D4CMPP2 0.4.0__py3-none-any.whl

D4CMPP2/_Data/BradleyMP.csv

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+key,name,compound,MP,csid,link,source,count,min,max,range
+27956,cyclobutylmethane,C1(CCC1)C,-161.51,11232,http://pubs.acs.org/doi/abs/10.1021/ja01142a048,Lemaire HP; Livingston RL Journal of the American Chemical Society; 74(22); 5732-5736 (1952),2,-161.51,-161.5,0.01
+16005,Nitrogen oxide,[O-][N+]#N,-90.8,923,http://msds.chem.ox.ac.uk/,academic website,2,-90.81,-90.8,0.01
+16127,Sulfuryl difluoride,FS(F)(=O)=O,-135.8,16647,http://msds.chem.ox.ac.uk/,academic website,2,-135.82,-135.8,0.02
+17138,disopyramide,CC(C)N(CCC(c1ccccn1)(c2ccccc2)C(N)=O)C(C)C,94.8,3002,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?285,2,94.75,94.8,0.05
+15628,Bromine,BrBr,-7.2,22817,http://msds.chem.ox.ac.uk/,academic website,2,-7.25,-7.2,0.05
+16624,Lomefloxacin,O=C(O)C2=CN(CC)c1c(F)c(c(F)cc1C2=O)N3CC(C)NCC3,239.75,3811,http://www.drugbank.ca/drugs/DB00978,DrugBank,3,239.75,239.8,0.05
+15962,"N,N-Dimethylmethanamine",CN(C)C,-117,1114,http://msds.chem.ox.ac.uk/,academic website,2,-117.08,-117,0.08
+16135,Tetrachloromethane,ClC(Cl)(Cl)Cl,-23,5730,http://msds.chem.ox.ac.uk/,academic website,8,-23,-22.92,0.08
+15862,Iodine,II,113.5,785,http://msds.chem.ox.ac.uk/,academic website,2,113.5,113.6,0.1
+15571,Acetylene,C#C,-80.8,6086,http://msds.chem.ox.ac.uk/,academic website,2,-80.8,-80.7,0.1
+13320,"1,1-dichloroethane",CC(Cl)Cl,-97,6125,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-97,-96.9,0.1
+2866,"2-methyl-2-nitro-1,3-propanediol",CC(CO)(CO)[N+](=O)[O-],150,6235,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25196,Alfa Aesar,2,150,150.1,0.1
+2508,2-chlorothiophene,c1cc(sc1)Cl,-72,7027,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10390,Alfa Aesar,2,-72,-71.9,0.1
+8151,N-propyl propionate,CCCOC(=O)CC,-76,7515,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20680,Alfa Aesar,2,-76,-75.9,0.1
+7376,isopropenyl acetate,CC(=C)OC(=O)C,-93,7628,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15618,Alfa Aesar,2,-93,-92.9,0.1
+8149,N-propyl formate,CCCOC=O,-93,7782,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18090,Alfa Aesar,2,-93,-92.9,0.1
+15280,"2-Methyl-1,3,5-trinitrobenzene",Cc1c(cc(cc1[N+](=O)[O-])[N+]([O-])=O)[N+]([O-])=O,80,8073,http://msds.chem.ox.ac.uk/,academic website,2,80,80.1,0.1
+13712,m-diethylbenzene,CCc1cccc(CC)c1,-84,8531,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-84,-83.9,0.1
+6164,6-methyl-5-hepten-2-one,CC(=CCCC(=O)C)C,-67,9478,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13335,Alfa Aesar,2,-67.1,-67,0.1
+13464,"2,3,3-trimethylpentane",CC(C)C(C)(C)CC,-101,10742,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-101,-100.9,0.1
+13455,"3,3-dimethylhexane",CC(C)(CC)CCC,-126,10759,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-126.1,-126,0.1
+13458,"2,2-dimethylhexane",CC(C)(C)CCCC,-121,11064,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-121.1,-121,0.1
+13317,"2,3,3-trimethyl-1-butene",C=C(C)C(C)(C)C,-110,11179,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-110,-109.9,0.1
+13459,2-methyl-3-ethylpentane,CC(C)C(CC)CC,-115,11370,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-115,-114.9,0.1
+13499,3-thiaheptane,CCSCCCC,-95,12011,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-95.1,-95,0.1
+13717,"1,2-dimethyl-4-ethylbenzene",Cc1ccc(CC)cc1C,-67,13040,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-67,-66.9,0.1
+13466,3-methyl-3-ethylpentane,CC(CC)(CC)CC,-91,13400,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-91,-90.9,0.1
+13619,"2,3,5-trimethylhexane",CC(C)CC(C)C(C)C,-128,13426,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-128,-127.9,0.1
+13629,"2,6-dimethylheptane",CC(C)CCCC(C)C,-103,13450,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-103,-102.9,0.1
+13413,"1,2-dimethylcyclohexene",CC=1CCCCC=1C,-84,14729,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-84.1,-84,0.1
+13604,propylcyclohexane,CCCC1CCCCC1,-95,14752,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-95,-94.9,0.1
+7287,hexachloropropene,C(=C(Cl)Cl)(C(Cl)(Cl)Cl)Cl,-73,15113,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07808,Alfa Aesar,2,-73,-72.9,0.1
+13906,"1-methyl-3,5-diethylbenzene",CCc1cc(C)cc(CC)c1,-74,15468,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-74.1,-74,0.1
+13308,"2,4-dimethyl-1-pentene",C=C(C)CC(C)C,-124,15794,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-124.1,-124,0.1
+13427,"2,3-dimethyl-2-hexene",C/C(C)=C(/C)CCC,-115,21998,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-115.1,-115,0.1
+13630,"2,3,3,4-tetramethylpentane",CC(C)C(C)(C)C(C)C,-102,26070,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-102.1,-102,0.1
+13410,1-ethylcyclohexene,CCC=1CCCCC=1,-110,66568,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-110,-109.9,0.1
+885,(chloromethyl)cyclopropane,C1CC1CCl,-91,72268,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06986,Alfa Aesar,2,-91,-90.9,0.1
+24735,1-methyl-2-ethylcyclopentane (trans),CC1CCCC1CC,-105.9,120488,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,-106,-105.9,0.1
+13217,isopropylcyclopropane,CC(C)C1CC1,-113,121640,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-113,-112.9,0.1
+13283,5-methyl-2-hexyne,CC(C)CC#CC,-93,126201,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-93,-92.9,0.1
+13201,ethylcyclobutane,CCC1CCC1,-143,221079,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-143,-142.9,0.1
+13203,cis-2-hexene,CCC/C=CC,-141,558930,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-141.1,-141,0.1
+13504,2-methoxyethyl_acetate,CC(=O)OCCOC,-65,13864773,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,-65.1,-65,0.1
+3899,3-ethylpyridine,CCc1cccnc1,-77,21105905,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20318,Alfa Aesar,2,-77,-76.9,0.1
+16144,Tetrahydrothiophene,C1CCCS1,-96,1095,http://msds.chem.ox.ac.uk/,academic website,3,-96.1,-96,0.1
+15629,Bromo(chloro)methane,BrCCl,-88,6093,http://msds.chem.ox.ac.uk/,academic website,3,-88,-87.9,0.1
+15296,2-Methyloxirane,CC1CO1,-112,6138,http://msds.chem.ox.ac.uk/,academic website,3,-112,-111.9,0.1
+7375,isoprene,CC(=C)C=C,-146,6309,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14619,Alfa Aesar,3,-146,-145.9,0.1
+13480,sec-butyl_acetate,CC(=O)OC(C)CC,-99,7472,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-99,-98.9,0.1
+7175,ethyl heptanoate,CCCCCCC(=O)OCC,-66,7509,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14729,Alfa Aesar,3,-66.1,-66,0.1
+6600,butyronitrile,CCCC#N,-112,7717,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02999,Alfa Aesar,3,-112,-111.9,0.1
+6854,diethyl sulfide,CCSCC,-104,9233,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03493,Alfa Aesar,3,-104,-103.9,0.1
+7190,ethyl methyl sulfide,CCSC,-106,11729,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02859,Alfa Aesar,3,-106,-105.9,0.1
+166,1-hexyne,CCCCC#C,-132,12209,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13156,Alfa Aesar,3,-132,-131.9,0.1
+4168,3-octyne,CCCCC#CCC,-104,76541,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12845,Alfa Aesar,3,-104,-103.9,0.1
+15519,5-Ethyl-2-methylpyridine,CCc1cnc(C)cc1,-71,21105900,http://msds.chem.ox.ac.uk/,academic website,3,-71,-70.9,0.1
+309,1-bromo-2-ethylbenzene,CCc1ccccc1Br,-68,21111882,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23449,Alfa Aesar,3,-68,-67.9,0.1
+8930,astemizole,COc5ccc(CCN1CCC(CC1)Nc3nc2ccccc2n3Cc4ccc(F)cc4)cc5,149,2160,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1376,4,149,149.1,0.1
+28099,Fenbufen,C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O,186,3218,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,186,186.1,0.1
+7218,ethylbenzene,CCc1ccccc1,-95,7219,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05908,Alfa Aesar,4,-95,-94.9,0.1
+15016,1-Chlorobutane,CCCCCl,-123,7714,http://msds.chem.ox.ac.uk/,academic website,4,-123.1,-123,0.1
+15694,Cyclopentene,C1C=CCC1,-135,8544,http://msds.chem.ox.ac.uk/,academic website,4,-135.1,-135,0.1
+15652,Butylbenzene,CCCCc1ccccc1,-88,7419,http://msds.chem.ox.ac.uk/,academic website,5,-88,-87.9,0.1
+15277,2-Methoxyethanol,OCCOC,-85,7728,http://msds.chem.ox.ac.uk/,academic website,5,-85.1,-85,0.1
+15353,"3,5,5-Trimethylcyclohex-2-en-1-one",O=C1C=C(C)CC(C)(C)C1,-8,6296,http://msds.chem.ox.ac.uk/,academic website,3,-8.1,-8,0.1
+673,"1,2-dibromoethane",C(CBr)Br,10,7551,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12766,Alfa Aesar,3,9.9,10,0.1
+172,1-hexadecene,CCCCCCCCCCCCCCC=C,4,11889,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02637,Alfa Aesar,3,4,4.1,0.1
+16055,Pentadecane,CCCCCCCCCCCCCCC,9.9,11885,http://msds.chem.ox.ac.uk/,academic website,4,9.9,10,0.1
+14481,diisopropyl_fumarate,CC(C)OC(=O)/C=C/C(=O)OC(C)C,2,4512524,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,2,2.1,0.1
+2574,2-ethylpyridine,CCc1ccccn1,-63,7242,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17352,Alfa Aesar,2,-63.1,-63,0.1
+294,1-bromo-3-chloropropane,C(CCl)CBr,-59,7715,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11395,Alfa Aesar,2,-59,-58.9,0.1
+7663,methyl dichloroacetate,COC(=O)C(Cl)Cl,-52,8013,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24399,Alfa Aesar,2,-52,-51.9,0.1
+14314,"1,1-diphenylethane",CC(c1ccccc1)c2ccccc2,-18,11424,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-18,-17.9,0.1
+13721,"1,3-dimethyl-4-ethylbenzene",Cc1cc(C)ccc1CC,-63,12829,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-63,-62.9,0.1
+13637,"3,3-diethylpentane",CCC(CC)(CC)CC,-33,13402,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-33.1,-33,0.1
+2507,2-chlorostyrene,C=Cc1ccccc1Cl,-63,14205,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21551,Alfa Aesar,2,-63.1,-63,0.1
+14059,1-nonanethiol,CCCCCCCCCS,-20,14349,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-20.1,-20,0.1
+14024,2-methyldecane,CCCCCCCCC(C)C,-49,21896,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-49,-48.9,0.1
+16126,Sulfuryl dichloride,ClS(Cl)(=O)=O,-54,23050,http://msds.chem.ox.ac.uk/,academic website,2,-54.1,-54,0.1
+3149,3-(aminomethyl)pyridine,c1cc(cnc1)CN,-21,28777,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23634,Alfa Aesar,2,-21.1,-21,0.1
+7658,methyl chloroacetate,COC(=O)CCl,-32,13872667,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10325,Alfa Aesar,2,-32.1,-32,0.1
+3029,2-phenylethyl acetate,CC(=O)OCCc1ccccc1,-31,21105987,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21238,Alfa Aesar,2,-31.1,-31,0.1
+14079,m-diisopropylbenzene,CC(C)c1cccc(c1)C(C)C,-63,7170,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-63.1,-63,0.1
+4196,3-picoline,Cc1cccnc1,-18,21106520,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14012,Alfa Aesar,3,-18.1,-18,0.1
+15838,Hexadecane,CCCCCCCCCCCCCCCC,18,10540,http://msds.chem.ox.ac.uk/,academic website,4,18,18.1,0.1
+15669,cis-Decahydronaphthalene,C1CC[C@@H]2CCCC[C@@H]2C1,-43,10179239,http://msds.chem.ox.ac.uk/,academic website,4,-43,-42.9,0.1
+15736,Dimethyl malonate,O=C(OC)CC(=O)OC,-62,21106102,http://msds.chem.ox.ac.uk/,academic website,4,-62,-61.9,0.1
+27518,2-ethylnaphthalene,CCc1ccc2ccccc2c1,-7.35,13063,http://webbook.nist.gov/cgi/cbook.cgi?ID=C939275&Units=SI&Mask=7,NIST Web Book,3,-7.45,-7.35,0.1
+27987,cyclopropylmethane,C1(CC1)C,-177.16,11167,http://pubs.acs.org/doi/abs/10.1021/ja01110a015,Gragson JT; Greenlee KW; Derfer JM; Boord CE Journal of the American Chemical Society; 75(14); 3344-3347 (1953),3,-177.3,-177.16,0.14
+4140,3-nitrobenzenesulfonyl chloride,c1cc(cc(c1)S(=O)(=O)Cl)[N+](=O)[O-],61,8163,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17670,Alfa Aesar,2,60.85,61,0.15
+483,"1,4-diethylbenzene",CCc1ccc(cc1)CC,-43,7448,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13343,Alfa Aesar,3,-43,-42.83,0.17
+15001,"1-Chloro-1,1-difluoroethane",CC(Cl)(F)F,-131,6148,http://msds.chem.ox.ac.uk/,academic website,2,-131,-130.8,0.2
+16152,Thioxomethanone,O=C=S,-139,9644,http://msds.chem.ox.ac.uk/,academic website,2,-139,-138.8,0.2
+13185,4-methylcyclopentene,CC1CC=CC1,-161,14893,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-161,-160.8,0.2
+13422,1-methyl-1-ethylcyclopentane,CC1(CC)CCCC1,-144,26072,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-144,-143.8,0.2
+13141,ethylcyclopropane,CCC1CC1,-149,64095,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-149.2,-149,0.2
+13215,1-methyl-1-ethylcyclopropane,CC1(CC)CC1,-130,84221,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-130.2,-130,0.2
+13206,"1,1,2-trimethylcyclopropane",CC1CC1(C)C,-138,121766,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-138.2,-138,0.2
+13129,"1,cis-3-pentadiene",C=CC=C/C,-141,558883,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-141,-140.8,0.2
+17123,chlordiazepoxide,Clc1ccc2N=C(C[N+]([O-])=C(c2c1)c3ccccc3)NC,236,10248513,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?270,2,236,236.2,0.2
+15785,Ethanethiol,CCS,-148,6103,http://msds.chem.ox.ac.uk/,academic website,3,-148,-147.8,0.2
+16080,Prop-1-ene,C=CC,-185,7954,http://msds.chem.ox.ac.uk/,academic website,4,-185.2,-185,0.2
+28008,decachlorobiphenyl,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl,306,15484,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,305.8,306,0.2
+568,"1,3-dimethyl-2-imidazolidinone",CN1CCN(C1=O)C,8,6409,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16001,Alfa Aesar,2,8,8.2,0.2
+272,1-bromooctadecane,CCCCCCCCCCCCCCCCCCBr,28,7926,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15588,Alfa Aesar,2,28,28.2,0.2
+4040,3-iodotoluene,Cc1cccc(c1)I,-27,11765,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10999,Alfa Aesar,2,-27.2,-27,0.2
+185,1-formylpiperidine,C1CCN(CC1)C=O,-31,16486,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23452,Alfa Aesar,2,-31,-30.8,0.2
+13730,"1,3-dimethyl-2-ethylbenzene",Cc1cccc(C)c1CC,-16,16887,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-16.2,-16,0.2
+14615,"2-iodo-1,3-dimethylbenzene",Cc1cccc(C)c1I,11,62314,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,11,11.2,0.2
+13640,"2,2,3,3-tetramethylpentane",CC(C)(C)C(C)(C)CC,-10,83703,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-10,-9.8,0.2
+1134,"2,2-difluoroethanol",C(C(F)F)O,-28,119963,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22201,Alfa Aesar,2,-28.2,-28,0.2
+16146,Tetranitromethane,O=[N+]([O-])C([N+]([O-])=O)([N+](=O)[O-])[N+]([O-])=O,14,13842838,http://msds.chem.ox.ac.uk/,academic website,2,13.8,14,0.2
+3506,"3,5-dimethylaniline",Cc1cc(cc(c1)N)C,10,21106578,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10570,Alfa Aesar,2,9.8,10,0.2
+1174,"2,3,4,5,6-pentafluorotoluene",Cc1c(c(c(c(c1F)F)F)F)F,-30,21168888,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21419,Alfa Aesar,2,-30,-29.8,0.2
+8209,o-xylene,Cc1ccccc1C,-25,6967,http://www.alfa.com/en/GP100W.pgm?DSSTK=32471,Alfa Aesar,3,-25.2,-25,0.2
+6378,alpha-methylstyrene,CC(=C)c1ccccc1,-23,7129,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03609,Alfa Aesar,3,-23.2,-23,0.2
+659,"1,2-diethylbenzene",CCc1ccccc1CC,-31,8335,http://www.alfa.com/en/GP100W.pgm?DSSTK=L18775,Alfa Aesar,3,-31.2,-31,0.2
+8113,N-octadecane,CCCCCCCCCCCCCCCCCC,28,11145,http://www.alfa.com/en/GP100W.pgm?DSSTK=44512,Alfa Aesar,3,28,28.2,0.2
+14969,"1,4-Dioxane",C1COCCO1,11.8,29015,http://msds.chem.ox.ac.uk/,academic website,3,11.8,12,0.2
+16175,Trifluoroacetic acid,FC(F)(F)C(=O)O,-15,10239201,http://msds.chem.ox.ac.uk/,academic website,3,-15.2,-15,0.2
+13493,benzyl_cyanide,N#CCc1ccccc1,-24,13839308,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-24,-23.8,0.2
+3303,"3,4-dichlorotoluene",Cc1ccc(c(c1)Cl)Cl,-15,21106517,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10763,Alfa Aesar,3,-15.2,-15,0.2
+14944,"1,3-Dichlorobenzene",Clc1cccc(Cl)c1,-24.8,13857694,http://msds.chem.ox.ac.uk/,academic website,4,-25,-24.8,0.2
+16077,Phenylmethanol,OCc1ccccc1,-15,13860335,http://msds.chem.ox.ac.uk/,academic website,4,-15.2,-15,0.2
+164,1h-indene,c1ccc2c(c1)CC=C2,-2,6949,http://www.alfa.com/en/GP100W.pgm?DSSTK=L12665,Alfa Aesar,2,-2,-1.8,0.2
+3189,3-(trifluoromethyl)phenol,c1cc(cc(c1)O)C(F)(F)F,-2,7098,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12784,Alfa Aesar,2,-2,-1.8,0.2
+8501,tetramethylurea,CN(C)C(=O)N(C)C,-1,11930,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16295,Alfa Aesar,2,-1.2,-1,0.2
+14712,"2,3,3-tribromobutane",BrC(C)C(Br)(Br)C,2,100802,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,1.8,2,0.2
+2917,2-methylbiphenyl,Cc1ccccc1c2ccccc2,0,12044,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01312,Alfa Aesar,3,-0.2,0,0.2
+3064,2-tert-butylphenol,CC(C)(C)c1ccccc1O,-7,6657,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07294,Alfa Aesar,2,-7,-6.8,0.2
+936,2-(2-hydroxyethyl)pyridine,c1ccnc(c1)CCO,-8,7392,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23579,Alfa Aesar,2,-8,-7.8,0.2
+7665,methyl dodecanoate,CCCCCCCCCCCC(=O)OC,5,7847,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12492,Alfa Aesar,2,5,5.2,0.2
+13732,"1,2,3,4-tetramethylbenzene",Cc1ccc(C)c(C)c1C,-6,9844,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-6.2,-6,0.2
+476,"1,4-diiodobutane",C(CCI)CI,6,11832,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16216,Alfa Aesar,2,5.8,6,0.2
+5414,4'-methylpropiophenone,CCC(=O)c1ccc(cc1)C,7,20140,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21673,Alfa Aesar,2,7,7.2,0.2
+15207,"2,6-Di-tert-butylpyridine",CC(C)(C)c1cccc(n1)C(C)(C)C,2,61785,http://msds.chem.ox.ac.uk/,academic website,2,2,2.2,0.2
+15636,But-2-yn-1-ol,CC#CCO,-2.2,12450,http://msds.chem.ox.ac.uk/,academic website,3,-2.2,-2,0.2
+15926,Morpholine,C1CNCCO1,-5,13837537,http://msds.chem.ox.ac.uk/,academic website,3,-5,-4.8,0.2
+5072,4-ethylaniline,CCc1ccc(cc1)N,-5,21106525,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24652,Alfa Aesar,3,-5,-4.8,0.2
+15777,Ethanamine,CCN,-81,6101,http://msds.chem.ox.ac.uk/,academic website,2,-81.2,-81,0.2
+7182,ethyl isobutyrate,CCOC(=O)C(C)C,-88,7065,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12966,Alfa Aesar,2,-88.2,-88,0.2
+7369,isopentyl butyrate,CCCC(=O)OCCC(C)C,-73,7507,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21103,Alfa Aesar,2,-73.2,-73,0.2
+7349,isobutyl acetate,CC(C)COC(=O)C,-99,7747,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14892,Alfa Aesar,2,-99,-98.8,0.2
+8619,triethyl borate,B(OCC)(OCC)OCC,-85,8659,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18728,Alfa Aesar,2,-85,-84.8,0.2
+5159,4-fluorobiphenyl,c1ccc(cc1)c2ccc(cc2)F,74,9089,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07170,Alfa Aesar,2,74,74.2,0.2
+8269,phenylacetylene,C#Cc1ccccc1,-45,10364,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12139,Alfa Aesar,2,-45,-44.8,0.2
+7214,ethyl valerate,CCCCC(=O)OCC,-91,10420,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14854,Alfa Aesar,2,-91.2,-91,0.2
+14047,pentyl_butyrate,O=C(CCC)OCCCCC,-73,10428,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,-73.2,-73,0.2
+13460,"2,2,3-trimethylpentane",CC(CC)C(C)(C)C,-112,10781,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-112.2,-112,0.2
+13330,"2,2-dimethylpentane",CC(C)(C)CCC,-124,11055,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-124,-123.8,0.2
+13333,2-methylhexane,CC(C)CCCC,-118,11094,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-118.2,-118,0.2
+13450,"2,2-dichloropropane",CC(C)(Cl)Cl,-34,11170,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-34,-33.8,0.2
+13371,2-thiahexane,CCCCSC,-98,11834,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-98,-97.8,0.2
+511,"1,4-cyclohexadiene",C1C=CCC=C1,-49,11838,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07337,Alfa Aesar,2,-49.2,-49,0.2
+13321,"1,1-dimethylcyclopentane",CC1(C)CCCC1,-70,14679,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-70,-69.8,0.2
+13932,3-bromopentane,BrC(CC)CC,-126,14966,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-126.2,-126,0.2
+13814,octyl_cyanide,CCCCCCCCC#N,-34,15846,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-34.2,-34,0.2
+7284,heptanoyl chloride,CCCCCCC(=O)Cl,-84,16383,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03315,Alfa Aesar,2,-84,-83.8,0.2
+8466,tert-butylcyclohexane,CC(C)(C)C1CCCCC1,-41,17481,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24126,Alfa Aesar,2,-41.2,-41,0.2
+13837,3-methylnonane,CCC(C)CCCCCC,-85,20844,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-85,-84.8,0.2
+13319,2-methyl-1-hexene,C=C(C)CCCC,-103,21073,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-103,-102.8,0.2
+13623,"2,3,3-trimethylhexane",CC(C)C(C)(C)CCC,-117,26065,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-117,-116.8,0.2
+13631,"3,3,4-trimethylhexane",CC(CC)C(C)(C)CC,-101,26067,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-101.2,-101,0.2
+13126,methacrylonitrile,C=C(C)C#N,-36,29101,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,-36,-35.8,0.2
+3947,3-fluoro-4-nitrotoluene,Cc1ccc(c(c1)F)[N+](=O)[O-],53,61281,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10840,Alfa Aesar,2,53,53.2,0.2
+13369,3-pentanethiol,CCC(S)CC,-111,62433,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-111,-110.8,0.2
+13599,isobutylcyclopentane,CC(C)CC1CCCC1,-115,69826,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-115.2,-115,0.2
+13607,2-methyl-1-octene,C=C(C)CCCCCC,-78,70705,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-78,-77.8,0.2
+24308,"3-heptanol, 5-methyl-",CC(CC)CC(O)CC,-91.2,78280,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,-91.2,-91,0.2
+13310,"3,4-dimethyl-trans-2-pentene",CC=C(/C)C(C)C,-124,553631,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-124.2,-124,0.2
+6310,acetaldehyde dimethyl acetal,CC(OC)OC,-113,13854808,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10939,Alfa Aesar,2,-113.2,-113,0.2
+14472,2-nitrobiphenyl,O=[N+]([O-])c2ccccc2c1ccccc1,37,21106576,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,37,37.2,0.2
+16011,N-Methylmethanamine,CNC,-92,654,http://msds.chem.ox.ac.uk/,academic website,3,-92.2,-92,0.2
+234,1-chlorooctane,CCCCCCCCCl,-58,7850,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04358,Alfa Aesar,3,-58,-57.8,0.2
+22,1-octanethiol,CCCCCCCCS,-49,7852,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07195,Alfa Aesar,3,-49.2,-49,0.2
+3214,"3,3-dimethyl-1-butene",CC(C)(C)C=C,-115,10737,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08693,Alfa Aesar,3,-115.2,-115,0.2
+14878,"1,1,1,2-Tetrachloroethane",ClCC(Cl)(Cl)Cl,-70,11911,http://msds.chem.ox.ac.uk/,academic website,3,-70.2,-70,0.2
+146,1-iodoheptane,CCCCCCCI,-48,19100,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24206,Alfa Aesar,3,-48.2,-48,0.2
+15387,3-Methylbutan-1-ol,CC(C)CCO,-117,29000,http://msds.chem.ox.ac.uk/,academic website,3,-117.2,-117,0.2
+7617,methyl 4-iodobenzoate,COC(=O)c1ccc(cc1)I,115,62484,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19342,Alfa Aesar,3,114.8,115,0.2
+14789,(2E)-But-2-enedinitrile,N#CC=CC#N,97,553503,http://msds.chem.ox.ac.uk/,academic website,3,96.8,97,0.2
+13110,allylamine,C=CCN,-88,13835977,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-88.2,-88,0.2
+7018,epichlorohydrin,C1C(O1)CCl,-57,13837112,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15823,Alfa Aesar,3,-57.2,-57,0.2
+15780,"Ethane-1,2-dithiol",SCCS,-41,13865015,http://msds.chem.ox.ac.uk/,academic website,3,-41.2,-41,0.2
+14175,m-bromotoluene,Cc1cc(Br)ccc1,-40,13875392,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-40,-39.8,0.2
+15456,4-Chloro-N-(propylcarbamoyl)benzenesulfonamide,O=S(=O)(NC(=O)NCCC)c1ccc(Cl)cc1,128,2626,http://msds.chem.ox.ac.uk/,academic website,4,127.8,128,0.2
+14915,"1,2,4-Trimethylbenzene",Cc1cc(C)c(C)cc1,-43.8,6977,http://msds.chem.ox.ac.uk/,academic website,4,-44,-43.8,0.2
+14941,"1,3-Dibromopropane",BrCCCBr,-34,7710,http://msds.chem.ox.ac.uk/,academic website,4,-34.2,-34,0.2
+16206,Valeronitrile,CCCCC#N,-96,7770,http://msds.chem.ox.ac.uk/,academic website,4,-96.2,-96,0.2
+15798,Ethyl acrylate,C=CC(=O)OCC,-71,8490,http://msds.chem.ox.ac.uk/,academic website,4,-71.2,-71,0.2
+15267,2-Iodo-2-methylpropane,CC(C)(C)I,-38,10733,http://msds.chem.ox.ac.uk/,academic website,4,-38.2,-38,0.2
+15344,"3,3-Dimethylbut-1-yne",C#CC(C)(C)C,-78,12924,http://msds.chem.ox.ac.uk/,academic website,4,-78.2,-78,0.2
+15729,Dimethoxymethane,COCOC,-105,13837190,http://msds.chem.ox.ac.uk/,academic website,4,-105,-104.8,0.2
+15008,1-Chloro-3-methylbenzene,Cc1cc(Cl)ccc1,-48,13875230,http://msds.chem.ox.ac.uk/,academic website,4,-48,-47.8,0.2
+8115,N-octane,CCCCCCCC,-57,349,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13181,Alfa Aesar,5,-57,-56.8,0.2
+15691,Cyclopentane,C1CCCC1,-94,8896,http://msds.chem.ox.ac.uk/,academic website,5,-94,-93.8,0.2
+14875,"1,1,1,2,2-Pentachloroethane",ClC(Cl)C(Cl)(Cl)Cl,-29,6179,http://msds.chem.ox.ac.uk/,academic website,3,-29,-28.78,0.22
+8378,quinoline,c1ccc2c(c1)cccn2,-15,6780,http://www.alfa.com/en/GP100W.pgm?DSSTK=43225,Alfa Aesar,2,-15,-14.78,0.22
+15872,Isopentane,CC(C)CC,-160,6308,http://msds.chem.ox.ac.uk/,academic website,3,-160,-159.77,0.23
+4898,"4-chloro-3,5-dinitrobenzonitrile",c1c(cc(c(c1[N+](=O)[O-])Cl)[N+](=O)[O-])C#N,141,15209,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03413,Alfa Aesar,2,140.75,141,0.25
+9004,valnoctamide,CCC(C)C(CC)C(N)=O,114,18974,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1450,2,113.75,114,0.25
+4621,4-benzoylbutyric acid,c1ccc(cc1)C(=O)CCCC(=O)O,127,66547,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04013,Alfa Aesar,2,127,127.25,0.25
+15583,Aniline,Nc1ccccc1,-6,5889,http://msds.chem.ox.ac.uk/,academic website,10,-6.3,-6,0.3
+6971,diphenylacetonitrile,c1ccc(cc1)C(C#N)c2ccccc2,74,6576,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02404,Alfa Aesar,2,74,74.3,0.3
+14886,"1,1,1-Trifluoroethane",CC(F)(F)F,-111,9484,http://msds.chem.ox.ac.uk/,academic website,2,-111.3,-111,0.3
+13720,1-methyl-3-isopropylbenzene,Cc1cccc(c1)C(C)C,-64,10355,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-64,-63.7,0.3
+7003,dotriacontane,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,70,10542,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17480,Alfa Aesar,2,69.7,70,0.3
+7675,methyl isobutyrate,CC(C)C(=O)OC,-85,10571,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14070,Alfa Aesar,2,-85,-84.7,0.3
+19434,"4-octanol, (.+-.)-",CCCC(O)CCCC,-40.7,11031,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,-41,-40.7,0.3
+13451,"1,1-dimethylcyclohexane",CC1(C)CCCCC1,-33,11062,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-33.3,-33,0.3
+13477,"2,2,3,3-tetramethylbutane",CC(C)(C)C(C)(C)C,101,11185,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,100.7,101,0.3
+13304,"2,4-dimethyl-2-pentene",CC(C)=C/C(C)C,-128,11757,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-128,-127.7,0.3
+8150,N-propyl hexanoate,CCCCCC(=O)OCCC,-69,11790,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25215,Alfa Aesar,2,-69,-68.7,0.3
+13290,pentyl_cyanide,CCCCCC#N,-80,11846,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-80.3,-80,0.3
+6946,di-n-pentyl sulfide,CCCCCSCCCCC,-51,12810,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04649,Alfa Aesar,2,-51.3,-51,0.3
+13711,"1,3-dimethyl-5-ethylbenzene",Cc1cc(C)cc(CC)c1,-84,13038,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-84.3,-84,0.3
+13722,1-methyl-2-propylbenzene,CCCc1ccccc1C,-60,13471,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-60.3,-60,0.3
+13430,ethylcyclohexane,CCC1CCCCC1,-111,14751,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-111.3,-111,0.3
+13724,"1,4-dimethyl-2-ethylbenzene",Cc1ccc(C)cc1CC,-54,14888,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-54,-53.7,0.3
+13426,propylcyclopentane,CCCC1CCCC1,-117,15438,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-117.3,-117,0.3
+13624,4-methyloctane,CC(CCC)CCCC,-113,15802,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-113.3,-113,0.3
+13628,"2,2,5-trimethylhexane",CC(C)CCC(C)(C)C,-106,17976,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-106,-105.7,0.3
+13314,"2,3-dimethyl-2-pentene",C/C(C)=C(/C)CC,-118,23718,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-118.3,-118,0.3
+13836,5-methylnonane,CCCCC(C)CCCC,-88,25609,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-88,-87.7,0.3
+13632,"2,2-dimethyl-3-ethylpentane",CCC(CC)C(C)(C)C,-99,26068,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-99.3,-99,0.3
+5155,4-fluorobenzotrifluoride,c1cc(ccc1C(F)(F)F)F,-42,61190,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13377,Alfa Aesar,2,-42,-41.7,0.3
+13133,3-methyl-1-butyne,C#CC(C)C,-90,62241,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-90,-89.7,0.3
+6357,allylcyclopentane,C=CCC1CCCC1,-111,69505,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20228,Alfa Aesar,2,-111,-110.7,0.3
+636,"1,3,5-benzenetricarbonyl chloride",c1c(cc(cc1C(=O)Cl)C(=O)Cl)C(=O)Cl,36,70514,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07255,Alfa Aesar,2,36,36.3,0.3
+13838,"2,4-dimethyl-3-isopropylpentane",CC(C)C(C(C)C)C(C)C,-82,452568,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-82,-81.7,0.3
+13844,"2,2,3,4,4-pentamethylpentane",CC(C)(C)C(C)C(C)(C)C,-39,452969,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-39,-38.7,0.3
+13280,2-methyl-3-hexyne,CCC#CC(C)C,-117,454272,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-117,-116.7,0.3
+13307,4-methyl-trans-2-hexene,CC=CC(C)CC,-126,4512638,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-126,-125.7,0.3
+13309,5-methyl-trans-2-hexene,CC(C)CC=CC,-124,4512641,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-124.3,-124,0.3
+13818,1-chloro-2-ethylbenzene,CCc1ccccc1Cl,-83,21111805,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. I; American Chemical Society; Washington; 1955.,2,-83,-82.7,0.3
+15643,Butan-2-ol,CC(O)CC,-115,6320,http://msds.chem.ox.ac.uk/,academic website,3,-115,-114.7,0.3
+64,1-propanethiol,CCCS,-113,7560,http://www.alfa.com/en/GP100W.pgm?DSSTK=43420,Alfa Aesar,3,-113.3,-113,0.3
+1339,"2,4,4-trimethyl-2-pentene",CC(=CC(C)(C)C)C,-106,7581,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20773,Alfa Aesar,3,-106.3,-106,0.3
+13661,ethyl_isovalerate,CC(C)CC(=O)OCC,-99,7657,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-99.3,-99,0.3
+80,1-pentanethiol,CCCCCS,-76,7776,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04330,Alfa Aesar,3,-76,-75.7,0.3
+274,1-bromohexane,CCCCCCBr,-85,7810,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15166,Alfa Aesar,3,-85,-84.7,0.3
+13104,2-butyne,CC#CC,-32,9990,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-32.3,-32,0.3
+15710,Dibutyl sulfide,CCCCSCCCC,-80,10536,http://msds.chem.ox.ac.uk/,academic website,3,-80,-79.7,0.3
+5084,4-ethyltoluene,CCc1ccc(cc1)C,-62,11660,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02120,Alfa Aesar,3,-62.3,-62,0.3
+3009,2-pentyne,CCC#CC,-109,11807,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02973,Alfa Aesar,3,-109.3,-109,0.3
+15295,2-Methyloctane,CC(C)CCCCCC,-80,17558,http://msds.chem.ox.ac.uk/,academic website,3,-80.3,-80,0.3
+8776,benzarone,CCc2oc1ccccc1c2C(=O)c3ccc(O)cc3,124,224468,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1222,3,124,124.3,0.3
+14895,"1,1,2-Trichloroethene",ClC=C(/Cl)Cl,-85,13837280,http://msds.chem.ox.ac.uk/,academic website,3,-85,-84.7,0.3
+13936,benzyl_acetate,CC(=O)OCc1ccccc1,-51,13850405,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-51.3,-51,0.3
+6352,allyl iodide,C=CCI,-99,21171407,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11822,Alfa Aesar,3,-99.3,-99,0.3
+15719,Diethyl ether,CCOCC,-116,3168,http://msds.chem.ox.ac.uk/,academic website,4,-116.3,-116,0.3
+15889,Mesitylene,Cc1cc(C)cc(C)c1,-45,7659,http://msds.chem.ox.ac.uk/,academic website,4,-45,-44.7,0.3
+15647,Butane-1-thiol,CCCCS,-116,7721,http://msds.chem.ox.ac.uk/,academic website,4,-116,-115.7,0.3
+15830,Heptanal,CCCCCCC=O,-43,7838,http://msds.chem.ox.ac.uk/,academic website,4,-43.3,-43,0.3
+15121,"2,2,4-Trimethylpentane",CC(C)CC(C)(C)C,-107,10445,http://msds.chem.ox.ac.uk/,academic website,4,-107.3,-107,0.3
+15048,1-Iodopropane,CCCI,-101,31029,http://msds.chem.ox.ac.uk/,academic website,4,-101.3,-101,0.3
+15696,Dec-1-ene,CCCCCCCCC=C,-66,12809,http://msds.chem.ox.ac.uk/,academic website,5,-66.3,-66,0.3
+15847,Hexane,CCCCCC,-95,7767,http://msds.chem.ox.ac.uk/,academic website,6,-95.3,-95,0.3
+6587,bromotrichloromethane,C(Cl)(Cl)(Cl)Br,-6,6143,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10824,Alfa Aesar,2,-6,-5.7,0.3
+14668,2-methylheptadecane,CC(C)CCCCCCCCCCCCCCC,6,14530,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,5.7,6,0.3
+7459,methoxyacetic acid,COCC(=O)O,8,11750,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22917,Alfa Aesar,3,7.7,8,0.3
+16172,Tridecane,CCCCCCCCCCCCC,-5,11882,http://msds.chem.ox.ac.uk/,academic website,4,-5.3,-5,0.3
+15783,Ethaneperoxoic acid,CC(=O)OO,0.1,6336,http://msds.chem.ox.ac.uk/,academic website,2,-0.2,0.1,0.3
+14582,decylcyclohexane,CCCCCCCCCCC1CCCCC1,-2,14942,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-2,-1.7,0.3
+14630,o-chloroiodobenzene,Ic1ccccc1Cl,1,21171406,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,0.7,1,0.3
+14566,1-chlorododecane,CCCCCCCCCCCCCl,-9,7900,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-9.3,-9,0.3
+13729,"1,2,3,5-tetramethylbenzene",Cc1cc(C)c(C)c(C)c1,-24,10245,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-24,-23.7,0.3
+3738,3-bromopyridine,c1cc(cnc1)Br,-27,11783,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12894,Alfa Aesar,2,-27.3,-27,0.3
+14247,1-chlorodecane,CCCCCCCCCCCl,-31,13248,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-31.3,-31,0.3
+7209,ethyl tetradecanoate,CCCCCCCCCCCCCC(=O)OCC,12,29023,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11646,Alfa Aesar,2,12,12.3,0.3
+14680,"1,1,2-tribromoethane",BrC(Br)CBr,-29,59607,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-29.3,-29,0.3
+480,"1,4-difluoro-2-nitrobenzene",c1cc(c(cc1F)[N+](=O)[O-])F,-12,61086,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11807,Alfa Aesar,2,-12,-11.7,0.3
+8474,tetrachloroethylene,C(=C(Cl)Cl)(Cl)Cl,-22,13837281,http://www.alfa.com/en/GP100W.pgm?DSSTK=32437,Alfa Aesar,2,-22.3,-22,0.3
+14004,p-chlorocumene,CC(C)c1ccc(Cl)cc1,-12,21159680,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. I; American Chemical Society; Washington; 1955.,2,-12.3,-12,0.3
+7380,isopropyl acetoacetate,CC(C)OC(=O)CC(=O)C,-27,21171506,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11907,Alfa Aesar,2,-27.3,-27,0.3
+14702,m-bromoiodobenzene,Ic1cccc(Br)c1,-9,11073,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-9.3,-9,0.3
+7343,iodobenzene,c1ccc(cc1)I,-31,11087,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12788,Alfa Aesar,3,-31.3,-31,0.3
+148,1-iododecane,CCCCCCCCCCI,-16,15480,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16173,Alfa Aesar,3,-16.3,-16,0.3
+15611,Benzonitrile,N#Cc1ccccc1,-13,7224,http://msds.chem.ox.ac.uk/,academic website,4,-13,-12.7,0.3
+15702,Decane,CCCCCCCCCC,-30,14840,http://msds.chem.ox.ac.uk/,academic website,6,-30,-29.7,0.3
+8177,o-benzoic sulfimide,c1ccc2c(c1)C(=O)NS2(=O)=O,229,4959,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23938,Alfa Aesar,2,229,229.3,0.3
+21501,p-methylsulfonylamphenicol,O=S(C)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl,165,5240,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,165,165.3,0.3
+15664,Chloroethane,CCCl,-139,6097,http://msds.chem.ox.ac.uk/,academic website,2,-139,-138.7,0.3
+8199,o-toluenesulfonamide,Cc1ccccc1S(=O)(=O)N,156,6658,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20544,Alfa Aesar,2,156,156.3,0.3
+1965,2-amino-4-methylpyrimidine,Cc1ccnc(n1)N,160,7651,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16081,Alfa Aesar,2,160,160.3,0.3
+13298,"cis-1,3-dimethylcyclopentane",C[C@@H]1CC[C@H](C)C1,-134,16396,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-134,-133.7,0.3
+13299,"2,3-dimethyl-1-pentene",C=C(C)C(C)CC,-134,17800,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-134.3,-134,0.3
+13300,"3,3-dimethyl-1-pentene",C=CC(C)(C)CC,-134,17801,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-134.3,-134,0.3
+14476,m-bromobenzamide,O=C(N)c1cc(Br)ccc1,155,81061,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,155,155.3,0.3
+16824,Pentazocine,C/C(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C,146.3,390041,http://www.drugbank.ca/drugs/DB00652,DrugBank,2,146,146.3,0.3
+28589,Thianthrene,C1=CC=C2C(=C1)SC3=CC=CC=C3S2,159,6842,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),3,159,159.3,0.3
+1309,"2,3-dimethyl-1-butene",CC(C)C(=C)C,-157,10775,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05675,Alfa Aesar,3,-157.3,-157,0.3
+440,"1,5-hexadiene",C=CCCC=C,-141,11110,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13650,Alfa Aesar,3,-141,-140.7,0.3
+2858,2-methyl-1-pentene,CCCC(=C)C,-136,12446,http://www.alfa.com/en/GP100W.pgm?DSSTK=H53373,Alfa Aesar,3,-136,-135.7,0.3
+15299,2-Methylpentane,CC(C)CCC,-154,7604,http://msds.chem.ox.ac.uk/,academic website,4,-154,-153.7,0.3
+15291,2-Methylbut-2-ene,CC=C(/C)C,-134,10113,http://msds.chem.ox.ac.uk/,academic website,4,-134,-133.7,0.3
+28384,PCB-15,C1=CC(=CC=C1C2=CC=C(C=C2)Cl)Cl,149,15474,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,149,149.3,0.3
+8858,metoclopramide,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,147,4024,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1304,5,147,147.3,0.3
+16064,Pentane,CCCCC,-130,7712,http://msds.chem.ox.ac.uk/,academic website,5,-130,-129.7,0.3
+15952,"N,N-Diethylethanamine",CCN(CC)CC,-115,8158,http://msds.chem.ox.ac.uk/,academic website,9,-115,-114.7,0.3
+7249,formic acid,C(=O)O,8,278,http://www.alfa.com/en/GP100W.pgm?DSSTK=36617,Alfa Aesar,4,8,8.32,0.32
+8717,valeric acid,CCCCC(=O)O,-34,7701,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16238,Alfa Aesar,7,-34,-33.66,0.34
+15635,But-1-ene,C=CCC,-185,7556,http://msds.chem.ox.ac.uk/,academic website,3,-185.35,-185,0.35
+15806,Ethylene,C=C,-169,6085,http://msds.chem.ox.ac.uk/,academic website,4,-169.35,-169,0.35
+27240,"5-Methyl-1,3,4-thiadiazol-2-amine",n1nc(sc1C)N,224.85,60308,http://scripts.iucr.org/cgi-bin/paper?gg1069,IUCr,2,224.5,224.85,0.35
+13361,3-methyl-3-pentanol,CC(O)(CC)CC,-24,6248,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-24,-23.6,0.4
+16174,Triethyl phosphate,CCOP(=O)(OCC)OCC,-56,6287,http://msds.chem.ox.ac.uk/,academic website,2,-56.4,-56,0.4
+15039,1H-Pyrrole,c1cccn1,-23,7736,http://msds.chem.ox.ac.uk/,academic website,2,-23.4,-23,0.4
+7324,indane,c1ccc2c(c1)CCC2,-51,9903,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21442,Alfa Aesar,2,-51.4,-51,0.4
+5408,4-methylcyclohexanone,CC1CCC(=O)CC1,-41,11041,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13186,Alfa Aesar,2,-41,-40.6,0.4
+19118,2-methyl-2-heptanol,CC(C)(O)CCCCC,-50.4,11741,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,-50.4,-50,0.4
+1673,"2,5-dimethylthiophene",Cc1ccc(s1)C,-63,11998,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10869,Alfa Aesar,2,-63,-62.6,0.4
+13719,1-methyl-4-propylbenzene,CCCc1ccc(C)cc1,-64,13473,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-64,-63.6,0.4
+6934,di-n-butyl sulfoxide,CCCCS(=O)CCCC,33,15708,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23672,Alfa Aesar,2,32.6,33,0.4
+14082,1-chlorononane,CCCCCCCCCCl,-39,16268,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-39.4,-39,0.4
+13677,2-octanol,CC(O)CCCCCC,-32,18920,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-32,-31.6,0.4
+13452,"1,1,2-trimethylcyclopentane",CC1CCCC1(C)C,-22,32553,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-22,-21.6,0.4
+8070,N-hexyl formate,CCCCCCOC=O,-63,55123,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06226,Alfa Aesar,2,-63,-62.6,0.4
+13845,"2,2,3,3,4-pentamethylpentane",CC(C)(C)C(C)(C)C(C)C,-36,452968,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-36.4,-36,0.4
+7200,ethyl phenylacetate,CCOC(=O)Cc1ccccc1,-29,13885245,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19356,Alfa Aesar,2,-29.4,-29,0.4
+2940,2-methylthiophene,Cc1cccs1,-63,21168808,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12736,Alfa Aesar,2,-63.4,-63,0.4
+13824,1-chloro-4-ethylbenzene,CCc1ccc(Cl)cc1,-63,21242799,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. I; American Chemical Society; Washington; 1955.,2,-63,-62.6,0.4
+15818,Glycerol,OCC(O)CO,17.8,733,http://msds.chem.ox.ac.uk/,academic website,3,17.8,18.2,0.4
+13939,butyl_phenyl_ether,CCCCOc1ccccc1,-19,13673,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-19.4,-19,0.4
+4208,3-tert-butyltoluene,Cc1cccc(c1)C(C)(C)C,-41,31082,http://www.alfa.com/en/GP100W.pgm?DSSTK=H32668,Alfa Aesar,3,-41.4,-41,0.4
+492,"1,4-dibromopentane",CC(CCCBr)Br,-34,71414,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09842,Alfa Aesar,3,-34.4,-34,0.4
+16101,Pyridine,c1ccccn1,-42,1020,http://msds.chem.ox.ac.uk/,academic website,4,-42,-41.6,0.4
+15630,Bromobenzene,Brc1ccccc1,-31,7673,http://msds.chem.ox.ac.uk/,academic website,4,-31,-30.6,0.4
+14912,"1,2,3-Trimethylbenzene",Cc1cccc(C)c1C,-25,10236,http://msds.chem.ox.ac.uk/,academic website,4,-25.4,-25,0.4
+16199,Undecane,CCCCCCCCCCC,-26,13619,http://msds.chem.ox.ac.uk/,academic website,4,-26,-25.6,0.4
+15567,Acetic acid,CC(=O)O,16.7,171,http://msds.chem.ox.ac.uk/,academic website,5,16.6,17,0.4
+8231,pentafluorobenzonitrile,C(#N)c1c(c(c(c(c1F)F)F)F)F,2,63077,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13575,Alfa Aesar,2,2,2.4,0.4
+1471,"2,4-dichlorobenzyl chloride",c1cc(c(cc1Cl)Cl)CCl,-3,6942,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11435,Alfa Aesar,3,-3,-2.6,0.4
+15292,2-Methylbut-3-yn-2-ol,C#CC(C)(C)O,2.6,21106133,http://msds.chem.ox.ac.uk/,academic website,3,2.6,3,0.4
+624,"1,3,5-triisopropylbenzene",CC(C)c1cc(cc(c1)C(C)C)C(C)C,-7,12329,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13453,Alfa Aesar,2,-7.4,-7,0.4
+13850,"2,2,5,5-tetramethylhexane",CC(C)(C)CCC(C)(C)C,-13,13448,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-13,-12.6,0.4
+8720,valerophenone,CCCCC(=O)c1ccccc1,-9,59482,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10525,Alfa Aesar,2,-9.4,-9,0.4
+14319,2-methyldiphenylmethane,Cc2ccccc2Cc1ccccc1,7,62938,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,6.6,7,0.4
+4275,4-(aminomethyl)pyridine,c1cnccc1CN,-8,69736,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06345,Alfa Aesar,2,-8,-7.6,0.4
+6859,diethylene glycol,C(COCCO)O,-10,13835180,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14728,Alfa Aesar,2,-10.4,-10,0.4
+15705,Decylbenzene,CCCCCCCCCCc1ccccc1,-14,7430,http://msds.chem.ox.ac.uk/,academic website,3,-14.4,-14,0.4
+3832,3-chloroaniline,c1cc(cc(c1)Cl)N,-10,13869451,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12019,Alfa Aesar,3,-10.4,-10,0.4
+15767,Dodecane,CCCCCCCCCCCC,-9.6,7890,http://msds.chem.ox.ac.uk/,academic website,5,-10,-9.6,0.4
+15892,Methanamine,CN,-93,6089,http://msds.chem.ox.ac.uk/,academic website,2,-93.4,-93,0.4
+16142,Tetrafluoromethane,FC(F)(F)F,-184,6153,http://msds.chem.ox.ac.uk/,academic website,2,-184,-183.6,0.4
+248,1-chloro-3-methylbutane,CC(C)CCCl,-104,7605,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11371,Alfa Aesar,2,-104.4,-104,0.4
+7379,isopropyl acetate,CC(C)OC(=O)C,-73,7627,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09337,Alfa Aesar,2,-73.4,-73,0.4
+15301,2-Methylprop-1-ene,C=C(C)C,-140,7957,http://msds.chem.ox.ac.uk/,academic website,2,-140.4,-140,0.4
+8181,octafluorotoluene,c1(c(c(c(c(c1F)F)F)F)F)C(F)(F)F,-66,9522,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11453,Alfa Aesar,2,-66,-65.6,0.4
+7168,ethyl chloroformate,CCOC(=O)Cl,-81,10465,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06311,Alfa Aesar,2,-81,-80.6,0.4
+13428,"2,3,4-trimethyl-2-pentene",C/C(C)=C(/C)C(C)C,-113,10796,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-113.4,-113,0.4
+4066,"3-methyl-1,2-butadiene",CC(=C=C)C,-114,11222,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10159,Alfa Aesar,2,-114,-113.6,0.4
+13331,3-ethylpentane,CCC(CC)CC,-119,11551,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-119,-118.6,0.4
+6947,di-n-propyl disulfide,CCCSSCCC,-86,11871,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09881,Alfa Aesar,2,-86,-85.6,0.4
+16018,Nonadecanoic acid,O=C(O)CCCCCCCCCCCCCCCCCC,69,12071,http://msds.chem.ox.ac.uk/,academic website,2,69,69.4,0.4
+1124,"2,2-dichloroacetamide",C(C(=O)N)(Cl)Cl,99,12173,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00315,Alfa Aesar,2,99,99.4,0.4
+13295,"4,4-dimethyl-1-pentene",CC(C)(C)CC=C,-137,12444,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-137,-136.6,0.4
+13839,2-methylnonane,CC(C)CCCCCCC,-75,12807,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-75,-74.6,0.4
+13620,"2,4-dimethyl-3-ethylpentane",CC(C)C(CC)C(C)C,-122,13421,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-122.4,-122,0.4
+13293,ethylcyclopentane,CCC1CCCC1,-138,14686,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-138.4,-138,0.4
+13999,o-chlorocumene,CC(C)c1ccccc1Cl,-74,15532,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. I; American Chemical Society; Washington; 1955.,2,-74.4,-74,0.4
+13627,3-methyloctane,CC(CC)CCCCC,-108,15801,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-108,-107.6,0.4
+13429,isopropylcyclopentane,CC(C)C1CCCC1,-111,18604,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-111.4,-111,0.4
+13423,"1,1,3-trimethylcyclopentane",CC1CCC(C)(C)C1,-142,19413,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-142.4,-142,0.4
+13415,"4,4-dimethylcyclohexene",CC1(C)CC=CCC1,-74,24634,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-74.4,-74,0.4
+13626,"2,4,4-trimethylhexane",CC(C)CC(C)(C)CC,-113,26066,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-113.4,-113,0.4
+13134,"1,trans-3-pentadiene",C=CC=CC,-87,56020,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-87.4,-87,0.4
+8605,tribromofluoromethane,C(F)(Br)(Br)Br,-74,61026,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18124,Alfa Aesar,2,-74,-73.6,0.4
+13284,"1,2-dimethylcyclopentene",CC=1CCCC=1C,-90,63026,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-90.4,-90,0.4
+17145,fludioxonil,N#Cc3cncc3c1cccc2OC(F)(F)Oc12,199.4,77916,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?292,2,199.4,199.8,0.4
+13706,2-bromo-1-butene,BrC(=C)CC,-133,81237,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-133.4,-133,0.4
+13191,4-methyl-1-pentyne,CC(C)CC#C,-105,122546,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-105,-104.6,0.4
+13291,2-methyl-trans-3-hexene,CCC=CC(C)C,-142,4509420,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-142,-141.6,0.4
+6780,diallylamine,C=CCNCC=C,-88,21106561,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18950,Alfa Aesar,2,-88.4,-88,0.4
+16083,Propane,CCC,-188,6094,http://msds.chem.ox.ac.uk/,academic website,3,-188,-187.6,0.4
+279,1-bromobutane,CCCCBr,-112,7711,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10696,Alfa Aesar,3,-112.4,-112,0.4
+13107,cyclobutane,C1CCC1,-91,8894,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,3,-91,-90.6,0.4
+15860,Icosanoic acid,O=C(O)CCCCCCCCCCCCCCCCCCC,75,10035,http://msds.chem.ox.ac.uk/,academic website,3,75,75.4,0.4
+141,1-iodopentane,CCCCCI,-86,11830,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20781,Alfa Aesar,3,-86,-85.6,0.4
+13302,2-methyl-2-hexene,C/C(C)=CCCC,-130,16689,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,3,-130.4,-130,0.4
+2684,2-hexyne,CCCC#CC,-90,31016,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22405,Alfa Aesar,3,-90,-89.6,0.4
+13294,trans-3-heptene,CCCC=CCC,-137,4512648,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,3,-137,-136.6,0.4
+16649,Clozapine,CN1CCN(CC1)C2=Nc4cc(Cl)ccc4Nc3ccccc23,183.5,10442628,http://www.drugbank.ca/drugs/DB00363,DrugBank,3,183.5,183.9,0.4
+672,"1,2-dibromobutane",CCC(CBr)Br,-65,21171408,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20356,Alfa Aesar,3,-65.4,-65,0.4
+6349,allyl bromide,C=CCBr,-119,7553,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11766,Alfa Aesar,4,-119.4,-119,0.4
+15797,Ethyl acetate,CC(=O)OCC,-84,8525,http://msds.chem.ox.ac.uk/,academic website,4,-84,-83.6,0.4
+15274,2-Methoxy-2-methylpropane,CC(C)(C)OC,-109,14672,http://msds.chem.ox.ac.uk/,academic website,4,-109,-108.6,0.4
+15631,Bromoethane,BrCC,-119,6092,http://msds.chem.ox.ac.uk/,academic website,5,-119,-118.6,0.4
+13103,ethanol,CCO,-114,682,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,8,-114.4,-114,0.4
+16090,Propionic acid,CCC(=O)O,-20.8,1005,http://msds.chem.ox.ac.uk/,academic website,5,-21.1,-20.7,0.4
+13139,cis-2-pentene,CC=C/CC,-151,4483638,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-151.41,-151,0.41
+27979,cyclopropane,C1CC1,-127.15,6111,http://webbook.nist.gov/cgi/cbook.cgi?ID=C75194&Units=SI&Mask=7,NIST Web Book,3,-127.56,-127.15,0.41
+15831,Heptane,CCCCCCC,-91,8560,http://msds.chem.ox.ac.uk/,academic website,5,-91,-90.59,0.41
+14316,4-methyldiphenylmethane,Cc2ccc(Cc1ccccc1)cc2,5,62501,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,3,4.58,5,0.42
+16143,Tetrahydrofuran,C1CCCO1,-108,7737,http://msds.chem.ox.ac.uk/,academic website,4,-108.44,-108,0.44
+21,1-octene,CCCCCCC=C,-102,7833,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11146,Alfa Aesar,4,-102.15,-101.7,0.45
+13277,1-methylcyclohexene,CC=1CCCCC=1,-120,11086,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,3,-120.45,-120,0.45
+15834,Hex-1-ene,C=CCCCC,-140,11109,http://msds.chem.ox.ac.uk/,academic website,5,-140.15,-139.7,0.45
+15914,Methyl methacrylate,C=C(C)C(=O)OC,-48,6406,http://msds.chem.ox.ac.uk/,academic website,4,-48,-47.55,0.45
+7389,isoquinoline,c1ccc2cnccc2c1,26,8098,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21279,Alfa Aesar,2,26,26.47,0.47
+15896,Methanol,CO,-98,864,http://msds.chem.ox.ac.uk/,academic website,9,-98,-97.53,0.47
+670,"1,2-dibromopropane",CC(CBr)Br,-55,6305,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22994,Alfa Aesar,3,-55.49,-55,0.49
+8280,"phloroglucinol, anhydrous",c1c(cc(cc1O)O)O,218,352,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25502,Alfa Aesar,2,218,218.5,0.5
+15220,2-Amino-1-phenylethanol,OC(CN)c1ccccc1,57,975,http://msds.chem.ox.ac.uk/,academic website,2,56.5,57,0.5
+3046,2-picolinic acid,c1ccnc(c1)C(=O)O,137,993,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14749,Alfa Aesar,2,136.5,137,0.5
+15931,"N-(3-Aminopropyl)butane-1,4-diamine",NCCCNCCCCN,23.5,1071,http://msds.chem.ox.ac.uk/,academic website,2,23.5,24,0.5
+4609,4-aminopyridine,c1cnccc1N,159,1664,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12405,Alfa Aesar,2,158.5,159,0.5
+7309,homovanillic acid,COc1cc(ccc1O)CC(=O)O,143,1675,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12441,Alfa Aesar,2,143,143.5,0.5
+6049,6-acetamidohexanoic acid,CC(=O)NCCCCCC(=O)O,104,1928,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23623,Alfa Aesar,2,104,104.5,0.5
+15527,"6,6,9-Trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol",Cc2cc3c1c(cc(cc1O)CCCCC)OC(C)(C)c3cc2,76.5,2447,http://msds.chem.ox.ac.uk/,academic website,2,76.5,77,0.5
+17119,carbofuran,CNC(=O)Oc1cccc2CC(C)(C)Oc12,151.5,2468,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?266,2,151,151.5,0.5
+418,"1,8-cineole",CC1(C2CCC(O1)(CC2)C)C,1,2656,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12269,Alfa Aesar,2,1,1.5,0.5
+16035,"O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorodithioate",COP(=S)(OC)SCC(=O)NC,51.5,2973,http://msds.chem.ox.ac.uk/,academic website,2,51.5,52,0.5
+4663,4-biphenylacetic acid,c1ccc(cc1)c2ccc(cc2)CC(=O)O,161,3215,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11749,Alfa Aesar,2,160.5,161,0.5
+16033,"O,O-Dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] phosphorothioate",Cc1cc(ccc1SC)OP(=S)(OC)OC,7,3229,http://msds.chem.ox.ac.uk/,academic website,2,7,7.5,0.5
+7276,guaiazulene,Cc1ccc(cc-2c(ccc12)C)C(C)C,32,3395,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17690,Alfa Aesar,2,31.5,32,0.5
+7331,indole-3-methanol,c1ccc2c(c1)c(c[nH]2)CO,98,3581,http://www.alfa.com/en/GP100W.pgm?DSSTK=L15762,Alfa Aesar,2,97.5,98,0.5
+7332,indole-3-propionic acid,c1ccc2c(c1)c(c[nH]2)CCC(=O)O,134,3613,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04877,Alfa Aesar,2,134,134.5,0.5
+16032,"O,O-Dimethyl O-(4-nitrophenyl) phosphorothioate",S=P(Oc1ccc(cc1)[N+]([O-])=O)(OC)OC,36,3987,http://msds.chem.ox.ac.uk/,academic website,2,35.5,36,0.5
+8006,N-bromoacetamide,CC(=O)NBr,104,4200,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02953,Alfa Aesar,2,103.5,104,0.5
+8216,papaverine,COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)OC)OC,147,4518,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04152,Alfa Aesar,2,147,147.5,0.5
+16641,Phenindione,O=C2c1ccccc1C(=O)C2c3ccccc3,149.5,4596,http://www.drugbank.ca/drugs/DB00498,DrugBank,2,149.5,150,0.5
+16640,Terfenadine,CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4,147.5,5212,http://www.drugbank.ca/drugs/DB00342,DrugBank,2,147,147.5,0.5
+16289,Zonisamide,NS(=O)(=O)Cc2noc1ccccc12,162,5532,http://www.drugbank.ca/drugs/DB00909,DrugBank,2,161.5,162,0.5
+16886,Phentolamine,Cc1ccc(cc1)N(CC2=NCCN2)c3cc(O)ccc3,174.5,5571,http://www.drugbank.ca/drugs/DB00692,DrugBank,2,174.5,175,0.5
+17285,cyclobarbital,O=C1NC(=O)NC(=O)C1(CC)C2=CCCCC2,172.5,5632,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?432,2,172.5,173,0.5
+3495,"3,5-dimethyl-1h-pyrazole",Cc1cc(n[nH]1)C,107,5975,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10157,Alfa Aesar,2,107,107.5,0.5
+14869,"1,1'-(2,2-Dichloroethane-1,1-diyl)bis(4-chlorobenzene)",Clc1ccc(cc1)C(C(Cl)Cl)c2ccc(Cl)cc2,109,6057,http://msds.chem.ox.ac.uk/,academic website,2,109,109.5,0.5
+8085,nitroethane,CC[N+](=O)[O-],-89,6338,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10855,Alfa Aesar,2,-89.5,-89,0.5
+21131,terpin,CC1(O)CCC(CC1)C(C)(C)O,158,6399,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,158,158.5,0.5
+14996,"1-Amino-2-methyl-9,10-anthraquinone",O=C3c1ccccc1C(=O)c2c3ccc(C)c2N,205,6447,http://msds.chem.ox.ac.uk/,academic website,2,205,205.5,0.5
+4120,3-methylsalicylic acid,Cc1cccc(c1O)C(=O)O,165,6482,http://www.alfa.com/en/GP100W.pgm?DSSTK=L15825,Alfa Aesar,2,165,165.5,0.5
+1246,"2,3-dichloro-5,6-dicyanobenzoquinone",C(#N)C1=C(C(=O)C(=C(C1=O)Cl)Cl)C#N,215,6517,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11879,Alfa Aesar,2,214.5,215,0.5
+8405,salicylanilide,c1ccc(cc1)NC(=O)c2ccccc2O,137,6610,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10335,Alfa Aesar,2,136.5,137,0.5
+14933,"1,3,5-Trichloro-2-methoxybenzene",COc1c(Cl)cc(Cl)cc1Cl,61,6620,http://msds.chem.ox.ac.uk/,academic website,2,61,61.5,0.5
+1886,2-acetylthiophene,CC(=O)c1cccs1,10,6654,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13062,Alfa Aesar,2,10,10.5,0.5
+15163,"2,4,6-Trinitrophenol",O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1O)[N+]([O-])=O,122,6688,http://msds.chem.ox.ac.uk/,academic website,2,122,122.5,0.5
+6451,benzoguanamine,c1ccc(cc1)c2nc(nc(n2)N)N,227,6797,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20157,Alfa Aesar,2,226.5,227,0.5
+6167,6-methylcoumarin,Cc1ccc2c(c1)ccc(=O)o2,76,6825,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19382,Alfa Aesar,2,76,76.5,0.5
+6453,benzoic anhydride,c1ccc(cc1)C(=O)OC(=O)c2ccccc2,42,6899,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14269,Alfa Aesar,2,42,42.5,0.5
+15995,N-Hydroxybutan-2-imine,CC(CC)=NO,-29.5,7020,http://msds.chem.ox.ac.uk/,academic website,2,-30,-29.5,0.5
+3179,3-(trifluoromethyl)aniline,c1cc(cc(c1)N)C(F)(F)F,6,7097,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15910,Alfa Aesar,2,5.5,6,0.5
+7374,isophthaloyl dichloride,c1cc(cc(c1)C(=O)Cl)C(=O)Cl,44,7171,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15904,Alfa Aesar,2,43.5,44,0.5
+4200,3-pyridinemethanol,c1cc(cnc1)CO,-7,7229,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10381,Alfa Aesar,2,-7,-6.5,0.5
+15420,"4,6-Dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine",Clc2nc(Nc1ccccc1Cl)nc(Cl)n2,159.5,7260,http://msds.chem.ox.ac.uk/,academic website,2,159.5,160,0.5
+6331,acrylonitrile,C=CC#N,-84,7567,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13058,Alfa Aesar,2,-84,-83.5,0.5
+8156,N-tert-butylacrylamide,CC(C)(C)NC(=O)C=C,129,7589,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20394,Alfa Aesar,2,128.5,129,0.5
+1812,"2,6-dimethyl-4-heptanone",CC(C)CC(=O)CC(C)C,-42,7670,http://www.alfa.com/en/GP100W.pgm?DSSTK=L16015,Alfa Aesar,2,-42,-41.5,0.5
+6578,bromocyclohexane,C1CCC(CC1)Br,-57,7672,http://www.alfa.com/en/GP100W.pgm?DSSTK=31031,Alfa Aesar,2,-57,-56.5,0.5
+4021,3-hydroxypyridine,c1cc(cnc1)O,127,7683,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13910,Alfa Aesar,2,127,127.5,0.5
+2494,2-chloropyridine,c1ccnc(c1)Cl,-46,7689,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14866,Alfa Aesar,2,-46.5,-46,0.5
+13481,isoamyl_formate,CC(C)CCOC=O,-93,7761,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,-93.5,-93,0.5
+6837,diethyl disulfide,CCSSCC,-102,7786,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10065,Alfa Aesar,2,-102,-101.5,0.5
+695,"1,2-bis(2-chloroethoxy)ethane",C(COCCCl)OCCCl,-32,7879,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22884,Alfa Aesar,2,-32,-31.5,0.5
+7900,N-acetyl-N'-phenylhydrazine,CC(=O)NNc1ccccc1,130,7951,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14446,Alfa Aesar,2,129.5,130,0.5
+15411,"4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-methylphenol)",Cc1cc(cc(Br)c1O)C3(OS(=O)(=O)c2ccccc23)c4cc(C)c(O)c(Br)c4,241,7974,http://msds.chem.ox.ac.uk/,academic website,2,241,241.5,0.5
+1112,"2,2'-biquinoline",c1ccc2c(c1)ccc(n2)c3ccc4ccccc4n3,195,8105,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10907,Alfa Aesar,2,194.5,195,0.5
+2069,2-benzyl-4-chlorophenol,c1ccc(cc1)Cc2cc(ccc2O)Cl,48,8118,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20112,Alfa Aesar,2,48,48.5,0.5
+28094,ethyl p-hydroxybenzoate,O=C(OCC)c1ccc(O)cc1,116,8127,http://www.aapspharmscitech.org/view.asp?art=pt070126,Sepassi K; Yalkowsky SH; AAPS PharmSciTech; 7(1); E1-E8 (2006),2,115.5,116,0.5
+4923,4-chloro-3-nitrobenzotrifluoride,c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])Cl,-3,8151,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11488,Alfa Aesar,2,-3,-2.5,0.5
+3884,3-ethoxy-4-hydroxybenzaldehyde,CCOc1cc(ccc1O)C=O,77,8154,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19478,Alfa Aesar,2,77,77.5,0.5
+14935,"1,3,5-Trinitro-1,3,5-triazinane",O=[N+]([O-])N1CN(CN(C1)[N+]([O-])=O)[N+]([O-])=O,205,8177,http://msds.chem.ox.ac.uk/,academic website,2,205,205.5,0.5
+1098,"2,2',4,4'-tetrahydroxybenzophenone",c1cc(c(cc1O)O)C(=O)c2ccc(cc2O)O,201,8253,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10237,Alfa Aesar,2,201,201.5,0.5
+3040,2-phenylquinoline-4-carboxylic acid,c1ccc(cc1)c2cc(c3ccccc3n2)C(=O)O,215,8274,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18734,Alfa Aesar,2,214.5,215,0.5
+4038,3-iodopropionic acid,C(CI)C(=O)O,82,8524,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02655,Alfa Aesar,2,81.5,82,0.5
+13435,"1,3-dichloropropane",ClCCCCl,-100,8543,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-100,-99.5,0.5
+1101,"2,2,4-trimethyl-1,3-pentanediol",CC(C)C(C(C)(C)CO)O,52,8602,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21328,Alfa Aesar,2,51.5,52,0.5
+8282,phthalazine,c1ccc2cnncc2c1,91,8852,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12270,Alfa Aesar,2,90.5,91,0.5
+16044,Oxanthrene,c1ccc2Oc3ccccc3Oc2c1,122.5,8861,http://msds.chem.ox.ac.uk/,academic website,2,122,122.5,0.5
+6547,bis(4-fluoro-3-nitrophenyl) sulfone,c1cc(c(cc1S(=O)(=O)c2ccc(c(c2)[N+](=O)[O-])F)[N+](=O)[O-])F,194,9028,http://www.alfa.com/en/GP100W.pgm?DSSTK=L16742,Alfa Aesar,2,193.5,194,0.5
+3289,"3,4-dichlorobenzotrifluoride",c1cc(c(cc1C(F)(F)F)Cl)Cl,-12,9109,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15098,Alfa Aesar,2,-12.5,-12,0.5
+6063,6-aminonicotinamide,c1cc(ncc1C(=O)N)N,247,9128,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06692,Alfa Aesar,2,246.5,247,0.5
+17313,linuron,Clc1ccc(NC(=O)N(C)OC)cc1Cl,93.5,9130,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?460,2,93,93.5,0.5
+8788,carbutamide,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,144,9189,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1234,2,144,144.5,0.5
+3178,3'-(trifluoromethyl)acetanilide,CC(=O)Nc1cccc(c1)C(F)(F)F,105,9219,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16098,Alfa Aesar,2,104.5,105,0.5
+7279,heptafluorobutyric acid,C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,-18,9394,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14907,Alfa Aesar,2,-18,-17.5,0.5
+3184,3-(trifluoromethyl)benzoic acid,c1cc(cc(c1)C(F)(F)F)C(=O)O,105,9569,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16737,Alfa Aesar,2,105,105.5,0.5
+8325,p-toluenesulfonyl fluoride,Cc1ccc(cc1)S(=O)(=O)F,41,9571,http://www.alfa.com/en/GP100W.pgm?DSSTK=L12204,Alfa Aesar,2,41,41.5,0.5
+6819,diethoxymethane,CCOCOCC,-66,9630,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23134,Alfa Aesar,2,-66.5,-66,0.5
+8978,phenadoxone,CCC(=O)C(CC(C)N1CCOCC1)(c2ccccc2)c3ccccc3,75,9686,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1424,2,75,75.5,0.5
+8383,quinoline-4-carboxylic acid,c1ccc2c(c1)c(ccn2)C(=O)O,254,9826,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14611,Alfa Aesar,2,254,254.5,0.5
+1510,"2,4-dihydroxypteridine",c1cnc2c(n1)c(=O)[nH]c(=O)[nH]2,348,9832,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06732,Alfa Aesar,2,348,348.5,0.5
+7330,indole-3-carboxaldehyde,c1ccc2c(c1)c(c[nH]2)C=O,197,9838,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15330,Alfa Aesar,2,196.5,197,0.5
+3972,3-furoic acid,c1cocc1C(=O)O,122,9849,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11629,Alfa Aesar,2,122,122.5,0.5
+7322,iminodibenzyl,c1ccc2c(c1)CCc3ccccc3N2,107,9886,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19204,Alfa Aesar,2,106.5,107,0.5
+989,2(5h)-furanone,C1C=CC(=O)O1,4,9917,http://www.alfa.com/en/GP100W.pgm?DSSTK=L13142,Alfa Aesar,2,4,4.5,0.5
+2050,2-aminopyridine,c1ccnc(c1)N,58,10008,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12374,Alfa Aesar,2,57.5,58,0.5
+13714,1-methyl-2-isopropylbenzene,Cc1ccccc1C(C)C,-72,10253,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-72,-71.5,0.5
+14164,o-dinitrobenzene,O=[N+]([O-])c1ccccc1[N+]([O-])=O,118,10257,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,118,118.5,0.5
+6800,dibenzyl sulfide,c1ccc(cc1)CSCc2ccccc2,49,10407,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22337,Alfa Aesar,2,49,49.5,0.5
+387,14-heptacosanone,CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC,78,10490,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20191,Alfa Aesar,2,77.5,78,0.5
+6697,cycloheptatriene,C1C=CC=CC=C1,-80,10534,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17064,Alfa Aesar,2,-80,-79.5,0.5
+15038,1H-Phenalen-1-one,O=C3C=Cc2cccc1cccc3c12,154.5,10582,http://msds.chem.ox.ac.uk/,academic website,2,154,154.5,0.5
+13137,3-methyl-1-butene,C=CC(C)C,-168,10765,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-168.5,-168,0.5
+1201,"2,3,4-trimethoxybenzoic acid",COc1ccc(c(c1OC)OC)C(=O)O,101,10833,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14278,Alfa Aesar,2,100.5,101,0.5
+6286,9-bromophenanthrene,c1ccc2c(c1)cc(c3c2cccc3)Br,64,10834,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09033,Alfa Aesar,2,64,64.5,0.5
+7755,N-(2-bromoethyl)phthalimide,c1ccc2c(c1)C(=O)N(C2=O)CCBr,82,10848,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12164,Alfa Aesar,2,82,82.5,0.5
+3977,3-hexanone,CCCC(=O)CC,-55,11025,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20791,Alfa Aesar,2,-55.5,-55,0.5
+8460,tert-butyl isothiocyanate,CC(C)(C)N=C=S,10,11057,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02668,Alfa Aesar,2,10,10.5,0.5
+13281,4-methylcyclohexene,CC1CC=CCC1,-115,11084,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-115.5,-115,0.5
+8016,N-butyl formate,CCCCOC=O,-92,11125,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13882,Alfa Aesar,2,-92,-91.5,0.5
+8059,N-heptacosane,CCCCCCCCCCCCCCCCCCCCCCCCCCC,59,11146,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07796,Alfa Aesar,2,59,59.5,0.5
+3895,3-ethyl-3-pentanol,CCC(CC)(CC)O,-13,11210,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03025,Alfa Aesar,2,-13,-12.5,0.5
+7707,methyl trichloroacetate,COC(=O)C(Cl)(Cl)Cl,-18,11246,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15320,Alfa Aesar,2,-18,-17.5,0.5
+15524,"5-Nitro-1,2-dihydroacenaphthylene",[O-][N+](=O)c1ccc2CCc3cccc1c23,103.5,11276,http://msds.chem.ox.ac.uk/,academic website,2,103,103.5,0.5
+14300,o-nitrophenyl_acetate,O=C(C)Oc1ccccc1[N+]([O-])=O,40,11397,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,40,40.5,0.5
+7062,ethyl 2-furoate,CCOC(=O)c1ccco1,34,11485,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13909,Alfa Aesar,2,34,34.5,0.5
+6674,citraconic anhydride,CC1=CC(=O)OC1=O,8,11517,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05238,Alfa Aesar,2,7.5,8,0.5
+7893,N-acetyl-l-cysteine,CC(=O)N[C@@H](CS)C(=O)O,110,11540,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15409,Alfa Aesar,2,109.5,110,0.5
+5076,4-ethylbenzoic acid,CCc1ccc(cc1)C(=O)O,113,11589,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10235,Alfa Aesar,2,112.5,113,0.5
+15404,4-(Dimethylamino)benzoic acid,CN(C)c1ccc(cc1)C(=O)O,243,11595,http://msds.chem.ox.ac.uk/,academic website,2,242.5,243,0.5
+557,"1,3-diphenoxy-2-propanol",c1ccc(cc1)OCC(COc2ccccc2)O,82,11641,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20503,Alfa Aesar,2,81.5,82,0.5
+8336,p-tolyl isothiocyanate,Cc1ccc(cc1)N=C=S,25,11650,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11499,Alfa Aesar,2,25,25.5,0.5
+5068,4-ethoxyphenol,CCOc1ccc(cc1)O,66,11651,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20584,Alfa Aesar,2,66,66.5,0.5
+13241,methyl_butyl_ether,CCCCOC,-115,11833,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-115.5,-115,0.5
+13240,ethyl_propyl_ether,CCOCCC,-127,11835,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-127.5,-127,0.5
+13715,1-chloroheptane,CCCCCCCCl,-70,11865,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-70,-69.5,0.5
+8067,N-hexatriacontane,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,76,11906,http://www.alfa.com/en/GP100W.pgm?DSSTK=31641,Alfa Aesar,2,76,76.5,0.5
+8483,tetraethylsilane,CC[Si](CC)(CC)CC,-82,11919,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03328,Alfa Aesar,2,-82.5,-82,0.5
+14420,catechol diacetate,O=C(C)Oc1ccccc1OC(C)=O,64,11969,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,64,64.5,0.5
+1225,"2,3,5-trimethylphenol",Cc1cc(c(c(c1)O)C)C,94,12244,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10745,Alfa Aesar,2,93.5,94,0.5
+6003,5-nitro-2-furaldehyde,c1cc(oc1C=O)[N+](=O)[O-],36,12249,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10618,Alfa Aesar,2,35.5,36,0.5
+13917,pentamethylbenzene,Cc1cc(C)c(C)c(C)c1C,54,12259,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,54,54.5,0.5
+12921,"9,10-dihydrophenanthrene",c1ccc2c(c1)CCc1ccccc12,34,12515,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4503,2,34,34.5,0.5
+8680,triphenylphosphine oxide,c1ccc(cc1)P(=O)(c2ccccc2)c3ccccc3,156,12549,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12455,Alfa Aesar,2,156,156.5,0.5
+6336,adamantane-1-carboxylic acid,C1C2CC3CC1CC(C2)(C3)C(=O)O,175,12680,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12959,Alfa Aesar,2,174.5,175,0.5
+100,1-naphthyl acetate,CC(=O)Oc1cccc2c1cccc2,45,12691,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17482,Alfa Aesar,2,44.5,45,0.5
+14183,6-undecanone,CCCCCC(=O)CCCCC,15,12972,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,14.5,15,0.5
+13726,"1,2-dimethyl-3-ethylbenzene",CCc1cccc(C)c1C,-50,13032,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-50,-49.5,0.5
+2734,2-hydroxybenzhydrazide,c1ccc(c(c1)C(=O)NN)O,148,13048,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14218,Alfa Aesar,2,148,148.5,0.5
+3019,2-phenoxypropionic acid,CC(C(=O)O)Oc1ccccc1,118,13069,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04687,Alfa Aesar,2,117.5,118,0.5
+3033,2-phenylindole,c1ccc(cc1)c2cc3ccccc3[nH]2,190,13105,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23674,Alfa Aesar,2,190,190.5,0.5
+3218,"3,3-dimethylbutyric acid",CC(C)(C)CC(=O)O,6,13438,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21660,Alfa Aesar,2,6,6.5,0.5
+13635,"2,2,4,4-tetramethylpentane",CC(C)(C)CC(C)(C)C,-67,13439,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-67,-66.5,0.5
+4600,4-aminobenzophenone,c1ccc(cc1)C(=O)c2ccc(cc2)N,123,13707,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13757,Alfa Aesar,2,122.5,123,0.5
+8036,N-dodecyl gallate,CCCCCCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O,97,13777,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06233,Alfa Aesar,2,96.5,97,0.5
+6787,dibenzosuberyl chloride,c1ccc2c(c1)CCc3ccccc3C2Cl,107,13925,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05355,Alfa Aesar,2,106.5,107,0.5
+3533,"3,5-di-tert-butyl-4-hydroxybenzoic acid",CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)O,208,14285,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16880,Alfa Aesar,2,207.5,208,0.5
+13258,methyl_isopropyl_sulfide,CC(C)SC,-102,14512,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-102,-101.5,0.5
+2006,2-amino-5-methylpyridine,Cc1ccc(nc1)N,76,14609,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13330,Alfa Aesar,2,76,76.5,0.5
+6806,dichlorodiethylsilane,CC[Si](CC)(Cl)Cl,-97,14830,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03239,Alfa Aesar,2,-97,-96.5,0.5
+1470,"2,4-dichlorobenzyl alcohol",c1cc(c(cc1Cl)Cl)CO,59,14918,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13338,Alfa Aesar,2,59,59.5,0.5
+2711,2-hydroxy-4-n-octyloxybenzophenone,CCCCCCCCOc1ccc(c(c1)O)C(=O)c2ccccc2,48,15020,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11750,Alfa Aesar,2,48,48.5,0.5
+6285,9-bromofluorene,c1ccc2c(c1)-c3ccccc3C2Br,103,15216,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10428,Alfa Aesar,2,103,103.5,0.5
+2786,2-isopropylnaphthalene,CC(C)c1ccc2ccccc2c1,14,15410,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15153,Alfa Aesar,2,14,14.5,0.5
+2240,2-bromostyrene,C=Cc1ccccc1Br,-53,15432,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24181,Alfa Aesar,2,-53,-52.5,0.5
+27958,cyclohexanecarbaldehyde,O=CC1CCCCC1,34.5,15443,http://www.alfa.com/content/msds/USA/B23837.pdf,Alfa Aesar,2,34.5,35,0.5
+38,1-methylisatin,CN1c2ccccc2C(=O)C1=O,131,15517,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12942,Alfa Aesar,2,131,131.5,0.5
+3716,3'-bromoacetophenone,CC(=O)c1cccc(c1)Br,8,15644,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12454,Alfa Aesar,2,7.5,8,0.5
+17301,fluometuron,O=C(Nc1cc(ccc1)C(F)(F)F)N(C)C,163.5,15702,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?448,2,163.5,164,0.5
+8223,pentachloropyridine,c1(c(c(nc(c1Cl)Cl)Cl)Cl)Cl,125,15724,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13842,Alfa Aesar,2,125,125.5,0.5
+1206,"2,3,5,6-tetrachloropyridine",c1c(c(nc(c1Cl)Cl)Cl)Cl,91,16096,http://www.alfa.com/en/GP100W.pgm?DSSTK=L19458,Alfa Aesar,2,90.5,91,0.5
+3060,2-tert-butyl-4-methylphenol,Cc1ccc(c(c1)C(C)(C)C)O,52,16109,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23545,Alfa Aesar,2,51.5,52,0.5
+14778,(2-Chlorobenzylidene)malononitrile,Clc1ccccc1/C=C(C#N)C#N,95,16644,http://msds.chem.ox.ac.uk/,academic website,2,95,95.5,0.5
+7472,"methyl 2,5-dichlorobenzoate",COC(=O)c1cc(ccc1Cl)Cl,39,16951,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22489,Alfa Aesar,2,38.5,39,0.5
+3276,"3,4-dibromothiophene",c1c(c(cs1)Br)Br,5,17428,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10512,Alfa Aesar,2,4.5,5,0.5
+1613,"2,5-dichlorothiophene",c1cc(sc1Cl)Cl,-41,17474,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13839,Alfa Aesar,2,-41,-40.5,0.5
+14700,1-eicosene,C=CCCCCCCCCCCCCCCCCCC,29,17879,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,28.5,29,0.5
+13292,4-methyl-1-hexene,CC(CC)CC=C,-141,18453,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-141.5,-141,0.5
+7212,ethyl trimethylacetate,CCOC(=O)C(C)(C)C,-90,18688,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13100,Alfa Aesar,2,-90,-89.5,0.5
+13306,3-ethyl-1-pentene,C=CC(CC)CC,-127,18792,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-127.5,-127,0.5
+14632,1-heptadecene,CCCCCCCCCCCCCCCC=C,11,21723,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,11,11.5,0.5
+8508,tetratetracontane,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,88,21965,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15449,Alfa Aesar,2,87.5,88,0.5
+4909,4-chloro-3-methylaniline,Cc1cc(ccc1Cl)N,84,22006,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22234,Alfa Aesar,2,83.5,84,0.5
+8613,trichlorosilane,[SiH](Cl)(Cl)Cl,-127,23196,http://www.alfa.com/en/GP100W.pgm?DSSTK=14078,Alfa Aesar,2,-127,-126.5,0.5
+15794,Ethyl 4-(dimethylamino)benzoate,CN(C)c1ccc(cc1)C(=O)OCC,63.5,23472,http://msds.chem.ox.ac.uk/,academic website,2,63.5,64,0.5
+137,1-methyl-1h-benzotriazole,Cn1c2ccccc2nn1,65,24133,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00297,Alfa Aesar,2,64.5,65,0.5
+7365,isonicotinic acid n-oxide,c1c[n+](ccc1C(=O)O)[O-],270,24341,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02425,Alfa Aesar,2,270,270.5,0.5
+8859,metopimazine,CS(=O)(=O)c4ccc3Sc1ccccc1N(CCCN2CCC(CC2)C(N)=O)c3c4,170,24584,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1305,2,170,170.5,0.5
+1611,"2,5-dichloropyridine",c1cc(ncc1Cl)Cl,61,25757,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15442,Alfa Aesar,2,60.5,61,0.5
+4869,4-chloro-2-methoxyphenol,COc1cc(ccc1O)Cl,17,26091,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14806,Alfa Aesar,2,16.5,17,0.5
+13913,"1,2,4-trimethyl-5-ethylbenzene",Cc1cc(C)c(C)cc1CC,-14,26801,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-14,-13.5,0.5
+28103,Fentiazac,C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl,161,26854,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),2,161,161.5,0.5
+4257,4-(4-hydroxy-3-methoxyphenyl)-2-butanone,CC(=O)CCc1ccc(c(c1)OC)O,41,28952,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25150,Alfa Aesar,2,40.5,41,0.5
+7271,glycidyl phenyl ether,c1ccc(cc1)OCC2CO2,4,28958,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21768,Alfa Aesar,2,3.5,4,0.5
+14137,4-butoxyphenol,Oc1ccc(OCCCC)cc1,65,28973,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,65,65.5,0.5
+15508,"5,5-Dimethylcyclohexane-1,3-dione",O=C1CC(=O)CC(C)(C)C1,148.5,29091,http://msds.chem.ox.ac.uk/,academic website,2,148,148.5,0.5
+6965,diphenyl sulfone,c1ccc(cc1)S(=O)(=O)c2ccccc2,128,29117,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08232,Alfa Aesar,2,128,128.5,0.5
+14724,"1,2,2,3-tetrabromopropane",BrC(Br)(CBr)CBr,11,37466,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,10.5,11,0.5
+28527,Simvastatin,CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C,136,49179,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),2,136,136.5,0.5
+15098,"2-(4-Isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid",CC1(N=C(NC1=O)c2ncccc2C(=O)O)C(C)C,171.5,49445,http://msds.chem.ox.ac.uk/,academic website,2,171,171.5,0.5
+5532,4-pentenoic acid,C=CCCC(=O)O,-22,55085,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13991,Alfa Aesar,2,-22.5,-22,0.5
+3007,2-pentadecanone,CCCCCCCCCCCCCC(=O)C,39,55242,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09347,Alfa Aesar,2,39,39.5,0.5
+13543,p-vinylphenol,C=Cc1ccc(O)cc1,73,56234,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,73,73.5,0.5
+14788,(2E)-But-2-ene,CC=CC,-105,56442,http://msds.chem.ox.ac.uk/,academic website,2,-105.5,-105,0.5
+5250,4-hydroxyquinazoline,c1ccc2c(c1)c(=O)[nH]cn2,218,56797,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17129,Alfa Aesar,2,217.5,218,0.5
+382,1-acetamidoadamantane,CC(=O)NC12CC3CC(C1)CC(C3)C2,148,57727,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17224,Alfa Aesar,2,148,148.5,0.5
+6743,dansyl amide,CN(C)c1cccc2c1cccc2S(=O)(=O)N,220,58587,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11449,Alfa Aesar,2,219.5,220,0.5
+17208,tetroxoprim,Nc2nc(N)ncc2Cc1cc(OC)c(OCCOC)c(OC)c1,154.5,58910,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?355,2,154,154.5,0.5
+1941,"2-amino-4,6-dichloropyrimidine",c1c(nc(nc1Cl)N)Cl,220,58968,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11330,Alfa Aesar,2,220,220.5,0.5
+5405,4-methylbenzylamine,Cc1ccc(cc1)CN,12,59426,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13768,Alfa Aesar,2,12,12.5,0.5
+8506,tetraphenylsilane,c1ccc(cc1)[Si](c2ccccc2)(c3ccccc3)c4ccccc4,237,59493,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04857,Alfa Aesar,2,236.5,237,0.5
+5536,4-phenoxybenzaldehyde,c1ccc(cc1)Oc2ccc(cc2)C=O,25,59526,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22329,Alfa Aesar,2,24.5,25,0.5
+1653,"2,5-dimethyl-1-phenylpyrrole-3-carboxaldehyde",Cc1cc(c(n1c2ccccc2)C)C=O,89,59886,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05836,Alfa Aesar,2,88.5,89,0.5
+1652,"2,5-dimethyl-1-phenylpyrrole",Cc1ccc(n1c2ccccc2)C,50,59889,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14614,Alfa Aesar,2,49.5,50,0.5
+15180,"2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone",OC=1C(=O)C(Cl)=C(O)C(=O)C=1Cl,283,59971,http://msds.chem.ox.ac.uk/,academic website,2,283,283.5,0.5
+6756,decanoyl chloride,CCCCCCCCCC(=O)Cl,-35,60340,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19486,Alfa Aesar,2,-35,-34.5,0.5
+3545,"3,6-dichloropyridazine",c1cc(nnc1Cl)Cl,68,60662,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14795,Alfa Aesar,2,67.5,68,0.5
+8180,octafluoronaphthalene,c12c(c(c(c(c1F)F)F)F)c(c(c(c2F)F)F)F,87,60886,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21699,Alfa Aesar,2,87,87.5,0.5
+629,"1,3,5-trifluoro-2-nitrobenzene",c1c(cc(c(c1F)[N+](=O)[O-])F)F,4,60889,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17035,Alfa Aesar,2,3.5,4,0.5
+1085,"2,2,2-trifluoroacetamide",C(=O)(C(F)(F)F)N,73,61036,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14451,Alfa Aesar,2,72.5,73,0.5
+27648,4-(trifluoromethyl)benzaldehyde,FC(F)(F)c1ccc(C=O)cc1,1.5,61311,http://www.alfa.com/content/msds/USA/A15276.pdf,Alfa Aesar,2,1.5,2,0.5
+8140,N-phenyl-o-phenylenediamine,c1ccc(cc1)Nc2ccccc2N,79,61594,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11616,Alfa Aesar,2,79,79.5,0.5
+2128,2-bromo-4'-chloroacetophenone,c1cc(ccc1C(=O)CBr)Cl,96,61599,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12607,Alfa Aesar,2,96,96.5,0.5
+8188,octaphenylcyclotetrasiloxane,c1ccc(cc1)[Si]2(O[Si](O[Si](O[Si](O2)(c3ccccc3)c4ccccc4)(c5ccccc5)c6ccccc6)(c7ccccc7)c8ccccc8)c9ccccc9,201,61642,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06130,Alfa Aesar,2,200.5,201,0.5
+14419,methyl_2-acetoxybenzoate,O=C(C)Oc1ccccc1C(=O)OC,52,61759,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,51.5,52,0.5
+1408,"2,4'-bipyridine",c1ccnc(c1)c2ccncc2,61,61763,http://www.alfa.com/en/GP100W.pgm?DSSTK=H27366,Alfa Aesar,2,61,61.5,0.5
+5337,4-methoxybenzophenone,COc1ccc(cc1)C(=O)c2ccccc2,62,62361,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23123,Alfa Aesar,2,61.5,62,0.5
+7193,ethyl nicotinate,CCOC(=O)c1cccnc1,9,62402,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03215,Alfa Aesar,2,8.5,9,0.5
+14678,methyl_3-iodobenzoate,Ic1cc(ccc1)C(=O)OC,54,62471,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,54,54.5,0.5
+1637,"2,5-diiodothiophene",c1cc(sc1I)I,41,62577,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12443,Alfa Aesar,2,41,41.5,0.5
+3186,3-(trifluoromethyl)benzophenone,c1ccc(cc1)C(=O)c2cccc(c2)C(F)(F)F,52,62965,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20897,Alfa Aesar,2,52,52.5,0.5
+6829,diethyl acetylenedicarboxylate,CCOC(=O)C#CC(=O)OCC,2,63002,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11719,Alfa Aesar,2,1.5,2,0.5
+8120,nonanoyl chloride,CCCCCCCCC(=O)Cl,-61,63017,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17671,Alfa Aesar,2,-61,-60.5,0.5
+4744,4-bromo-2-nitroaniline,c1cc(c(cc1Br)[N+](=O)[O-])N,112,63320,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25468,Alfa Aesar,2,111.5,112,0.5
+8969,morphazinamide,O=C(NCN1CCOCC1)c2cnccn2,119,63555,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1415,2,118.5,119,0.5
+6137,6-heptenoic acid,C=CCCCCC(=O)O,-6,63871,http://www.alfa.com/en/GP100W.pgm?DSSTK=L13144,Alfa Aesar,2,-6.5,-6,0.5
+5148,4-fluorobenzamide,c1cc(ccc1C(=O)N)F,156,64644,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06831,Alfa Aesar,2,155.5,156,0.5
+7179,ethyl indole-2-carboxylate,CCOC(=O)c1cc2ccccc2[nH]1,124,65903,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00797,Alfa Aesar,2,123.5,124,0.5
+14814,(3-Chlorophenyl)acetonitrile,Clc1cc(CC#N)ccc1,11.5,66365,http://msds.chem.ox.ac.uk/,academic website,2,11.5,12,0.5
+4812,4-bromoisoquinoline,c1ccc2c(c1)cncc2Br,41,66385,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15951,Alfa Aesar,2,41,41.5,0.5
+15151,"2,3-Diphenylquinoxaline",c1cccc2nc(c(nc12)c3ccccc3)c4ccccc4,126.5,66909,http://msds.chem.ox.ac.uk/,academic website,2,126,126.5,0.5
+7225,ethylidenecyclopentane,CC=C1CCCC1,-130,67620,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20209,Alfa Aesar,2,-130,-129.5,0.5
+808,1-(4-fluorophenyl)piperazine,c1cc(ccc1N2CCNCC2)F,32,67803,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14541,Alfa Aesar,2,31.5,32,0.5
+4580,4-amino-3-methylbenzoic acid,Cc1cc(ccc1N)C(=O)O,170,68122,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24579,Alfa Aesar,2,169.5,170,0.5
+1356,"2,4,6,8-tetramethyl-2,4,6,8-tetravinylcyclotetrasiloxane",C[Si]1(O[Si](O[Si](O[Si](O1)(C)C=C)(C)C=C)(C)C=C)C=C,-43,68224,http://www.alfa.com/en/GP100W.pgm?DSSTK=L16645,Alfa Aesar,2,-43.5,-43,0.5
+13273,3-heptyne,CCCC#CCC,-131,68268,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-131,-130.5,0.5
+1374,"2,4,6-trichloropyrimidine",c1c(nc(nc1Cl)Cl)Cl,23,69792,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12842,Alfa Aesar,2,22.5,23,0.5
+15476,4-Methoxy-4-oxobutanoic acid,O=C(O)CCC(=O)OC,57.5,69896,http://msds.chem.ox.ac.uk/,academic website,2,57.5,58,0.5
+15435,4-Amino-2-chlorophenol,Nc1cc(Cl)c(O)cc1,151.5,69983,http://msds.chem.ox.ac.uk/,academic website,2,151.5,152,0.5
+8245,phenanthrene-9-carboxaldehyde,c1ccc2c(c1)cc(c3c2cccc3)C=O,102,70806,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25648,Alfa Aesar,2,101.5,102,0.5
+5559,4-phenylcyclohexanone,c1ccc(cc1)C2CCC(=O)CC2,80,70962,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08614,Alfa Aesar,2,79.5,80,0.5
+5070,4-ethoxyphenylacetic acid,CCOc1ccc(cc1)CC(=O)O,89,70988,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10129,Alfa Aesar,2,88.5,89,0.5
+1867,2-acetyl-5-bromothiophene,CC(=O)c1ccc(s1)Br,95,71655,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14826,Alfa Aesar,2,94.5,95,0.5
+1453,"2,4-dichloro-6-methylpyrimidine",Cc1cc(nc(n1)Cl)Cl,46,71784,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10363,Alfa Aesar,2,46,46.5,0.5
+14311,1-ethyl-3-phenylbenzene,CCc1cccc(c1)c2ccccc2,-28,72051,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-28,-27.5,0.5
+15042,"1-Hydroxypyrrolidine-2,5-dione",O=C1CCC(=O)N1O,96.5,72416,http://msds.chem.ox.ac.uk/,academic website,2,96.5,97,0.5
+15791,Ethyl 2-cyanoacrylate,N#CC(=C)C(=O)OCC,-22,73564,http://msds.chem.ox.ac.uk/,academic website,2,-22.5,-22,0.5
+4181,3-phenoxypropionic acid,c1ccc(cc1)OCCC(=O)O,98,73626,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17842,Alfa Aesar,2,97.5,98,0.5
+4324,4-(methylthio)benzoic acid,CSc1ccc(cc1)C(=O)O,195,75095,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25706,Alfa Aesar,2,194.5,195,0.5
+2397,2-chloro-5-nitrotoluene,Cc1cc(ccc1Cl)[N+](=O)[O-],43,75176,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10832,Alfa Aesar,2,42.5,43,0.5
+1778,"2,6-difluorobenzamide",c1cc(c(c(c1)F)C(=O)N)F,147,78873,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11685,Alfa Aesar,2,146.5,147,0.5
+2740,2-hydroxycarbazole,c1ccc2c(c1)c3ccc(cc3[nH]2)O,272,84451,http://www.alfa.com/en/GP100W.pgm?DSSTK=H27765,Alfa Aesar,2,271.5,272,0.5
+4813,4-bromomandelic acid,c1cc(ccc1C(C(=O)O)O)Br,117,88403,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12978,Alfa Aesar,2,117,117.5,0.5
+6034,5-undecanol,CCCCCCC(CCCC)O,-4,89117,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04019,Alfa Aesar,2,-4,-3.5,0.5
+13279,1-ethylcyclopentene,CCC1=CCCC1,-118,121113,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-118.5,-118,0.5
+5065,4-ethoxybenzonitrile,CCOc1ccc(cc1)C#N,62,124526,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19806,Alfa Aesar,2,61.5,62,0.5
+5968,5-methyl-1-phenyl-1h-pyrazole-4-carboxylic acid,Cc1c(cnn1c2ccccc2)C(=O)O,167,128103,http://www.alfa.com/en/GP100W.pgm?DSSTK=L12594,Alfa Aesar,2,167,167.5,0.5
+28373,p-toluenesulfonylmethyl isocyanide,O=S(=O)(c1ccc(cc1)C)C[N+]#[C-],112.5,142204,http://www.alfa.com/content/msds/USA/A14312.pdf,Alfa Aesar,2,112,112.5,0.5
+7631,methyl 5-chloro-2-nitrobenzoate,COC(=O)c1cc(ccc1[N+](=O)[O-])Cl,49,149513,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19098,Alfa Aesar,2,48.5,49,0.5
+7329,indole-3-carbonitrile,c1ccc2c(c1)c(c[nH]2)C#N,180,200562,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16041,Alfa Aesar,2,180,180.5,0.5
+12592,3-METHYL-2-PHENYLINDOLE,N1=C2C=CC=CC2=C(C)C1c1ccccc1,91,226885,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4174,2,91,91.5,0.5
+16110,Retinol,CC=1CCC[C@](C)(C)C=1/C=CC(C)=CC=CC(C)=CCO,63,393012,http://msds.chem.ox.ac.uk/,academic website,2,63,63.5,0.5
+1227,"2,3,6-trifluorobenzoic acid",c1cc(c(c(c1F)C(=O)O)F)F,131,453633,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20666,Alfa Aesar,2,130.5,131,0.5
+7671,methyl indole-3-carboxylate,COC(=O)c1c[nH]c2c1cccc2,151,512092,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14516,Alfa Aesar,2,150.5,151,0.5
+5752,5-bromo-2-furaldehyde,c1cc(oc1C=O)Br,84,521915,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22536,Alfa Aesar,2,83.5,84,0.5
+8297,piperine,c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2,131,553590,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13510,Alfa Aesar,2,131,131.5,0.5
+13318,trans-2-heptene,CC=CCCCC,-109,555074,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-109.5,-109,0.5
+15376,3-Fluoro-L-tyrosine,Fc1cc(C[C@H](N)C(=O)O)ccc1O,260.5,558483,http://msds.chem.ox.ac.uk/,academic website,2,260.5,261,0.5
+1761,"2,6-dichlorothiobenzamide",c1cc(c(c(c1)Cl)C(=S)N)Cl,151,2016563,http://www.alfa.com/en/GP100W.pgm?DSSTK=H26636,Alfa Aesar,2,151,151.5,0.5
+16226,Alprostadil,O[C@@H]1CC(=O)[C@H](CCCCCCC(=O)O)[C@H]1/C=C/[C@@H](O)CCCCC,115.5,4444306,http://www.drugbank.ca/drugs/DB00770,DrugBank,2,115.5,116,0.5
+15899,"Methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}yohimban-16-carboxylate",COc1cc(cc(OC)c1OC)/C=C/C(=O)O[C@@H]3C[C@@H]4CN5CCc2c6ccc(OC)cc6nc2[C@H]5C[C@@H]4[C@@H]([C@H]3OC)C(=O)OC,238,4444446,http://msds.chem.ox.ac.uk/,academic website,2,238,238.5,0.5
+6228,7-hydroxycoumarin,c1cc(cc2c1ccc(=O)o2)O,230,4444774,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04082,Alfa Aesar,2,230,230.5,0.5
+3372,"3,5,7-trihydroxyflavone",c1ccc(cc1)c2c(c(=O)c3c(cc(cc3o2)O)O)O,215,4444935,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14223,Alfa Aesar,2,214.5,215,0.5
+7318,hyodeoxycholic acid,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,198,4446908,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20506,Alfa Aesar,2,198,198.5,0.5
+13311,3-methyl-cis-2-hexene,CC=C(C)CCC,-119,4512637,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-119,-118.5,0.5
+4150,3-nitrochalcone,c1ccc(cc1)C(=O)/C=C/c2cccc(c2)[N+](=O)[O-],146,4520653,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01153,Alfa Aesar,2,145.5,146,0.5
+8885,piprozolin,CCOC(=O)C=C2SC(N1CCCCC1)C(=O)N2CC,86,4744588,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1331,2,86,86.5,0.5
+16103,Pyridine-2-thiol 1-oxide,[O-][n+]1ccccc1S,70.5,10446934,http://msds.chem.ox.ac.uk/,academic website,2,70.5,71,0.5
+393,10-undecenoic acid,C=CCCCCCCCCC(=O)O,24,10771160,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19122,Alfa Aesar,2,24,24.5,0.5
+15934,N-(3-Methylphenyl)acetamide,O=C(C)Nc1cc(C)ccc1,65,11332993,http://msds.chem.ox.ac.uk/,academic website,2,65,65.5,0.5
+7448,meso-erythritol,C(C(C(CO)O)O)O,122,13835932,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15813,Alfa Aesar,2,121.5,122,0.5
+3473,"3,5-dihydroxytoluene",Cc1cc(cc(c1)O)O,107,13839080,http://www.alfa.com/en/GP100W.pgm?DSSTK=L18567,Alfa Aesar,2,107,107.5,0.5
+7409,lepidine,Cc1ccnc2c1cccc2,10,13854818,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14040,Alfa Aesar,2,9.5,10,0.5
+8375,quinaldine,Cc1ccc2ccccc2n1,-2,13870160,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13412,Alfa Aesar,2,-2,-1.5,0.5
+295,1-bromo-3-chlorobenzene,c1cc(cc(c1)Br)Cl,-22,13875377,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14026,Alfa Aesar,2,-22,-21.5,0.5
+14865,1-(Pyridin-2-yldiazenyl)-2-naphthol,Oc2ccc3ccccc3c2N=Nc1ccccn1,139.5,17967090,http://msds.chem.ox.ac.uk/,academic website,2,139.5,140,0.5
+2817,2-methoxy-4-methylphenol,Cc1ccc(c(c1)OC)O,6,21105936,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13603,Alfa Aesar,2,5.5,6,0.5
+2653,2-fluorobenzaldehyde,c1ccc(c(c1)C=O)F,-45,21106521,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13800,Alfa Aesar,2,-45,-44.5,0.5
+1296,"2,3-dihydrobenzo[b]furan",c1ccc2c(c1)CCO2,-21,21106522,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11368,Alfa Aesar,2,-21.5,-21,0.5
+14547,"1,2,3,4-tetrachlorobenzene",Clc1ccc(Cl)c(Cl)c1Cl,47,21106540,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,47,47.5,0.5
+5082,4-ethylpyridine,CCc1ccncc1,-91,21106560,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12883,Alfa Aesar,2,-91,-90.5,0.5
+14347,1-bromo-4-ethylbenzene,CCc1ccc(Br)cc1,-43,21106562,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. I; American Chemical Society; Washington; 1955.,2,-43.5,-43,0.5
+716,"1,2,4,5-tetrafluorobenzene",c1c(c(cc(c1F)F)F)F,4,21108549,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17815,Alfa Aesar,2,4,4.5,0.5
+7686,methyl nicotinate,COC(=O)c1cccnc1,42,21111785,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23908,Alfa Aesar,2,42,42.5,0.5
+626,"1,3,5-trifluorobenzene",c1c(cc(cc1F)F)F,-6,21111798,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15984,Alfa Aesar,2,-6,-5.5,0.5
+1483,"2,4-dichlorotoluene",Cc1ccc(cc1Cl)Cl,-13,21111905,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24406,Alfa Aesar,2,-13.5,-13,0.5
+1207,"2,3,5,6-tetrafluoroaniline",c1c(c(c(c(c1F)F)N)F)F,31,21112533,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13898,Alfa Aesar,2,31,31.5,0.5
+1353,"2',4',5'-trimethylacetophenone",Cc1cc(c(cc1C)C(=O)C)C,10,21159574,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10614,Alfa Aesar,2,10,10.5,0.5
+194,1-fluoro-2-iodobenzene,c1ccc(c(c1)F)I,-42,21168731,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12411,Alfa Aesar,2,-42,-41.5,0.5
+1125,"2,2-dichloroacetophenone",c1ccc(cc1)C(=O)C(Cl)Cl,21,21169500,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23475,Alfa Aesar,2,20.5,21,0.5
+1456,"2,4'-dichloroacetophenone",c1cc(ccc1C(=O)CCl)Cl,101,21170959,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15954,Alfa Aesar,2,101,101.5,0.5
+13996,m-nitroanisole,COc1cccc(c1)[N+]([O-])=O,38,21170967,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,38,38.5,0.5
+7076,"ethyl 3,4-dimethoxybenzoate",CCOC(=O)c1ccc(c(c1)OC)OC,44,21171999,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02355,Alfa Aesar,2,43.5,44,0.5
+2788,2-ketoglutaric acid,C(CC(=O)O)C(=O)C(=O)O,115,50,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10256,Alfa Aesar,3,115,115.5,0.5
+3327,"3,4-dihydroxyphenylacetic acid",c1cc(c(cc1CC(=O)O)O)O,129,532,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15893,Alfa Aesar,3,128.5,129,0.5
+15035,1H-Imidazole,c1cncn1,90,773,http://msds.chem.ox.ac.uk/,academic website,3,90,90.5,0.5
+15036,1H-Indole,c1cccc2nccc12,52,776,http://msds.chem.ox.ac.uk/,academic website,3,52,52.5,0.5
+15382,"3-Methyl-1,2-dihydrocyclopenta[ij]tetraphene",Cc2ccc3cc1c5ccccc5ccc1c4CCc2c34,179.5,1611,http://msds.chem.ox.ac.uk/,academic website,3,179.5,180,0.5
+8750,acetylpheneturide,CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1,100,1922,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1196,3,100,100.5,0.5
+16936,Amitriptyline,CN(C)CCC=C1c3ccccc3CCc2ccccc12,196.5,2075,http://www.drugbank.ca/drugs/DB00321,DrugBank,3,196,196.5,0.5
+17274,busulfan,O=S(C)(=O)OCCCCOS(C)(=O)=O,116,2384,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?421,3,115.5,116,0.5
+16644,Celecoxib,NS(=O)(=O)c1ccc(cc1)n3nc(cc3c2ccc(C)cc2)C(F)(F)F,157.5,2562,http://www.drugbank.ca/drugs/DB00482,DrugBank,3,157.5,158,0.5
+5812,5-chloro-2(3h)-benzoxazolone,c1cc2c(cc1Cl)nc(o2)O,191,2632,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24507,Alfa Aesar,3,191,191.5,0.5
+8842,irbesartan,CCCCC2=NC1(CCCC1)C(=O)N2Cc3ccc(cc3)c4ccccc4c5nnn[nH]5,180,3618,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1288,3,180,180.5,0.5
+7403,kojic acid,c1c(occ(c1=O)O)CO,154,3708,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10760,Alfa Aesar,3,153.5,154,0.5
+16078,Phthalaldehyde,O=Cc1ccccc1C=O,56,4642,http://msds.chem.ox.ac.uk/,academic website,3,56,56.5,0.5
+8890,pridinol,OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3,120,4735,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1336,3,120,120.5,0.5
+15507,"5-(4-Chlorophenyl)-6-ethylpyrimidine-2,4-diamine",CCc1nc(N)nc(N)c1c2ccc(Cl)cc2,233,4819,http://msds.chem.ox.ac.uk/,academic website,3,233,233.5,0.5
+8911,tropicamide,CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2,96,5391,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1357,3,96,96.5,0.5
+8912,tyramine,NCCc1ccc(O)cc1,164,5408,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1358,3,164,164.5,0.5
+8391,reserpine,COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC,265,5566,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03506,Alfa Aesar,3,264.5,265,0.5
+15243,2'-Deoxy-5-fluorouridine,FC1=CN(C(=O)NC1=O)[C@H]2C[C@H](O)[C@@H](CO)O2,150.5,5586,http://msds.chem.ox.ac.uk/,academic website,3,150,150.5,0.5
+8877,phencarbamide,CCN(CC)CCSC(=O)N(c1ccccc1)c2ccccc2,48,5786,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1323,3,48,48.5,0.5
+8923,zoxazolamine,Nc2nc1cc(Cl)ccc1o2,184,5878,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1369,3,184,184.5,0.5
+15894,Methanedithione,S=C=S,-112,6108,http://msds.chem.ox.ac.uk/,academic website,3,-112,-111.5,0.5
+3049,2-propanethiol,CC(C)S,-131,6124,http://www.alfa.com/en/GP100W.pgm?DSSTK=43422,Alfa Aesar,3,-131,-130.5,0.5
+16006,Nitromethane,[O-][N+](C)=O,-29,6135,http://msds.chem.ox.ac.uk/,academic website,3,-29,-28.5,0.5
+16158,Tribromoacetic acid,BrC(Br)(Br)C(=O)O,131.5,6175,http://msds.chem.ox.ac.uk/,academic website,3,131.5,132,0.5
+15183,"2,5-Dihydrothiophene 1,1-dioxide",O=S1(=O)CC=CC1,64.5,6253,http://msds.chem.ox.ac.uk/,academic website,3,64.5,65,0.5
+13148,acrylamide,C=CC(N)=O,84,6331,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,84,84.5,0.5
+15602,Benzenesulfonyl chloride,O=S(=O)(Cl)c1ccccc1,15,7091,http://msds.chem.ox.ac.uk/,academic website,3,14.5,15,0.5
+14009,4-tert-butylcyclohexanone,O=C1CCC(CC1)C(C)(C)C,49,7114,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,48.5,49,0.5
+14465,p-bromoacetophenone,O=C(C)c1ccc(Br)cc1,51,7186,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,50.5,51,0.5
+13560,phenetole,CCOc1ccccc1,-30,7391,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-30,-29.5,0.5
+2227,2-bromopentane,CCCC(C)Br,-96,7602,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17205,Alfa Aesar,3,-96,-95.5,0.5
+16187,Triphenyl phosphate,O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3,50.5,7988,http://msds.chem.ox.ac.uk/,academic website,3,50,50.5,0.5
+15521,5-Methyl-1H-benzotriazole,Cc1cc2nnnc2cc1,81.5,8381,http://msds.chem.ox.ac.uk/,academic website,3,81,81.5,0.5
+277,1-bromododecane,CCCCCCCCCCCCBr,-10,8579,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10600,Alfa Aesar,3,-10,-9.5,0.5
+15371,3-Chloro-4-fluoroaniline,Nc1cc(Cl)c(F)cc1,45.5,9327,http://msds.chem.ox.ac.uk/,academic website,3,45.5,46,0.5
+15168,"2,4-Difluoroaniline",Fc1ccc(N)c(F)c1,-7.5,9328,http://msds.chem.ox.ac.uk/,academic website,3,-8,-7.5,0.5
+8845,ketobemidone,CCC(=O)C1(CCN(C)CC1)c2cccc(O)c2,156,9697,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1291,3,156,156.5,0.5
+8793,chlorazanil,Nc2ncnc(Nc1ccc(Cl)cc1)n2,233,9946,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1239,3,233,233.5,0.5
+15119,"2,2,4,4,6,6,8,8-Octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane",C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,17.5,10696,http://msds.chem.ox.ac.uk/,academic website,3,17.5,18,0.5
+14705,o-bromoiodobenzene,Ic1ccccc1Br,10,10935,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,9.5,10,0.5
+16190,Triphenylphosphine,c1ccccc1P(c2ccccc2)c3ccccc3,80.5,11283,http://msds.chem.ox.ac.uk/,academic website,3,80,80.5,0.5
+2938,2-methylstyrene,Cc1ccccc1C=C,-69,11410,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12676,Alfa Aesar,3,-69,-68.5,0.5
+2907,2-methylbenzimidazole,Cc1[nH]c2ccccc2n1,176,11489,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17290,Alfa Aesar,3,176,176.5,0.5
+3901,3-ethyltoluene,CCc1cccc(c1)C,-96,11603,http://www.alfa.com/en/GP100W.pgm?DSSTK=L18788,Alfa Aesar,3,-96,-95.5,0.5
+3001,2-nonanol,CCCCCCCC(C)O,-35,11861,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06310,Alfa Aesar,3,-35.5,-35,0.5
+13757,"1,6-dicyanohexane",N#CCCCCCCC#N,-3,11879,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-3.5,-3,0.5
+14602,1-pentadecanol,CCCCCCCCCCCCCCCO,46,11891,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,45.5,46,0.5
+4102,3-methylbiphenyl,Cc1cccc(c1)c2ccccc2,5,12045,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01006,Alfa Aesar,3,4.5,5,0.5
+2557,2-ethyl-1-butene,CCC(=C)CC,-132,12430,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11553,Alfa Aesar,3,-132,-131.5,0.5
+14929,"1,2-Oxathiolane 2,2-dioxide",O=S1(=O)CCCO1,32,13626,http://msds.chem.ox.ac.uk/,academic website,3,31.5,32,0.5
+8964,methdilazine,CN1CCC(C1)CN3c2ccccc2Sc4ccccc34,87,14009,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1410,3,87,87.5,0.5
+13752,b-pinene,CC2(C)C1CCC(=C)C2C1,-61,14198,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-61.5,-61,0.5
+8893,propoxyphene,CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c2ccccc2,75,14592,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1339,3,75,75.5,0.5
+8772,azacyclonol,OC(C1CCNCC1)(c2ccccc2)c3ccccc3,160,14952,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1218,3,160,160.5,0.5
+15165,"2,4-Dichloro-1-(4-nitrophenoxy)benzene",Clc2cc(Cl)ccc2Oc1ccc(cc1)[N+]([O-])=O,70.5,15010,http://msds.chem.ox.ac.uk/,academic website,3,70,70.5,0.5
+4156,3-nitrophenylacetic acid,c1cc(cc(c1)[N+](=O)[O-])CC(=O)O,119,15089,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21540,Alfa Aesar,3,118.5,119,0.5
+14302,o-bromobenzonitrile,N#Cc1ccccc1Br,55,15440,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,55,55.5,0.5
+8131,N-pentylcyclohexane,CCCCCC1CCCCC1,-58,19110,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21326,Alfa Aesar,3,-58,-57.5,0.5
+14299,m-bromobenzonitrile,N#Cc1cc(Br)ccc1,39,21865,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,39,39.5,0.5
+7090,ethyl 3-methyl-2-thionoimidazoline-1-carboxylate,CCOC(=O)n1ccn(c1=S)C,124,28829,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08218,Alfa Aesar,3,123.5,124,0.5
+8863,morazone,CC1C(OCCN1Cc3c(C)n(C)n(c2ccccc2)c3=O)c4ccccc4,149,36216,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1309,3,149,149.5,0.5
+17297,fenoxycarb,O=C(OCC)NCCOc1ccc(cc1)Oc2ccccc2,53.5,46739,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?444,3,53,53.5,0.5
+13791,p-hydroxybenzamide,O=C(N)c1ccc(O)cc1,161,58563,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,161,161.5,0.5
+14627,diethyl_phenylmalonate,O=C(OCC)C(C(=O)OCC)c1ccccc1,16,59885,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,16,16.5,0.5
+8879,phenocoll,CCOc1ccc(NC(=O)CN)cc1,101,60263,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1325,3,100.5,101,0.5
+15258,2-Fluorobiphenyl,Fc2ccccc2c1ccccc1,73.5,60900,http://msds.chem.ox.ac.uk/,academic website,3,73.5,74,0.5
+15107,2-(Trifluoromethyl)phenol,FC(F)(F)c1ccccc1O,45.5,61273,http://msds.chem.ox.ac.uk/,academic website,3,45.5,46,0.5
+122,1-methylcyclohexanecarboxylic acid,CC1(CCCCC1)C(=O)O,38,63909,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21713,Alfa Aesar,3,37.5,38,0.5
+8864,moxaverine,CCc3cc1cc(OC)c(OC)cc1c(Cc2ccccc2)n3,78,64045,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1310,3,78,78.5,0.5
+8766,amphotalide,Nc3ccc(OCCCCCN2C(=O)c1ccccc1C2=O)cc3,113,64830,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1212,3,113,113.5,0.5
+14978,"1,8-Dibromooctane",BrCCCCCCCCBr,15.5,70682,http://msds.chem.ox.ac.uk/,academic website,3,15.5,16,0.5
+8880,phenopyrazone,O=C1NN(C(=O)C1c2ccccc2)c3ccccc3,233,83912,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1326,3,233,233.5,0.5
+8937,erythrocentaurin,c1cc(C=O)c2CCOC(c2c1)=O,140,165975,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1383,3,140,140.5,0.5
+6253,8-bromooctanoic acid,C(CCCC(=O)O)CCCBr,39,477171,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25575,Alfa Aesar,3,38.5,39,0.5
+8551,"trans,trans-2,4-hexadien-1-ol",C/C=C/C=C/CO,31,556559,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12660,Alfa Aesar,3,30.5,31,0.5
+14791,"(2E,4E)-Hexa-2,4-dienoic acid",CC=CC=CC(=O)O,134,558605,http://msds.chem.ox.ac.uk/,academic website,3,134,134.5,0.5
+8856,methallatal,C1(=O)C(CC)(CC(=C)C)C(=O)NC(=S)N1,160,2297301,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1302,3,160,160.5,0.5
+8816,febantel,COCC(=O)Nc2cc(Sc1ccccc1)ccc2N=C(NC(=O)OC)NC(=O)OC,129,4514715,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1262,3,129,129.5,0.5
+27730,a-hexachlorocyclohexane,[C@@H]1([C@@H]([C@@H]([C@H]([C@H]([C@@H]1Cl)Cl)Cl)Cl)Cl)Cl,159,10468511,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),3,159,159.5,0.5
+17304,g-bhc(lindane),Cl[C@@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl,112.5,10481896,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?451,3,112.5,113,0.5
+13945,p-methoxyacetophenone,COc1ccc(cc1)C(C)=O,38,13835344,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,38,38.5,0.5
+15106,2-(Methylamino)ethanol,CNCCO,-4.5,13836021,http://msds.chem.ox.ac.uk/,academic website,3,-5,-4.5,0.5
+13941,4-ethoxybenzaldehyde,CCOc1ccc(cc1)C=O,14,21105889,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,13.5,14,0.5
+15116,"2,2,2-Trifluoroethanol",FC(F)(F)CO,-43.5,21106169,http://msds.chem.ox.ac.uk/,academic website,3,-44,-43.5,0.5
+14408,"2,3-dichloronitrobenzene",Clc1c(cccc1Cl)[N+]([O-])=O,62,21106574,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,61.5,62,0.5
+13686,3-cyanobenzaldehyde,O=Cc1cccc(C#N)c1,77,21112367,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,76.5,77,0.5
+8781,bupivacaine,CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C,107,2380,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1227,4,107,107.5,0.5
+8815,famotidine,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,163,3208,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1261,4,163,163.5,0.5
+28158,Heptachlor,C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,95,3463,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,95,95.5,0.5
+16801,Pentobarbital,O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,129.5,4575,http://www.drugbank.ca/drugs/DB00312,DrugBank,4,129.5,130,0.5
+8982,primidone,CCC1(C(=O)NCNC1=O)c2ccccc2,281,4740,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1428,4,281,281.5,0.5
+15941,N-(Butylcarbamoyl)-4-methylbenzenesulfonamide,Cc1ccc(cc1)S(=O)(=O)NC(=O)NCCCC,128.5,5304,http://msds.chem.ox.ac.uk/,academic website,4,128.5,129,0.5
+8921,zomepirac,Cc1cc(CC(O)=O)n(C)c1C(=O)c2ccc(Cl)cc2,178,5531,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1367,4,178,178.5,0.5
+28013,Deoxycorticosterone,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C,142,5932,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,141.5,142,0.5
+15307,2-Methylpropanenitrile,CC(C)C#N,-72,6311,http://msds.chem.ox.ac.uk/,academic website,4,-72,-71.5,0.5
+15014,1-Chloroacetone,CC(=O)CCl,-44.5,6323,http://msds.chem.ox.ac.uk/,academic website,4,-45,-44.5,0.5
+27514,2-Ethylanthraquinone,CCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O,109,6514,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,109,109.5,0.5
+15584,Anisole,COc1ccccc1,-37,7238,http://msds.chem.ox.ac.uk/,academic website,4,-37.5,-37,0.5
+15685,Cyclohexene,C1C=CCCC1,-104,7788,http://msds.chem.ox.ac.uk/,academic website,4,-104,-103.5,0.5
+15919,Methyl propionate,CCC(=O)OC,-88,10653,http://msds.chem.ox.ac.uk/,academic website,4,-88,-87.5,0.5
+16138,Tetradecane,CCCCCCCCCCCCCC,5.5,11883,http://msds.chem.ox.ac.uk/,academic website,4,5.5,6,0.5
+15470,4-Hydroxybenzonitrile,N#Cc1ccc(O)cc1,111.5,12478,http://msds.chem.ox.ac.uk/,academic website,4,111.5,112,0.5
+8861,molindone,CCc2c(C)[nH]c3CCC(CN1CCOCC1)C(=O)c23,180,22342,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1307,4,180,180.5,0.5
+28268,Metoxuron,Clc1cc(ccc1OC)NC(=O)N(C)C,127,27749,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,126.5,127,0.5
+28470,Profluralin,CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],32,30913,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,32,32.5,0.5
+8968,moricizine,CCOC(=O)Nc4ccc3Sc1ccccc1N(C(=O)CCN2CCOCC2)c3c4,156,31872,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1414,4,156,156.5,0.5
+15645,"Butane-1,4-diamine",NCCCCN,27.5,13837702,http://msds.chem.ox.ac.uk/,academic website,4,27,27.5,0.5
+15740,Dimethyl succinate,COC(=O)CCC(=O)OC,19.5,13848341,http://msds.chem.ox.ac.uk/,academic website,4,19,19.5,0.5
+15900,Methyl 2-aminobenzoate,Nc1ccccc1C(=O)OC,24,13858096,http://msds.chem.ox.ac.uk/,academic website,4,24,24.5,0.5
+15467,4-Hydroxy-3-methoxybenzaldehyde,Oc1ccc(cc1OC)C=O,82,13860434,http://msds.chem.ox.ac.uk/,academic website,4,81.5,82,0.5
+15062,1-Methyl-3-nitrobenzene,Cc1cc(ccc1)[N+](=O)[O-],15.5,21106146,http://msds.chem.ox.ac.uk/,academic website,4,15.5,16,0.5
+15744,Dimethyl sulfoxide,CS(C)=O,18.4,659,http://msds.chem.ox.ac.uk/,academic website,5,18,18.5,0.5
+15998,Nicotinamide,NC(=O)c1cccnc1,130,911,http://msds.chem.ox.ac.uk/,academic website,5,129.5,130,0.5
+15025,"1-Ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid",O=C(O)C2=CN(CC)c1nc(C)ccc1C2=O,229.5,4268,http://msds.chem.ox.ac.uk/,academic website,5,229,229.5,0.5
+8872,oxazepam,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O,205,4455,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1318,5,205,205.5,0.5
+27773,Alclofenac,C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl,92,28714,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,92,92.5,0.5
+28217,Lovastatin,CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C,175,48085,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,174.5,175,0.5
+14787,(2E)-But-2-enal,CC=CC=O,-76,394562,http://msds.chem.ox.ac.uk/,academic website,5,-76.5,-76,0.5
+27833,Benzil,C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2,95,8329,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,94.5,95,0.5
+27672,4-Chloronitrobenzene,C1=CC(=CC=C1[N+](=O)[O-])Cl,83.5,21106020,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,83.5,84,0.5
+27878,Butyl 4-aminobenzoate,CCCCOC(=O)C1=CC=C(C=C1)N,58,2388,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,57.5,58,0.5
+27881,butyl butyrate,O=C(OCCCC)CCC,-92,7694,http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=Butyl%20butyrate,Acros,7,-92,-91.5,0.5
+15681,Cyclohexane,C1CCCCC1,7,7787,http://msds.chem.ox.ac.uk/,academic website,5,6.45,7,0.55
+15893,Methane,C,-182,291,http://msds.chem.ox.ac.uk/,academic website,3,-182.55,-182,0.55
+15813,Formamide,NC=O,2,693,http://msds.chem.ox.ac.uk/,academic website,3,2,2.55,0.55
+28073,ethane,CC,-183.33,6084,http://pubs.acs.org/doi/pdf/10.1021/je60044a013,Burnett LJ; Muller BH Journal of Chemical and Engineering Data 15(1); 154-157 (1970),5,-183.33,-182.78,0.55
+16842,Nialamide,O=C(NNCCC(=O)NCc1ccccc1)c2ccncc2,151.6,4317,http://www.drugbank.ca/drugs/DB04820,DrugBank,2,151,151.6,0.6
+16163,Trichloro(fluoro)methane,ClC(Cl)(Cl)F,-110.5,6149,http://msds.chem.ox.ac.uk/,academic website,2,-111.1,-110.5,0.6
+8011,N-butyl acrylate,CCCCOC(=O)C=C,-64,8514,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03476,Alfa Aesar,2,-64.6,-64,0.6
+2493,2-chloropropene,CC(=C)Cl,-138,10730,http://www.alfa.com/en/GP100W.pgm?DSSTK=L12374,Alfa Aesar,2,-138,-137.4,0.6
+1651,"2,5-dimethyl-1,5-hexadiene",CC(=C)CCC(=C)C,-75,11818,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21781,Alfa Aesar,2,-75.6,-75,0.6
+14646,"1,2,4,5-tetraisopropylbenzene",CC(C)c1cc(c(cc1C(C)C)C(C)C)C(C)C,119,62663,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,118.4,119,0.6
+15814,Furan,c1ccco1,-85.6,7738,http://msds.chem.ox.ac.uk/,academic website,3,-85.6,-85,0.6
+2972,2-nitrobenzamide,c1ccc(c(c1)C(=O)N)[N+](=O)[O-],176,11178542,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14084,Alfa Aesar,3,176,176.6,0.6
+15506,"5-(3,4,5-Trimethoxybenzyl)pyrimidine-2,4-diamine",Nc2nc(N)ncc2Cc1cc(OC)c(OC)c(OC)c1,201,5376,http://msds.chem.ox.ac.uk/,academic website,5,200.4,201,0.6
+265,1-bromotetradecane,CCCCCCCCCCCCCCBr,5,7916,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16082,Alfa Aesar,2,5,5.6,0.6
+15160,"2,4,6-Trimethyl-1,3,5-trioxane",CC1OC(C)OC(C)O1,12,21106173,http://msds.chem.ox.ac.uk/,academic website,2,12,12.6,0.6
+14214,o-bromophenol,Oc1ccccc1Br,5,6974,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,5,5.6,0.6
+25611,9-hexadecenoic acid,O=C(O)CCCCCCCC=CCCCCCC,0.5,4445872,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,-0.1,0.5,0.6
+6517,beta-propiolactone,C1COC1=O,-34,2275,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23197,Alfa Aesar,2,-34,-33.4,0.6
+14870,"1,1'-(Dioxydipropane-2,2-diyl)dibenzene",CC(C)(OOC(C)(C)c1ccccc1)c2ccccc2,40,6389,http://msds.chem.ox.ac.uk/,academic website,2,40,40.6,0.6
+8272,phenylhydrazine,c1ccc(cc1)NN,19,7235,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11246,Alfa Aesar,2,19,19.6,0.6
+2665,2-fluoroethanol,C(CF)O,-27,9354,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01735,Alfa Aesar,2,-27,-26.4,0.6
+13155,"2,2-dimethylpropane",CC(C)(C)C,-17,9646,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-17,-16.4,0.6
+8064,N-hexacosane,CCCCCCCCCCCCCCCCCCCCCCCCCC,57,11901,http://www.alfa.com/en/GP100W.pgm?DSSTK=42461,Alfa Aesar,2,56.4,57,0.6
+8443,sulfolane,C1CCS(=O)(=O)C1,27,29080,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13466,Alfa Aesar,2,27,27.6,0.6
+8682,triphenylsilane,c1ccc(cc1)[SiH](c2ccccc2)c3ccccc3,43,63117,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11605,Alfa Aesar,2,42.4,43,0.6
+15638,But-3-yn-1-ol,C#CCCO,-63.6,12977,http://msds.chem.ox.ac.uk/,academic website,3,-63.6,-63,0.6
+15961,"N,N-Dimethylformamide",CN(C)C=O,-61,5993,http://msds.chem.ox.ac.uk/,academic website,5,-61,-60.4,0.6
+16201,Undecanoic acid,O=C(O)CCCCCCCCCC,28.5,7888,http://msds.chem.ox.ac.uk/,academic website,4,28,28.6,0.6
+15666,Chloroform,ClC(Cl)Cl,-63,5977,http://msds.chem.ox.ac.uk/,academic website,11,-63.6,-63,0.6
+27036,Cyclodecanol,OC1CCCCCCCCC1,39.85,14436,http://scripts.iucr.org/cgi-bin/paper?fr1118,IUCr,2,39.85,40.5,0.65
+27089,"1,3,5-Trimethyl-1,3,5-triazinane-2,4,6-trione",O=C1N(C(=O)N(C(=O)N1C)C)C,175.85,12670,http://scripts.iucr.org/cgi-bin/paper?oa1038,IUCr,2,175.85,176.5,0.65
+5565,4-picoline,Cc1ccncc1,3,13874733,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15595,Alfa Aesar,2,3,3.66,0.66
+15675,Cyanic iodide,IC#N,146,10046,http://msds.chem.ox.ac.uk/,academic website,2,146,146.7,0.7
+311,1-bromo-2-chlorobenzene,c1ccc(c(c1)Cl)Br,-13,12230,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11782,Alfa Aesar,2,-13,-12.3,0.7
+3740,3-bromoquinoline,c1ccc2c(c1)cc(cn2)Br,14,20124,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14573,Alfa Aesar,2,13.3,14,0.7
+2549,2-ethoxybenzoic acid,CCOc1ccccc1C(=O)O,20,60586,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14758,Alfa Aesar,2,20,20.7,0.7
+290,1-bromo-3-phenoxypropane,c1ccc(cc1)OCCCBr,10,61797,http://www.alfa.com/en/GP100W.pgm?DSSTK=L12494,Alfa Aesar,2,10,10.7,0.7
+14438,"1,1-diphenylpropane",CCC(c1ccccc1)c2ccccc2,14,66369,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,13.3,14,0.7
+15667,Chloromethane,CCl,-97,6087,http://msds.chem.ox.ac.uk/,academic website,2,-97.7,-97,0.7
+16045,Oxirane,C1CO1,-111,6114,http://msds.chem.ox.ac.uk/,academic website,2,-111.7,-111,0.7
+15841,Hexafluoroethane,FC(F)(F)C(F)(F)F,-100,6191,http://msds.chem.ox.ac.uk/,academic website,2,-100.7,-100,0.7
+5586,4-tert-butylcatechol,CC(C)(C)c1ccc(c(c1)O)O,55,7103,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14599,Alfa Aesar,2,54.3,55,0.7
+5875,5-chlorosalicylaldehyde,c1cc(c(cc1Cl)C=O)O,101,11971,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14069,Alfa Aesar,2,100.3,101,0.7
+4741,4-bromo-2-methylphenol,Cc1cc(ccc1O)Br,64,16011,http://www.alfa.com/en/GP100W.pgm?DSSTK=H32307,Alfa Aesar,2,64,64.7,0.7
+7382,isopropyl n-phenylcarbamate,CC(C)OC(=O)Nc1ccccc1,88,23083,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24998,Alfa Aesar,2,87.3,88,0.7
+14519,cyclopentadecane,C1CCCCCCCCCCCCCC1,62,60848,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,61.3,62,0.7
+14907,"1,2,3,4,5-Pentafluorobenzene",Fc1cc(F)c(F)c(F)c1F,-48,13866746,http://msds.chem.ox.ac.uk/,academic website,2,-48,-47.3,0.7
+15573,Acrylaldehyde,C=CC=O,-87,7559,http://msds.chem.ox.ac.uk/,academic website,4,-87.7,-87,0.7
+4809,4-bromodiphenyl ether,c1ccc(cc1)Oc2ccc(cc2)Br,18,7284,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01473,Alfa Aesar,2,18,18.72,0.72
+16869,Sulfacytine,O=C1N=C(C=CN1CC)NS(=O)(=O)c2ccc(N)cc2,166.5,5131,http://www.drugbank.ca/drugs/DB01298,DrugBank,2,166.5,167.25,0.75
+4960,4-chlorobenzhydrol,c1ccc(cc1)C(c2ccc(cc2)Cl)O,60,8094,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23691,Alfa Aesar,2,60,60.75,0.75
+5165,4-fluorophenoxyacetic acid,c1cc(ccc1OCC(=O)O)F,105,61199,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01216,Alfa Aesar,2,104.25,105,0.75
+27583,"2,4'-DDT",C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,75,12543,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),3,74.2,75,0.8
+14902,"1,1'-Methylenebis(4-isocyanatobenzene)",O=C=Nc1ccc(cc1)Cc2ccc(N=C=O)cc2,37.2,7289,http://msds.chem.ox.ac.uk/,academic website,2,37.2,38,0.8
+6535,bis(2-ethylhexyl) adipate,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,-67,7358,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10195,Alfa Aesar,2,-67.8,-67,0.8
+13355,diisopropyl_ether,CC(C)OC(C)C,-86,7626,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-86.8,-86,0.8
+621,"1,3,5-trioxane",C1OCOCO1,61,7790,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15639,Alfa Aesar,2,60.2,61,0.8
+19436,4-heptanol,CCCC(O)CCC,-41.2,11029,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,-42,-41.2,0.8
+1665,"2,5-dimethylfuran",Cc1ccc(o1)C,-62,11763,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12833,Alfa Aesar,2,-62.8,-62,0.8
+4061,3-methoxycatechol,COc1cccc(c1O)O,42,13033,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20006,Alfa Aesar,2,42,42.8,0.8
+7647,methyl benzilate,COC(=O)C(c1ccccc1)(c2ccccc2)O,75,59546,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15907,Alfa Aesar,2,75,75.8,0.8
+5294,4-methoxy-1-naphthaldehyde,COc1ccc(c2c1cccc2)C=O,34,76852,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11094,Alfa Aesar,2,34,34.8,0.8
+1556,"2,4-hexadiyne",CC#CC#CC,67,121383,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06377,Alfa Aesar,2,67,67.8,0.8
+15788,Ethoxyethene,C=COCC,-115,7732,http://msds.chem.ox.ac.uk/,academic website,3,-115.8,-115,0.8
+2749,2-hydroxypyridine,c1ccnc(c1)O,107,8537,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14522,Alfa Aesar,3,107,107.8,0.8
+144,1-iodohexane,CCCCCCI,-75,12010,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13784,Alfa Aesar,3,-75,-74.2,0.8
+15570,Acetyl chloride,CC(Cl)=O,-112,6127,http://msds.chem.ox.ac.uk/,academic website,4,-112.8,-112,0.8
+15950,"N,N-Diethylaniline",CCN(CC)c1ccccc1,-38,6794,http://msds.chem.ox.ac.uk/,academic website,4,-38.8,-38,0.8
+28392,PCB-3,C1=CC=C(C=C1)C2=CC=C(C=C2)Cl,78,15489,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,78,78.8,0.8
+3216,"3,3-dimethyl-2-butanol",CC(C(C)(C)C)O,5,9650,http://www.alfa.com/en/GP100W.pgm?DSSTK=43725,Alfa Aesar,4,4.8,5.6,0.8
+14505,1-bromonaphthalene,Brc2cccc1ccccc12,-1,6735,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-1.8,-1,0.8
+6667,cis-4-methylcyclohexanol,C[C@H]1CC[C@H](CC1)O,-10,10179026,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20792,Alfa Aesar,2,-10,-9.2,0.8
+4920,4-chloro-3-nitrobenzoic acid,c1cc(c(cc1C(=O)O)[N+](=O)[O-])Cl,182,7044,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12807,Alfa Aesar,3,182,182.8,0.8
+16051,"Penta-1,4-diene",C=CCC=C,-148,11099,http://msds.chem.ox.ac.uk/,academic website,3,-148.8,-148,0.8
+14824,"(4R,4aS,6R)-4,4a-Dimethyl-6-(prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one",C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1,36,1064812,http://msds.chem.ox.ac.uk/,academic website,2,36,36.85,0.85
+15693,Cyclopentanone,O=C1CCCC1,-51,8141,http://msds.chem.ox.ac.uk/,academic website,5,-51.9,-51,0.9
+7704,methyl stearate,CCCCCCCCCCCCCCCCCC(=O)OC,40,7909,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13265,Alfa Aesar,2,39.1,40,0.9
+1682,"2,5-norbornadiene",C1C2C=CC1C=C2,-20,8160,http://www.alfa.com/en/GP100W.pgm?DSSTK=L13935,Alfa Aesar,2,-20,-19.1,0.9
+424,"1,7-diaminoheptane",C(CCCN)CCCN,28,62737,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02853,Alfa Aesar,2,28,28.9,0.9
+8947,hycanthone,CCN(CC)CCNc2ccc(CO)c3sc1ccccc1c(=O)c23,101,3508,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1393,3,101,101.9,0.9
+13357,ethyl_propionate,CCC(=O)OCC,-73,7463,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-73.9,-73,0.9
+13866,hexyl_acetate,O=C(C)OCCCCCC,-80,8568,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-80.9,-80,0.9
+15305,2-Methylpropanal,CC(C)C=O,-65,6313,http://msds.chem.ox.ac.uk/,academic website,4,-65.9,-65,0.9
+8775,benperidol,Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34,170,15521,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1221,4,170,170.9,0.9
+15051,1-Isopropyl-4-methylbenzene,Cc1ccc(cc1)C(C)C,-68,7183,http://msds.chem.ox.ac.uk/,academic website,5,-68.9,-68,0.9
+15854,Hydrogen bromide,Br,-86,255,http://msds.chem.ox.ac.uk/,academic website,2,-87,-86,1
+4447,"4',5,7-trihydroxyflavanone",c1cc(ccc1C2CC(=O)c3c(cc(cc3O2)O)O)O,250,907,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09834,Alfa Aesar,2,250,251,1
+16047,Oxosulfane oxide,O=S=O,-73,1087,http://msds.chem.ox.ac.uk/,academic website,2,-73,-72,1
+14018,"2,4-dihydroxybenzoic_acid",OC(=O)c1ccc(O)cc1O,225,1446,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,225,226,1
+15223,"2-Amino-2-methylpropane-1,3-diol",CC(N)(CO)CO,111,1477,http://msds.chem.ox.ac.uk/,academic website,2,110,111,1
+1964,2-amino-4-methylpyridine,Cc1ccnc(c1)N,99,1479,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14177,Alfa Aesar,2,99,100,1
+2047,2-aminofluorene,c1ccc-2c(c1)Cc3c2ccc(c3)N,128,1484,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22769,Alfa Aesar,2,128,129,1
+27738,acephate,O=C(NP(=O)(OC)SC)C,88,1905,http://chemspider.com/1905,EPISuite-ChemSpider,2,88,89,1
+8925,acetohexamide,CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2,188,1912,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1371,2,188,189,1
+16607,Aminohippurate,O=C(NCC(=O)O)c1ccc(N)cc1,199.5,2063,http://www.drugbank.ca/drugs/DB00345,DrugBank,2,198.5,199.5,1
+16034,"O,O-Dimethyl S-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl] phosphorodithioate",COP(=S)(OC)SCN1N=Nc2ccccc2C1=O,72,2181,http://msds.chem.ox.ac.uk/,academic website,2,72,73,1
+15428,4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoic acid,O=C(O)CCCc1ccc(cc1)N(CCCl)CCCl,64,2607,http://msds.chem.ox.ac.uk/,academic website,2,64,65,1
+5669,"5,7-dimethoxycoumarin",COc1cc2c(ccc(=O)o2)c(c1)OC,148,2673,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23226,Alfa Aesar,2,148,149,1
+16602,Deferoxamine,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,139,2867,http://www.drugbank.ca/drugs/DB00746,DrugBank,2,139,140,1
+17155,(+/+)-indoprofen,O=C(O)C(C)c1ccc(cc1)N2Cc3ccccc3C2=O,212.5,3587,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?302,2,212.5,213.5,1
+16294,Leflunomide,Cc2oncc2C(=O)Nc1ccc(cc1)C(F)(F)F,165.5,3762,http://www.drugbank.ca/drugs/DB01097,DrugBank,2,165.5,166.5,1
+16036,"O,S-Dimethyl phosphoramidothioate",NP(=O)(OC)SC,45,3954,http://msds.chem.ox.ac.uk/,academic website,2,45,46,1
+28312,Niflumic Acid,C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,204,4333,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),2,203,204,1
+17247,perazine,CN1CCN(CC1)CCCN2c4ccccc4Sc3ccccc23,53,4582,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?394,2,52,53,1
+8990,sulthiame,NS(=O)(=O)c1ccc(cc1)N2CCCCS2(=O)=O,180,5163,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1436,2,180,181,1
+8995,tirofiban,CCCCS(=O)(=O)NC(Cc2ccc(OCCCCC1CCNCC1)cc2)C(O)=O,223,5286,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1441,2,223,224,1
+21465,trihexylphenedyl,OC(CCN1CCCCC1)(c2ccccc2)C3CCCCC3,114,5371,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,114,115,1
+8803,delavirdine,CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c4cc3cc(NS(C)(=O)=O)ccc3[nH]4,226,5423,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1249,2,226,227,1
+9010,xylometazoline,Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C,131,5507,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1456,2,131,132,1
+8919,zafirlukast,COc1cc(ccc1Cc3cn(C)c4ccc(NC(=O)OC2CCCC2)cc34)C(=O)NS(=O)(=O)c5ccccc5C,138,5515,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1365,2,138,139,1
+16493,Dexamethasone,OCC(=O)[C@]3(O)[C@@]4(C)C[C@H](O)[C@@]2(F)[C@@H](CCC1=CC(=O)C=C[C@@]12C)[C@@H]4C[C@H]3C,262,5541,http://www.drugbank.ca/drugs/DB01234,DrugBank,2,262,263,1
+1369,"2,4,6-trichlorobenzoic acid",c1c(cc(c(c1Cl)C(=O)O)Cl)Cl,163,5561,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14191,Alfa Aesar,2,162,163,1
+1255,"2,3-dichlorobenzoic acid",c1cc(c(c(c1)Cl)Cl)C(=O)O,168,5562,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10522,Alfa Aesar,2,168,169,1
+5415,4-methylsalicylic acid,Cc1ccc(c(c1)O)C(=O)O,178,5584,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03367,Alfa Aesar,2,177,178,1
+15939,N-(9H-Fluoren-2-yl)acetamide,CC(=O)Nc1ccc2c3ccccc3Cc2c1,194,5686,http://msds.chem.ox.ac.uk/,academic website,2,193,194,1
+14777,(2'beta)-22-Oxovincaleukoblastine,O=C(OC)[C@@]2(C[C@H]4C[C@@](O)(CC)C[N@@](CCc1c3ccccc3nc12)C4)c5cc9c(cc5OC)N(C=O)[C@@H]6[C@]98CCN7CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]6(O)C(=O)OC)[C@H]78,219,5758,http://msds.chem.ox.ac.uk/,academic website,2,219,220,1
+2943,2-naphthaldehyde,c1ccc2cc(ccc2c1)C=O,61,5966,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25157,Alfa Aesar,2,61,62,1
+8499,tetramethylsilane,C[Si](C)(C)C,-100,6156,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13148,Alfa Aesar,2,-100,-99,1
+21243,[1(r)-endo]-(+)-3-bromocampher,CC2(C)C1CCC2(C)C(=O)C1Br,76,6198,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,76,77,1
+8743,acedapsone,CC(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(NC(C)=O)cc2,289,6232,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1189,2,289,290,1
+3551,"3,6-dimethyl-4-octyn-3,6-diol",CCC(C)(C#CC(C)(CC)O)O,54,6298,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22491,Alfa Aesar,2,53,54,1
+410,"1,8-naphthalic anhydride",c1cc2cccc3c2c(c1)C(=O)OC3=O,271,6438,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13519,Alfa Aesar,2,270,271,1
+8285,phthalide,c1ccc2c(c1)COC2=O,74,6621,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15516,Alfa Aesar,2,74,75,1
+3774,3-chloro-2-methylaniline,Cc1c(cccc1Cl)N,2,6628,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18221,Alfa Aesar,2,1,2,1
+8537,thiophene-3-carboxylic acid,c1cscc1C(=O)O,139,6652,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15712,Alfa Aesar,2,138,139,1
+16027,N-Phenylnaphthalen-1-amine,c1ccc3ccccc3c1Nc2ccccc2,61,6746,http://msds.chem.ox.ac.uk/,academic website,2,61,62,1
+15556,9H-Xanthen-9-one,O=C1c3ccccc3Oc2ccccc12,175,6753,http://msds.chem.ox.ac.uk/,academic website,2,175,176,1
+2067,2-benzoylpyridine,c1ccc(cc1)C(=O)c2ccccn2,43,6771,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10857,Alfa Aesar,2,42,43,1
+6004,5-nitro-2-furaldehyde diacetate,CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C,90,6830,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18169,Alfa Aesar,2,90,91,1
+14811,"(3,4-Dimethoxyphenyl)acetic acid",COc1cc(ccc1OC)CC(=O)O,98,6872,http://msds.chem.ox.ac.uk/,academic website,2,97,98,1
+8146,N-propyl 4-aminobenzoate,CCCOC(=O)c1ccc(cc1)N,74,6906,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09066,Alfa Aesar,2,74,75,1
+2818,2-methoxy-4-nitroaniline,COc1cc(ccc1N)[N+](=O)[O-],140,7060,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24220,Alfa Aesar,2,140,141,1
+4796,4-bromobenzenesulfonyl chloride,c1cc(ccc1S(=O)(=O)Cl)Br,75,7118,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15909,Alfa Aesar,2,75,76,1
+4958,4-chlorobenzenesulfonyl chloride,c1cc(ccc1S(=O)(=O)Cl)Cl,52,7120,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10271,Alfa Aesar,2,51,52,1
+7854,"N,N-dimethyl-4-nitroaniline",CN(C)c1ccc(cc1)[N+](=O)[O-],165,7210,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00404,Alfa Aesar,2,164,165,1
+15191,"2,6-Dichloro-4-(chloroimino)cyclohexa-2,5-dien-1-one",ClC1=CC(=NCl)C=C(Cl)C1=O,67,7275,http://msds.chem.ox.ac.uk/,academic website,2,66,67,1
+554,"1,3-diphenylguanidine",c1ccc(cc1)NC(=N)Nc2ccccc2,149,7313,http://www.alfa.com/en/GP100W.pgm?DSSTK=31395,Alfa Aesar,2,149,150,1
+3298,"3,4-dichlorophenyl isocyanate",c1cc(c(cc1N=C=O)Cl)Cl,42,7325,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16298,Alfa Aesar,2,42,43,1
+4080,3-methyl-2-pyrazolin-5-one,CC1=NNC(=O)C1,222,7632,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10253,Alfa Aesar,2,221,222,1
+2935,2-methylpyrazine,Cc1cnccn1,-30,7688,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14146,Alfa Aesar,2,-30,-29,1
+7690,methyl palmitate,CCCCCCCCCCCCCCCC(=O)OC,31,7889,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05509,Alfa Aesar,2,30,31,1
+394,10-undecen-1-ol,C=CCCCCCCCCCO,-3,7893,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14002,Alfa Aesar,2,-3,-2,1
+213,1-dodecanethiol,CCCCCCCCCCCCS,-7,7903,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12741,Alfa Aesar,2,-8,-7,1
+8214,palmitoyl chloride,CCCCCCCCCCCCCCCC(=O)Cl,11,7914,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13812,Alfa Aesar,2,11,12,1
+276,1-bromohexadecane,CCCCCCCCCCCCCCCCBr,17,7921,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15147,Alfa Aesar,2,17,18,1
+1083,"2,2,2-trichloroethanol",C(C(Cl)(Cl)Cl)O,18,7961,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08163,Alfa Aesar,2,18,19,1
+15112,"2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethanol",OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,78.5,7970,http://msds.chem.ox.ac.uk/,academic website,2,77.5,78.5,1
+2737,2-hydroxybenzophenone,c1ccc(cc1)C(=O)c2ccccc2O,39,8045,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11100,Alfa Aesar,2,39,40,1
+8189,o-dianisidine,COc1cc(ccc1N)c2ccc(c(c2)OC)N,136,8104,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17150,Alfa Aesar,2,136,137,1
+8444,syringaldehyde,COc1cc(cc(c1O)OC)C=O,112,8333,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12933,Alfa Aesar,2,112,113,1
+5535,4-phenoxyaniline,c1ccc(cc1)Oc2ccc(cc2)N,84,8434,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16048,Alfa Aesar,2,83,84,1
+15607,Benzo[k]fluoranthene,c3c5c1cccc2cccc(c12)c5cc4ccccc34,216,8804,http://msds.chem.ox.ac.uk/,academic website,2,216,217,1
+8376,quinazoline,c1ccc2c(c1)cncn2,47,8855,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24094,Alfa Aesar,2,47,48,1
+6327,acridine,c1ccc2c(c1)cc3ccccc3n2,109,8860,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01657,Alfa Aesar,2,108,109,1
+6197,7-azaindole,c1cc2cc[nH]c2nc1,105,8867,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07983,Alfa Aesar,2,105,106,1
+6466,benzoxazole,c1ccc2c(c1)nco2,30,8873,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17489,Alfa Aesar,2,30,31,1
+503,"1,4-diazabicyclo[2.2.2]octane",C1CN2CCN1CC2,158,8882,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14003,Alfa Aesar,2,158,159,1
+8830,glymidine,COCCOc2cnc(NS(=O)(=O)c1ccccc1)nc2,152,9190,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1276,2,152,153,1
+6687,cyanoacetic acid,C(C#N)C(=O)O,67,9357,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11045,Alfa Aesar,2,66,67,1
+1780,"2,6-difluorobenzoic acid",c1cc(c(c(c1)F)C(=O)O)F,158,9413,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14558,Alfa Aesar,2,158,159,1
+2661,2-fluorobenzoyl chloride,c1ccc(c(c1)C(=O)Cl)F,5,9425,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16096,Alfa Aesar,2,4,5,1
+3958,3-fluorobenzoic acid,c1cc(cc(c1)F)C(=O)O,123,9574,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16511,Alfa Aesar,2,123,124,1
+1355,"2,4,5-triphenylimidazole",c1ccc(cc1)c2c(nc([nH]2)c3ccccc3)c4ccccc4,276,9815,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17291,Alfa Aesar,2,275,276,1
+1352,"2,4,5-trimethoxybenzoic acid",COc1cc(c(cc1OC)OC)C(=O)O,144,9856,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19324,Alfa Aesar,2,144,145,1
+6402,azoxybenzene,c1ccc(cc1)/N=[N+](/c2ccccc2)[O-],35,9894,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20021,Alfa Aesar,2,35,36,1
+8122,norbornene,C1CC2CC1C=C2,46,9925,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11103,Alfa Aesar,2,45,46,1
+979,2-(4-hydroxyphenyl)ethanol,c1cc(ccc1CCO)O,91,9964,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14891,Alfa Aesar,2,90,91,1
+385,16-hydroxyhexadecanoic acid,C(CCCCCCCC(=O)O)CCCCCCCO,99,10034,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17845,Alfa Aesar,2,98,99,1
+15800,Ethyl bis(4-chlorophenyl)(hydroxy)acetate,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(=O)OCC,36,10085,http://msds.chem.ox.ac.uk/,academic website,2,36,37,1
+8708,tryptophol,c1ccc2c(c1)c(c[nH]2)CCO,58,10235,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02555,Alfa Aesar,2,58,59,1
+1401,"2,4,6-trimethylphenol",Cc1cc(c(c(c1)C)O)C,72,10248,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15041,Alfa Aesar,2,72,73,1
+3360,"3,4-dinitrobenzoic acid",c1cc(c(cc1C(=O)O)[N+](=O)[O-])[N+](=O)[O-],165,10259,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18774,Alfa Aesar,2,165,166,1
+10,1-tetralone,c1ccc2c(c1)CCCC2=O,7,10273,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13303,Alfa Aesar,2,7,8,1
+6505,benzylurea,c1ccc(cc1)CNC(=O)N,149,10396,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24945,Alfa Aesar,2,148,149,1
+6299,9-heptadecanone,CCCCCCCCC(=O)CCCCCCCC,52,10425,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01630,Alfa Aesar,2,52,53,1
+7396,isovaleramide,CC(C)CC(=O)N,136,10467,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09072,Alfa Aesar,2,136,137,1
+2898,2-methyl-6-nitroaniline,Cc1cccc(c1N)[N+](=O)[O-],95,10824,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01803,Alfa Aesar,2,95,96,1
+5569,4-pyridinemethanol,c1cnccc1CO,54,10988,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14698,Alfa Aesar,2,53,54,1
+7656,methyl carbamate,COC(=O)N,55,11229,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16523,Alfa Aesar,2,54,55,1
+2444,2-chloroacrylic acid,C=C(C(=O)O)Cl,65,11242,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00350,Alfa Aesar,2,65,66,1
+7226,ethylmalonic acid,CCC(C(=O)O)C(=O)O,113,11263,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20715,Alfa Aesar,2,113,114,1
+2992,2-nitroresorcinol,c1cc(c(c(c1)O)[N+](=O)[O-])O,83,11267,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12970,Alfa Aesar,2,82,83,1
+8230,pentafluorobenzoic acid,c1(c(c(c(c(c1F)F)F)F)F)C(=O)O,102,11277,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12396,Alfa Aesar,2,101,102,1
+1317,"2,3-dimethylbenzoic acid",Cc1cccc(c1C)C(=O)O,145,11289,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10383,Alfa Aesar,2,145,146,1
+14951,"1,3-Dinitronaphthalene",[O-][N+](=O)c2cc(cc1ccccc12)[N+]([O-])=O,147,11325,http://msds.chem.ox.ac.uk/,academic website,2,147,148,1
+131,1-methyl-2-quinolinone,Cn1c2ccccc2ccc1=O,75,11327,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09410,Alfa Aesar,2,74,75,1
+15311,2-Nitro-9H-fluorene,[O-][N+](=O)c1ccc2c3ccccc3Cc2c1,156,11338,http://msds.chem.ox.ac.uk/,academic website,2,156,157,1
+15316,2-Nitrofuran,[O-][N+](=O)c1ccco1,31,11372,http://msds.chem.ox.ac.uk/,academic website,2,30,31,1
+1548,"2,4-dinitrobenzoic acid",c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O,181,11387,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14536,Alfa Aesar,2,181,182,1
+8271,phenylglyoxylic acid,c1ccc(cc1)C(=O)C(=O)O,65,11421,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00648,Alfa Aesar,2,65,66,1
+4433,"4,4'-dimethylbiphenyl",Cc1ccc(cc1)c2ccc(cc2)C,120,11447,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25089,Alfa Aesar,2,120,121,1
+7912,naphthalene-2-carbonitrile,c1ccc2cc(ccc2c1)C#N,65,11450,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03704,Alfa Aesar,2,65,66,1
+3057,2-pyrrolidinone,C1CC(=O)NC1,24,11530,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15332,Alfa Aesar,2,23,24,1
+3353,"3,4-dimethylbenzoic acid",Cc1ccc(cc1C)C(=O)O,166,11576,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19260,Alfa Aesar,2,165,166,1
+12927,Dibenzyl Sulfoxide,[S+]([O-])(Cc1ccccc1)Cc1ccccc1,133,11618,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4509,2,133,134,1
+3891,3-ethoxybenzoic acid,CCOc1cccc(c1)C(=O)O,136,11628,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05721,Alfa Aesar,2,136,137,1
+6483,benzyl carbamate,c1ccc(cc1)COC(=O)N,87,11638,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11569,Alfa Aesar,2,87,88,1
+13753,phenyl_propyl_ether,CCCOc1ccccc1,-28,11655,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,-28,-27,1
+4108,3-methylglutaric acid,CC(CC(=O)O)CC(=O)O,86,11781,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24737,Alfa Aesar,2,86,87,1
+4094,3-methyladipic acid,CC(CCC(=O)O)CC(=O)O,100,11789,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21387,Alfa Aesar,2,100,101,1
+7282,heptanenitrile,CCCCCCC#N,-64,11866,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12326,Alfa Aesar,2,-64,-63,1
+8125,N-pentacosane,CCCCCCCCCCCCCCCCCCCCCCCCC,53,11900,http://www.alfa.com/en/GP100W.pgm?DSSTK=30880,Alfa Aesar,2,53,54,1
+8504,tetraphenylmethane,c1ccc(cc1)C(c2ccccc2)(c3ccccc3)c4ccccc4,283,11917,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14706,Alfa Aesar,2,282,283,1
+6856,diethyl terephthalate,CCOC(=O)c1ccc(cc1)C(=O)OCC,45,11972,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21401,Alfa Aesar,2,44,45,1
+18979,"pregnane, (5.beta.)-",CCC2CCC3C4CCC1CCCCC1(C)C4CCC23C,83.5,12029,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,83.5,84.5,1
+8477,tetracyanoethylene,C(#N)C(=C(C#N)C#N)C#N,198,12114,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13945,Alfa Aesar,2,198,199,1
+15925,Methylphosphonic dichloride,CP(Cl)(Cl)=O,35,12150,http://msds.chem.ox.ac.uk/,academic website,2,35,36,1
+2926,2-methylimidazole,Cc1[nH]ccn1,143,12225,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17063,Alfa Aesar,2,143,144,1
+7307,homophthalic anhydride,c1ccc2c(c1)CC(=O)OC2=O,142,12274,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15538,Alfa Aesar,2,142,143,1
+1834,"2,6-di-tert-butyl-p-benzoquinone",CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C,67,12336,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13091,Alfa Aesar,2,66,67,1
+1674,"2,5-diphenyl-1,3,4-oxadiazole",c1ccc(cc1)c2nnc(o2)c3ccccc3,140,12355,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02763,Alfa Aesar,2,139,140,1
+13417,"2,5-dimethyl-2,4-hexadiene",C/C(C)=CC=C(/C)C,13,12451,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,12,13,1
+1944,"2-amino-4,6-dimethylpyrimidine",Cc1cc(nc(n1)N)C,153,12480,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13674,Alfa Aesar,2,152,153,1
+7446,mesitylene-2-sulfonyl chloride,Cc1cc(c(c(c1)C)S(=O)(=O)Cl)C,55,12504,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11775,Alfa Aesar,2,55,56,1
+14276,"1,1,1,2-tetrachloropropane",CC(Cl)C(Cl)(Cl)Cl,-65,12579,http://www.questia.com/library/book/physical_properties_of_chemical_compounds_by_robert_rickert_dreisbach.jsp,Dreisbach R. R. Physical Properties of Chemical Compounds; Vol. III; American Chemical Society; Washington; 1961.,2,-65,-64,1
+3078,2-vinylnaphthalene,C=Cc1ccc2ccccc2c1,65,12675,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12470,Alfa Aesar,2,65,66,1
+8233,pentafluorophenylhydrazine,c1(c(c(c(c(c1F)F)F)F)F)NN,76,12681,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13302,Alfa Aesar,2,75,76,1
+14327,cyclododecanone,O=C1CCCCCCCCCCC1,60,12690,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,60,61,1
+8334,p-toluoyl chloride,Cc1ccc(cc1)C(=O)Cl,-2,12831,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15581,Alfa Aesar,2,-3,-2,1
+3025,2-phenylbenzothiazole,c1ccc(cc1)c2nc3ccccc3s2,114,12864,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02259,Alfa Aesar,2,114,115,1
+3045,2-picoline n-oxide,Cc1cccc[n+]1[O-],48,13013,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04488,Alfa Aesar,2,48,49,1
+2738,2-hydroxybenzothiazole,c1ccc2c(c1)nc(s2)O,138,13036,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16648,Alfa Aesar,2,138,139,1
+4921,4-chloro-3-nitrobenzonitrile,c1cc(c(cc1C#N)[N+](=O)[O-])Cl,100,13066,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12648,Alfa Aesar,2,99,100,1
+15176,"2,4-Dinitro-N-phenylaniline",[O-][N+](=O)c2ccc(Nc1ccccc1)c(c2)[N+]([O-])=O,160,13153,http://msds.chem.ox.ac.uk/,academic website,2,159,160,1
+4197,3-picoline n-oxide,Cc1ccc[n+](c1)[O-],38,13258,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12578,Alfa Aesar,2,38,39,1
+6147,6-methoxy-1-tetralone,COc1ccc2c(c1)CCCC2=O,79,13490,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15967,Alfa Aesar,2,78,79,1
+4536,4-acetylpyridine,CC(=O)c1ccncc1,15,13644,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12015,Alfa Aesar,2,15,16,1
+4427,"4,4'-dimethyl-2,2'-bipyridine",Cc1ccnc(c1)c2cc(ccn2)C,174,13699,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24936,Alfa Aesar,2,174,175,1
+6563,bis(pentabromophenyl) ether,c1(c(c(c(c(c1Br)Br)Br)Br)Br)Oc2c(c(c(c(c2Br)Br)Br)Br)Br,306,13764,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04656,Alfa Aesar,2,305,306,1
+4931,4-chloro-3-sulfamoylbenzoic acid,c1cc(c(cc1C(=O)O)S(=O)(=O)N)Cl,258,13909,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24057,Alfa Aesar,2,257,258,1
+9014,zolimidine,CS(=O)(=O)c1ccc(cc1)c3cn2ccccc2n3,242,13985,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1460,2,242,243,1
+2092,"2-bromo-1,4-dichlorobenzene",c1cc(c(cc1Cl)Br)Cl,34,14309,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12056,Alfa Aesar,2,34,35,1
+7363,isonicotinamide,c1cnccc1C(=O)N,157,14346,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18190,Alfa Aesar,2,156,157,1
+5168,4-fluorophenyl isothiocyanate,c1cc(ccc1N=C=S)F,26,14507,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15561,Alfa Aesar,2,26,27,1
+14295,mono-methyl_terephthalate,COC(=O)c1ccc(cc1)C(=O)O,221,14760,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,221,222,1
+6979,diphenylphosphinic acid,c1ccc(cc1)P(=O)(c2ccccc2)O,195,14810,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11563,Alfa Aesar,2,194,195,1
+16406,Amiloride,Clc1nc(C(=O)N=C(/N)N)c(N)nc1N,240,15403,http://www.drugbank.ca/drugs/DB00594,DrugBank,2,240,241,1
+1799,"2',6'-dimethoxyacetophenone",CC(=O)c1c(cccc1OC)OC,70,15435,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16733,Alfa Aesar,2,69,70,1
+5805,5-bromovaleric acid,C(CCBr)CC(=O)O,40,15526,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11765,Alfa Aesar,2,39,40,1
+4988,4-chlorophenyl isothiocyanate,c1cc(ccc1N=C=S)Cl,45,15622,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12693,Alfa Aesar,2,45,46,1
+1261,"2,3-dichloropyridine",c1cc(c(nc1)Cl)Cl,67,16094,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12241,Alfa Aesar,2,66,67,1
+14192,2-chlorophenylacetic_acid,Clc1ccccc1CC(=O)O,95,16208,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,95,96,1
+3438,"3,5-dichloropyridine",c1c(cncc1Cl)Cl,65,16237,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03380,Alfa Aesar,2,65,66,1
+375,1-acetylimidazole,CC(=O)n1ccnc1,101,16257,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00137,Alfa Aesar,2,101,102,1
+5855,5-chloro-2-nitrobenzoic acid,c1cc(c(cc1Cl)C(=O)O)[N+](=O)[O-],138,16358,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12493,Alfa Aesar,2,138,139,1
+7201,ethyl picolinate,CCOC(=O)c1ccccn1,2,16377,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13973,Alfa Aesar,2,1,2,1
+3395,"3,5-dibromo-4-hydroxybenzaldehyde",c1c(cc(c(c1Br)O)Br)C=O,181,17097,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12780,Alfa Aesar,2,181,182,1
+5211,4-hydroxy-3-nitrobenzaldehyde,c1cc(c(cc1C=O)[N+](=O)[O-])O,142,17162,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17972,Alfa Aesar,2,141,142,1
+6498,benzyl thiocyanate,c1ccc(cc1)CSC#N,42,17163,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23902,Alfa Aesar,2,42,43,1
+7692,methyl phenyl sulfone,CS(=O)(=O)c1ccccc1,87,17347,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11727,Alfa Aesar,2,86,87,1
+2678,2-furoic acid hydrazide,c1cc(oc1)C(=O)NN,79,17687,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13630,Alfa Aesar,2,79,80,1
+752,"1,12-dibromododecane",C(CCCCCCBr)CCCCCBr,40,17720,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21254,Alfa Aesar,2,40,41,1
+15990,N-Ethyl-4-nitroaniline,CCNc1ccc(cc1)[N+]([O-])=O,96,18227,http://msds.chem.ox.ac.uk/,academic website,2,96,97,1
+455,"1,4-phenylene diisothiocyanate",c1cc(ccc1N=C=S)N=C=S,131,18799,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09756,Alfa Aesar,2,131,132,1
+1831,"2,6-di-tert-butyl-4-ethylphenol",CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C,43,18924,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08683,Alfa Aesar,2,43,44,1
+8160,N-tetracontane,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,81,18983,http://www.alfa.com/en/GP100W.pgm?DSSTK=11274,Alfa Aesar,2,81,82,1
+6087,6-bromohexanoic acid,C(CCC(=O)O)CCBr,34,19037,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15761,Alfa Aesar,2,34,35,1
+8524,"thiophene-2,5-dicarboxylic acid",c1cc(sc1C(=O)O)C(=O)O,358,19099,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10293,Alfa Aesar,2,358,359,1
+5182,4-formylmorpholine,C1COCCN1C=O,22,19231,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23315,Alfa Aesar,2,21,22,1
+14440,"4,4'-dimethyldiphenylmethane",Cc1ccc(cc1)Cc2ccc(C)cc2,29,19816,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,28,29,1
+15385,3-Methyl-2-nitrobenzoic acid,O=[N+]([O-])c1c(C)cccc1C(=O)O,221,20277,http://msds.chem.ox.ac.uk/,academic website,2,221,222,1
+7766,N-(3-bromopropyl)phthalimide,c1ccc2c(c1)C(=O)N(C2=O)CCCBr,74,20311,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15587,Alfa Aesar,2,74,75,1
+14309,heptylcyclohexane,CCCCCCCC1CCCCC1,-31,20521,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-31,-30,1
+8527,thiophene-2-carboxamide,c1cc(sc1)C(=O)N,181,20732,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15219,Alfa Aesar,2,181,182,1
+15922,Methylene bis(thiocyanate),N#CSCSC#N,106,21349,http://msds.chem.ox.ac.uk/,academic website,2,105,106,1
+5468,4-nitrobenzenesulfonamide,c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N,180,21360,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18101,Alfa Aesar,2,179,180,1
+4274,4-(aminomethyl)piperidine,C1CNCCC1CN,24,21997,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11577,Alfa Aesar,2,24,25,1
+2211,2-bromobenzoyl chloride,c1ccc(c(c1)C(=O)Cl)Br,10,22012,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14520,Alfa Aesar,2,10,11,1
+15124,"2,2-Dibromo-2-cyanoacetamide",BrC(Br)(C#N)C(N)=O,123.5,23422,http://msds.chem.ox.ac.uk/,academic website,2,123.5,124.5,1
+6608,camphorquinone,CC1(C2CCC1(C(=O)C2=O)C)C,200,23544,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14967,Alfa Aesar,2,199,200,1
+14464,tridecanal,CCCCCCCCCCCCC=O,15,23643,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,14,15,1
+6782,dibenzo-18-crown-6,c1ccc2c(c1)OCCOCCOc3ccccc3OCCOCCO2,162,24722,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13133,Alfa Aesar,2,162,163,1
+5526,4-n-pentylphenol,CCCCCc1ccc(cc1)O,24,25119,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11514,Alfa Aesar,2,23,24,1
+1747,"2,6-dichlorobenzyl alcohol",c1cc(c(c(c1)Cl)CO)Cl,97,25276,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12196,Alfa Aesar,2,97,98,1
+7335,indole-5-carbonitrile,c1cc2c(cc[nH]2)cc1C#N,106,25604,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21810,Alfa Aesar,2,106,107,1
+8994,thenaldine,CN1CCC(CC1)N(Cc2cccs2)c3ccccc3,95,25957,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1440,2,95,96,1
+7705,methyl tetradecanoate,CCCCCCCCCCCCCC(=O)OC,18,29024,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10257,Alfa Aesar,2,18,19,1
+1365,"2,4,6-tribromotoluene",Cc1c(cc(cc1Br)Br)Br,69,31264,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01149,Alfa Aesar,2,69,70,1
+14426,m-bromophenylacetonitrile,Brc1cc(CC#N)ccc1,28,33137,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,27,28,1
+8998,torsemide,CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2,163,38123,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1444,2,163,164,1
+4365,4'-(trifluoromethyl)biphenyl-2-carboxylic acid,c1ccc(c(c1)c2ccc(cc2)C(F)(F)F)C(=O)O,169,49895,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25099,Alfa Aesar,2,169,170,1
+875,(phenylthio)acetic acid,c1ccc(cc1)SCC(=O)O,64,53706,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22280,Alfa Aesar,2,64,65,1
+2806,2-mercaptopropionic acid,CC(C(=O)O)S,11,56121,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10257,Alfa Aesar,2,11,12,1
+539,"1,4,8,11-tetraazacyclotetradecane",C1CNCCNCCCNCCNC1,186,58489,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11516,Alfa Aesar,2,185,186,1
+1327,"2,3-diphenyl-2-cyclopropen-1-one",c1ccc(cc1)c2c(c2=O)c3ccccc3,120,58568,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21954,Alfa Aesar,2,119,120,1
+6419,benzenesulfonyl hydrazide,c1ccc(cc1)S(=O)(=O)NN,103,59146,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23971,Alfa Aesar,2,102,103,1
+6975,diphenylcarbamyl chloride,c1ccc(cc1)N(c2ccccc2)C(=O)Cl,84,59164,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23116,Alfa Aesar,2,83,84,1
+5497,4-nitrophenyl isocyanate,c1cc(ccc1N=C=O)[N+](=O)[O-],58,59403,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11194,Alfa Aesar,2,57,58,1
+5187,4-hydroxy-1-methylpiperidine,CN1CCC(CC1)O,28,59438,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06415,Alfa Aesar,2,28,29,1
+14563,m-chlorobenzophenone,O=C(c1cc(Cl)ccc1)c2ccccc2,82,59487,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,82,83,1
+1584,"2,5-dibromo-p-xylene",Cc1cc(c(cc1Br)C)Br,73,59562,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01776,Alfa Aesar,2,73,74,1
+8210,o-xylylene dibromide,c1ccc(c(c1)CBr)CBr,94,60032,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17241,Alfa Aesar,2,94,95,1
+7835,"N,N-dibenzylaniline",c1ccc(cc1)CN(Cc2ccccc2)c3ccccc3,70,60047,http://www.alfa.com/en/GP100W.pgm?DSSTK=H32091,Alfa Aesar,2,69,70,1
+14044,5-chloro-o-anisidine,COc1ccc(Cl)cc1N,83,60129,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,82,83,1
+14409,4-chlorobenzenesulfonamide,O=S(N)(=O)c1ccc(Cl)cc1,145,60188,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,145,146,1
+884,(benzylthio)acetic acid,c1ccc(cc1)CSCC(=O)O,62,60259,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18698,Alfa Aesar,2,61,62,1
+7028,ethoxymethylenemalononitrile,CCOC=C(C#N)C#N,65,60497,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14412,Alfa Aesar,2,65,66,1
+6320,acetone oxime,CC(=NO)C,62,60524,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10802,Alfa Aesar,2,61,62,1
+444,"1,5-difluoro-2,4-dinitrobenzene",c1c(c(cc(c1[N+](=O)[O-])F)F)[N+](=O)[O-],74,60919,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21615,Alfa Aesar,2,73,74,1
+4343,4-(trifluoromethoxy)benzoic acid,c1cc(ccc1C(=O)O)OC(F)(F)F,153,60933,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13621,Alfa Aesar,2,152,153,1
+3190,3-(trifluoromethyl)phenylacetic acid,c1cc(cc(c1)C(F)(F)F)CC(=O)O,78,61014,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10960,Alfa Aesar,2,77,78,1
+5156,4-fluorobenzoyl chloride,c1cc(ccc1C(=O)Cl)F,10,61196,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12946,Alfa Aesar,2,9,10,1
+5112,4-fluoro-2-nitrotoluene,Cc1ccc(cc1[N+](=O)[O-])F,26,61280,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24677,Alfa Aesar,2,26,27,1
+1178,"2,3,4,5,6-pentamethylbenzyl chloride",Cc1c(c(c(c(c1C)C)CCl)C)C,83,61399,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00555,Alfa Aesar,2,82,83,1
+1118,"2,2'-bithiophene",c1cc(sc1)c2cccs2,32,61428,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12335,Alfa Aesar,2,32,33,1
+13554,2-aminobenzaldehyde,O=Cc1ccccc1N,38,61553,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,38,39,1
+745,"1,1'-carbonyldiimidazole",c1cn(cn1)C(=O)n2ccnc2,118,61561,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14688,Alfa Aesar,2,118,119,1
+7878,"N,N'-diphenylbenzidine",c1ccc(cc1)Nc2ccc(cc2)c3ccc(cc3)Nc4ccccc4,248,61577,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13802,Alfa Aesar,2,247,248,1
+6060,6-aminobenzothiazole,c1cc2c(cc1N)scn2,88,61585,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12601,Alfa Aesar,2,87,88,1
+4803,4-bromobenzyl bromide,c1cc(ccc1CBr)Br,62,61802,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10892,Alfa Aesar,2,62,63,1
+2253,2-butynoic acid,CC#CC(=O)O,77,61810,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15542,Alfa Aesar,2,77,78,1
+8179,o-cresolphthalein,Cc1cc(ccc1O)C2(c3ccccc3C(=O)O2)c4ccc(c(c4)C)O,224,62217,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12899,Alfa Aesar,2,223,224,1
+6933,di-n-butyl sulfone,CCCCS(=O)(=O)CCCC,44,62236,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22035,Alfa Aesar,2,44,45,1
+5196,4-hydroxy-2-methylquinoline,Cc1cc(c2ccccc2n1)O,235,62307,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14587,Alfa Aesar,2,234,235,1
+5506,4-nitrophthalic acid,c1cc(c(cc1[N+](=O)[O-])C(=O)O)C(=O)O,163,62338,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10368,Alfa Aesar,2,162,163,1
+4626,4-benzylbiphenyl,c1ccc(cc1)Cc2ccc(cc2)c3ccccc3,86,62389,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15392,Alfa Aesar,2,85,86,1
+3834,3-chlorobenzamide,c1cc(cc(c1)Cl)C(=O)N,135,62467,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11389,Alfa Aesar,2,135,136,1
+2142,2-bromo-4'-methylacetophenone,Cc1ccc(cc1)C(=O)CBr,52,62483,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25217,Alfa Aesar,2,51,52,1
+6801,dibenzyl sulfone,c1ccc(cc1)CS(=O)(=O)Cc2ccccc2,151,62493,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04108,Alfa Aesar,2,151,152,1
+501,"1,4-dibenzyloxybenzene",c1ccc(cc1)COc2ccc(cc2)OCc3ccccc3,127,62525,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24942,Alfa Aesar,2,127,128,1
+8257,phenyl carbamate,c1ccc(cc1)OC(=O)N,151,62532,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00944,Alfa Aesar,2,150,151,1
+507,"1,4-diacetoxybutane",CC(=O)OCCCCOC(=O)C,13,62618,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16978,Alfa Aesar,2,12,13,1
+8503,tetraphenylethylene,c1ccc(cc1)C(=C(c2ccccc2)c3ccccc3)c4ccccc4,224,62645,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00222,Alfa Aesar,2,224,225,1
+28453,phenylpropynoic acid,O=C(C#Cc1ccccc1)O,136,62682,http://www.alfa.com/content/msds/USA/A15163.pdf,Alfa Aesar,2,136,137,1
+1165,"2,3,4,5,6-pentafluorobenzamide",c1(c(c(c(c(c1F)F)F)F)F)C(=O)N,148,62751,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18397,Alfa Aesar,2,147,148,1
+6774,di-2-thienyl ketone,c1cc(sc1)C(=O)c2cccs2,89,62914,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12062,Alfa Aesar,2,89,90,1
+4350,4'-(trifluoromethyl)acetophenone,CC(=O)c1ccc(cc1)C(F)(F)F,32,62931,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15529,Alfa Aesar,2,31,32,1
+1067,2-(trifluoromethyl)benzophenone,c1ccc(cc1)C(=O)c2ccccc2C(F)(F)F,60,62963,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20221,Alfa Aesar,2,60,61,1
+2846,2-methoxyhydroquinone,COc1cc(ccc1O)O,89,63180,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12847,Alfa Aesar,2,89,90,1
+14283,"2,4-dimethoxyacetophenone",COc1cc(ccc1C(C)=O)OC,41,63208,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,40,41,1
+564,"1,3-dimethyluracil",Cn1ccc(=O)n(c1=O)C,121,63310,http://www.alfa.com/en/GP100W.pgm?DSSTK=L19664,Alfa Aesar,2,120,121,1
+2694,2-hydroxy-3-methoxybenzoic acid,COc1cccc(c1O)C(=O)O,152,63328,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01658,Alfa Aesar,2,151,152,1
+6241,7-methylindole,Cc1cccc2c1[nH]cc2,84,63459,http://www.alfa.com/en/GP100W.pgm?DSSTK=L17521,Alfa Aesar,2,84,85,1
+5411,4-methylphenoxyacetic acid,Cc1ccc(cc1)OCC(=O)O,140,63512,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13230,Alfa Aesar,2,140,141,1
+7147,ethyl 5-nitro-2-furoate,CCOC(=O)c1ccc(o1)[N+](=O)[O-],100,63522,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24861,Alfa Aesar,2,100,101,1
+6493,benzyl phenyl ether,c1ccc(cc1)COc2ccccc2,39,63533,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22539,Alfa Aesar,2,39,40,1
+15509,"5,6-Diphenyl-3-(pyridin-2-yl)-1,2,4-triazine",c1cc(ccc1)c2nnc(nc2c3ccccc3)c4ccccn4,191,63757,http://msds.chem.ox.ac.uk/,academic website,2,191,192,1
+5717,5-aminoisoquinoline,c1cc2cnccc2c(c1)N,129,63931,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01223,Alfa Aesar,2,128,129,1
+5473,4-nitrobenzophenone,c1ccc(cc1)C(=O)c2ccc(cc2)[N+](=O)[O-],137,64003,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20405,Alfa Aesar,2,137,138,1
+1109,"2,2':6',2''-terpyridine",c1ccnc(c1)c2cccc(n2)c3ccccn3,91,64012,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17750,Alfa Aesar,2,90,91,1
+13805,"2,5-dihydroxybenzaldehyde",O=Cc1cc(O)ccc1O,98,64111,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,98,99,1
+894,(4-bromobutoxy)benzene,c1ccc(cc1)OCCCCBr,42,64147,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14956,Alfa Aesar,2,41,42,1
+14281,"2,5-dimethoxyacetophenone",COc1ccc(cc1C(C)=O)OC,20,64152,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,19,20,1
+14989,1-{[2-(4-Ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene,CCOc1ccc(cc1)C(C)(C)COCc3cc(Oc2ccccc2)ccc3,36,64377,http://msds.chem.ox.ac.uk/,academic website,2,36,37,1
+14380,o-bromobenzyl alcohol,OCc1ccccc1Br,81,65682,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,80,81,1
+23713,"propanoic acid, 2-(2-chlorophenoxy)-",Clc1ccccc1OC(C)C(=O)O,114,65694,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,113,114,1
+3650,3-benzoylpropionic acid,c1ccc(cc1)C(=O)CCC(=O)O,117,65703,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16636,Alfa Aesar,2,117,118,1
+2522,2-cyanobenzamide,c1ccc(c(c1)C#N)C(=O)N,173,65715,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21596,Alfa Aesar,2,172,173,1
+7921,N-benzylbenzamide,c1ccc(cc1)CNC(=O)c2ccccc2,106,66512,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12204,Alfa Aesar,2,105,106,1
+1495,"2,4-difluorobenzoic acid",c1cc(c(cc1F)F)C(=O)O,188,66716,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13403,Alfa Aesar,2,188,189,1
+2503,2-chloropyrimidine,c1cnc(nc1)Cl,66,66996,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15394,Alfa Aesar,2,66,67,1
+8027,N-cyclohexylaniline,c1ccc(cc1)NC2CCCCC2,15,67145,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12409,Alfa Aesar,2,15,16,1
+4353,4-(trifluoromethyl)benzamide,c1cc(ccc1C(=O)N)C(F)(F)F,184,67257,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12746,Alfa Aesar,2,184,185,1
+1781,"2,6-difluorobenzonitrile",c1cc(c(c(c1)F)C#N)F,30,67268,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10454,Alfa Aesar,2,30,31,1
+5932,"5-hydroxy-3,4-dimethoxybenzoic acid",COc1cc(cc(c1OC)O)C(=O)O,196,67282,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05708,Alfa Aesar,2,195,196,1
+7302,hexanoic anhydride,CCCCCC(=O)OC(=O)CCCCC,-40,67479,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23756,Alfa Aesar,2,-41,-40,1
+4620,4-benzoylbiphenyl,c1ccc(cc1)c2ccc(cc2)C(=O)c3ccccc3,101,67593,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15573,Alfa Aesar,2,100,101,1
+2949,2-naphthoyl chloride,c1ccc2cc(ccc2c1)C(=O)Cl,50,67790,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14046,Alfa Aesar,2,50,51,1
+5352,4-methoxyphenyl isothiocyanate,COc1ccc(cc1)N=C=S,19,67835,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15331,Alfa Aesar,2,18,19,1
+6358,allylmalonic acid,C=CCC(C(=O)O)C(=O)O,104,68265,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17443,Alfa Aesar,2,104,105,1
+2088,2-biphenylmethanol,c1ccc(cc1)c2ccccc2CO,49,68709,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07094,Alfa Aesar,2,49,50,1
+4307,4-(hydroxymethyl)benzoic acid,c1cc(ccc1CO)C(=O)O,181,68837,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22183,Alfa Aesar,2,181,182,1
+14693,"1,3-dichloro-5-iodobenzene",Ic1cc(Cl)cc(Cl)c1,56,68896,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,56,57,1
+5262,4-iodobenzonitrile,c1cc(ccc1C#N)I,126,68939,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25104,Alfa Aesar,2,125,126,1
+6528,biphenyl-4-carboxaldehyde,c1ccc(cc1)c2ccc(cc2)C=O,59,69150,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15839,Alfa Aesar,2,59,60,1
+4154,3-nitrophenyl isocyanate,c1cc(cc(c1)[N+](=O)[O-])N=C=O,52,69290,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16920,Alfa Aesar,2,51,52,1
+8678,triphenylmethyl mercaptan,c1ccc(cc1)C(c2ccccc2)(c3ccccc3)S,106,69703,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14888,Alfa Aesar,2,105,106,1
+2010,2-amino-5-nitropyridine,c1cc(ncc1[N+](=O)[O-])N,188,70280,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11352,Alfa Aesar,2,187,188,1
+8382,quinoline-4-carboxaldehyde,c1ccc2c(c1)c(ccn2)C=O,50,70450,http://www.alfa.com/en/GP100W.pgm?DSSTK=L20203,Alfa Aesar,2,50,51,1
+5207,4-hydroxy-3-methoxybenzonitrile,COc1cc(ccc1O)C#N,87,70511,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18056,Alfa Aesar,2,86,87,1
+8301,piperonylonitrile,c1cc2c(cc1C#N)OCO2,93,70512,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13012,Alfa Aesar,2,93,94,1
+1117,"2,2-bis(hydroxymethyl)propionic acid",CC(CO)(CO)C(=O)O,189,70865,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14014,Alfa Aesar,2,189,190,1
+27524,2-methoxy-1-naphthaldehyde,O=Cc1c2c(ccc1OC)cccc2,84,71672,http://www.alfa.com/content/msds/USA/B20483.pdf,Alfa Aesar,2,83,84,1
+16075,Phenyl vinyl sulfone,O=S(=O)(C=C)c1ccccc1,68,71964,http://msds.chem.ox.ac.uk/,academic website,2,68,69,1
+1509,"2',4'-dihydroxypropiophenone",CCC(=O)c1ccc(cc1O)O,100,72148,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23414,Alfa Aesar,2,99,100,1
+2452,2-chlorobenzhydrazide,c1ccc(c(c1)C(=O)NN)Cl,118,72174,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11361,Alfa Aesar,2,118,119,1
+1989,2-amino-5-chlorobenzonitrile,c1cc(c(cc1Cl)C#N)N,96,72274,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22690,Alfa Aesar,2,96,97,1
+8621,triethyl methanetricarboxylate,CCOC(=O)C(C(=O)OCC)C(=O)OCC,28,72680,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08356,Alfa Aesar,2,28,29,1
+27594,"2,6-dichlorophenylacetic acid",Clc1cccc(Cl)c1CC(=O)O,159,73131,http://www.alfa.com/content/msds/USA/B21354.pdf,Alfa Aesar,2,159,160,1
+610,"1,3-bis(diphenylphosphino)propane",c1ccc(cc1)P(CCCP(c2ccccc2)c3ccccc3)c4ccccc4,61,73276,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12931,Alfa Aesar,2,60,61,1
+521,"1,4-bis(3-aminopropyl)piperazine",C1CN(CCN1CCCN)CCCN,14,73658,http://www.alfa.com/en/GP100W.pgm?DSSTK=L12508,Alfa Aesar,2,14,15,1
+15498,4-Nitrophenyl carbonochloridate,O=C(Cl)Oc1ccc(cc1)[N+]([O-])=O,78,74123,http://msds.chem.ox.ac.uk/,academic website,2,78,79,1
+3699,3-bromo-4-methylaniline,Cc1ccc(cc1Br)N,27,74169,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24670,Alfa Aesar,2,26,27,1
+1120,"2,2'-dibromobiphenyl",c1ccc(c(c1)c2ccccc2Br)Br,80,74932,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17632,Alfa Aesar,2,80,81,1
+4522,4'-acetoxyacetophenone,CC(=O)c1ccc(cc1)OC(=O)C,53,74935,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22284,Alfa Aesar,2,53,54,1
+6446,benzo-15-crown-5,c1ccc2c(c1)OCCOCCOCCOCCO2,80,75956,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16011,Alfa Aesar,2,79,80,1
+6113,6-chloroindole,c1cc(cc2c1cc[nH]2)Cl,89,78578,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23650,Alfa Aesar,2,89,90,1
+14560,"1-bromo-2,4-dimethoxybenzene",COc1cc(ccc1Br)OC,26,78722,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,25,26,1
+24364,"trans-p-menth-6-ene-2,8-diol",OC(C)(C)C1CC=C(C)C(O)C1,131,82589,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,130,131,1
+5434,4-n-decylaniline,CCCCCCCCCCc1ccc(cc1)N,24,83338,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08620,Alfa Aesar,2,24,25,1
+14382,4-chloro-2-methoxybenzoic_acid,OC(=O)c1ccc(Cl)cc1OC,146,84565,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,146,147,1
+2746,2-hydroxyoctanoic acid,CCCCCCC(C(=O)O)O,69,84994,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02314,Alfa Aesar,2,69,70,1
+3027,2-phenylcyclohexanone,c1ccc(cc1)C2CCCCC2=O,58,86285,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17340,Alfa Aesar,2,57,58,1
+5260,4-iodobenzaldehyde,c1cc(ccc1C=O)I,77,87265,http://www.alfa.com/en/GP100W.pgm?DSSTK=L17448,Alfa Aesar,2,77,78,1
+27527,"2-Methyl-3,5-dinitrobenzoic acid",CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O,206,89258,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),2,205,206,1
+3458,"3,5-difluorobenzoic acid",c1c(cc(cc1F)F)C(=O)O,121,91500,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17033,Alfa Aesar,2,121,122,1
+7949,N-benzyloxycarbonyl-l-proline,c1ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)O,76,92134,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21672,Alfa Aesar,2,76,77,1
+24620,"1,3-propanediol, 2-nitro-1-phenyl-, diacetate (e",[O-][N+](=O)C(COC(C)=O)C(OC(C)=O)c1ccccc1,71,96000,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,70,71,1
+4198,3-piperidinemethanol,C1CC(CNC1)CO,60,96573,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04264,Alfa Aesar,2,60,61,1
+13276,5-methyl-1-hexyne,CC(C)CCC#C,-124,121154,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-125,-124,1
+5528,4-n-propylbenzoic acid,CCCc1ccc(cc1)C(=O)O,142,121262,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14538,Alfa Aesar,2,142,143,1
+5982,5-methylbenzofuroxan,Cc1ccc2c(c1)no[n+]2[O-],97,123905,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15124,Alfa Aesar,2,96,97,1
+24799,d-galacturonic acid,OC(C(O)C(O)C(O)C=O)C(=O)O,166,134737,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,165,166,1
+5269,4-iodophenetole,CCOc1ccc(cc1)I,28,191427,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21644,Alfa Aesar,2,28,29,1
+13957,4-chlorobenzyl_cyanide,Clc1ccc(CC#N)cc1,31,211145,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,30,31,1
+8337,p-tolylacetic acid,Cc1ccc(cc1)CC(=O)O,92,217532,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15129,Alfa Aesar,2,92,93,1
+5959,5-methoxybenzofuroxan,COc1ccc2c(c1)no[n+]2[O-],117,284177,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13822,Alfa Aesar,2,117,118,1
+8705,tropinone,CN1[C@@H]2CC[C@H]1CC(=O)C2,42,393722,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02011,Alfa Aesar,2,42,43,1
+12460,"17-(1,5-dimethylhexyl)-10,13-dimethylperhydrocyclopenta[a]phenanthrene-3,5,6-triol",OC1CCC2(C)C3CCC4(C)C(CCC4C(C)CCCC(C)C)C3CC(O)C2(O)C1,237,467749,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4042,2,237,238,1
+14335,p-chlorocinnamic acid,Clc1ccc(/C=C/C(=O)O)cc1,248,553383,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,248,249,1
+8580,trans-4-methoxycinnamic acid,COc1ccc(cc1)/C=C/C(=O)O,173,609479,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13870,Alfa Aesar,2,173,174,1
+5552,4-phenyl-3-thiosemicarbazide,c1ccc(cc1)NC(=S)NN,138,638258,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15349,Alfa Aesar,2,138,139,1
+14595,4-bromocinnamic_acid,Brc1ccc(/C=C/C(=O)O)cc1,262,644222,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,262,263,1
+8397,rhodanine,C1C(=O)NC(=S)S1,169,1013337,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18293,Alfa Aesar,2,169,170,1
+14830,(6E)-N-(4-Hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide,Oc1ccc(cc1OC)CNC(=O)CCCC/C=C/C(C)C,66,1265957,http://msds.chem.ox.ac.uk/,academic website,2,65,66,1
+15335,"2-Thioxodihydropyrimidine-4,6(1H,5H)-dione",O=C1CC(=O)NC(=S)N1,234,2005830,http://msds.chem.ox.ac.uk/,academic website,2,234,235,1
+2810,2-mercaptothiazoline,C1CSC(=S)N1,105,2005898,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04924,Alfa Aesar,2,105,106,1
+12152,Valodex,O(CCN(C)C)c1ccc(cc1)C(c1ccccc1)=C(CC)c1ccccc1,96,2015313,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-3734,2,96,97,1
+7847,"N,N'-diethylthiourea",CCNC(=S)NCC,77,2016737,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17143,Alfa Aesar,2,77,78,1
+12012,"5,10,13-trimethyltetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one",O=C1CCC2C3CCC4(C)CC5(OCCO5)CCC4(C)C3CCC12C,158,2029531,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-3594,2,158,159,1
+11996,"7,17-dioxoandrostan-3-yl acetate",O=C1CC2CC(OC(=O)C)CCC2(C)C2CCC3(C)C(=O)CCC3C12,164,2029571,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-3578,2,164,165,1
+6771,D-galactose,C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O,166,2301265,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12813,Alfa Aesar,2,166,167,1
+5480,4-nitrocatechol,c1cc(c(cc1[N+](=O)[O-])O)O,176,2745027,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12122,Alfa Aesar,2,175,176,1
+4212,3-vinylbenzoic acid,C=Cc1cccc(c1)C(=O)O,95,3637837,http://www.alfa.com/en/GP100W.pgm?DSSTK=H32556,Alfa Aesar,2,95,96,1
+8573,trans-3-hexenoic acid,CC/C=C/CC(=O)O,11,4445835,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13428,Alfa Aesar,2,11,12,1
+937,2-(2-hydroxyphenyl)benzothiazole,c1ccc(c(c1)c2nc3ccccc3s2)O,132,10181821,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19346,Alfa Aesar,2,131,132,1
+15774,D-Ribitol,O[C@@H](CO)[C@H](O)[C@H](O)CO,102,10254628,http://msds.chem.ox.ac.uk/,academic website,2,102,103,1
+5555,4-phenylazophenol,c1ccc(cc1)/N=N/c2ccc(cc2)O,154,10296254,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25198,Alfa Aesar,2,154,155,1
+2903,2'-methylacetanilide,Cc1ccccc1NC(=O)C,111,10298354,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13235,Alfa Aesar,2,110,111,1
+15317,2-Nitro-N-phenylacetamide,O=C(Nc1ccccc1)C[N+]([O-])=O,93,11279086,http://msds.chem.ox.ac.uk/,academic website,2,93,94,1
+6931,di-n-butyl sebacate,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,-11,13837584,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18231,Alfa Aesar,2,-11,-10,1
+13548,"2,3-dimethylaniline",Cc1cccc(N)c1C,2,13840647,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,2,3,1
+6678,coumarin,c1ccc2c(c1)ccc(=O)o2,70,13848793,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15336,Alfa Aesar,2,70,71,1
+2479,2-chloro-m-xylene,Cc1cccc(c1Cl)C,-36,13875381,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17867,Alfa Aesar,2,-36,-35,1
+4667,"4-bromo-1,2-dichlorobenzene",c1cc(c(cc1Br)Cl)Cl,24,13881395,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10314,Alfa Aesar,2,24,25,1
+15520,5-Isopropyl-2-methylphenol,Cc1ccc(cc1O)C(C)C,2,21105867,http://msds.chem.ox.ac.uk/,academic website,2,1,2,1
+5287,4-isopropylbenzyl alcohol,CC(C)c1ccc(cc1)CO,27,21105932,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12172,Alfa Aesar,2,27,28,1
+15213,2-[(4-Hydroxyphenyl)diazenyl]benzoic acid,Oc2ccc(N=Nc1ccccc1C(=O)O)cc2,205,21106123,http://msds.chem.ox.ac.uk/,academic website,2,205,206,1
+579,"1,3-dichloroacetone",C(C(=O)CCl)Cl,44,21106513,http://www.alfa.com/en/GP100W.pgm?DSSTK=22302,Alfa Aesar,2,44,45,1
+7825,"N,N,N',N'-tetramethyl-p-phenylenediamine",CN(C)c1ccc(cc1)N(C)C,50,21106585,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00559,Alfa Aesar,2,50,51,1
+7687,methyl n-methylanthranilate,CNc1ccccc1C(=O)OC,18,21108245,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20233,Alfa Aesar,2,18,19,1
+4054,3'-methoxyacetophenone,CC(=O)c1cccc(c1)OC,-7,21111758,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15604,Alfa Aesar,2,-8,-7,1
+13827,4-methyl_benzyl_chloride,Cc1ccc(CCl)cc1,4,21111850,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,4,5,1
+14043,4-chloro-o-anisidine,Nc1ccc(Cl)cc1OC,51,21159424,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,51,52,1
+4659,4-benzylphenol,c1ccc(cc1)Cc2ccc(cc2)O,83,21159439,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22538,Alfa Aesar,2,83,84,1
+14443,"methyl_3,5-dimethoxybenzoate",COc1cc(cc(OC)c1)C(=O)OC,43,21159597,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,42,43,1
+8137,N-phenylglycine ethyl ester,CCOC(=O)CNc1ccccc1,57,21159611,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22282,Alfa Aesar,2,57,58,1
+317,"1-bromo-2,4-dichlorobenzene",c1cc(c(cc1Cl)Cl)Br,27,21170125,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12298,Alfa Aesar,2,26,27,1
+4174,3-phenoxyaniline,c1ccc(cc1)Oc2cccc(c2)N,36,21170956,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17495,Alfa Aesar,2,36,37,1
+1164,"2,3,4,5,6-pentafluoroanisole",COc1c(c(c(c(c1F)F)F)F)F,-38,21171396,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23928,Alfa Aesar,2,-38,-37,1
+16000,Nicotinonitrile,N#Cc1cccnc1,50,78,http://msds.chem.ox.ac.uk/,academic website,3,50,51,1
+27680,4-hydroxybenzaldehyde,O=Cc1ccc(O)cc1,118,123,http://www.alfa.com/content/msds/USA/A13580.pdf,Alfa Aesar,3,117,118,1
+6319,acetone,CC(=O)C,-94,175,http://www.alfa.com/en/GP100W.pgm?DSSTK=32451,Alfa Aesar,3,-95,-94,1
+85,1-octanol,CCCCCCCCO,-16,932,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15977,Alfa Aesar,3,-16,-15,1
+8421,spermine,C(CCNCCCN)CNCCCN,29,1072,http://www.alfa.com/en/GP100W.pgm?DSSTK=L19562,Alfa Aesar,3,28,29,1
+754,"1,10-phenanthroline, anhydrous",c1cc2ccc3cccnc3c2nc1,118,1278,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13163,Alfa Aesar,3,117,118,1
+16594,Alprenolol,CC(C)NCC(O)COc1ccccc1CC=C,108,2035,http://www.drugbank.ca/drugs/DB00866,DrugBank,3,108,109,1
+16611,Baclofen,Clc1ccc(cc1)C(CN)CC(=O)O,207,2197,http://www.drugbank.ca/drugs/DB00181,DrugBank,3,207,208,1
+8780,bufexamac,CCCCOc1ccc(CC(=O)NO)cc1,153,2372,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1226,3,153,154,1
+8791,celiprolol,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O,110,2563,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1237,3,110,111,1
+16031,"O,O-Diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate",Clc1cc(Cl)c(Cl)nc1OP(=S)(OCC)OCC,42.5,2629,http://msds.chem.ox.ac.uk/,academic website,3,41.5,42.5,1
+8827,gemfibrozil,Cc1ccc(C)c(OCCCC(C)(C)C(O)=O)c1,61,3345,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1273,3,61,62,1
+8831,griseofulvin,COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,219,3392,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1277,3,219,220,1
+15268,2-Iodoacetamide,ICC(N)=O,94,3596,http://msds.chem.ox.ac.uk/,academic website,3,93.5,94.5,1
+8958,maprotiline,CNCCCC13CCC(c2ccccc12)c4ccccc34,92,3871,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1404,3,92,93,1
+8860,modafinil,NC(=O)CS(=O)C(c1ccccc1)c2ccccc2,164,4088,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1306,3,164,165,1
+8971,nomifensine,CN3CC(c1ccccc1)c2cccc(N)c2C3,179,4371,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1417,3,179,180,1
+8903,sulpiride,CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(N)(=O)=O,178,5162,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1349,3,178,179,1
+8991,sumatriptan,CNS(=O)(=O)Cc2ccc1[nH]cc(CCN(C)C)c1c2,169,5165,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1437,3,169,170,1
+3369,"3,5,5-trimethyloxazolidine-2,4-dione",CC1(C(=O)N(C(=O)O1)C)C,47,5374,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24362,Alfa Aesar,3,46,47,1
+828,"1-(2-thenoyl)-3,3,3-trifluoroacetone",c1cc(sc1)C(=O)CC(=O)C(F)(F)F,43,5399,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10808,Alfa Aesar,3,42,43,1
+8913,urapidil,COc1ccccc1N3CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC3,156,5437,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1359,3,156,157,1
+16531,Estriol,Oc3cc4CC[C@@H]2[C@H](CC[C@@]1(C)[C@H]2C[C@@H](O)[C@@H]1O)c4cc3,282,5553,http://www.drugbank.ca/drugs/DB04573,DrugBank,3,281,282,1
+27625,"3,4-Dichlorobenzoic acid",C1=CC(=C(C=C1C(=O)O)Cl)Cl,208,5612,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),3,207,208,1
+15499,4-Nitroquinoline 1-oxide,[O-][N+](=O)c2cc[n+]([O-])c1ccccc12,154,5740,http://msds.chem.ox.ac.uk/,academic website,3,154,155,1
+15724,Diethyl sulfate,O=S(=O)(OCC)OCC,-24,5931,http://msds.chem.ox.ac.uk/,academic website,3,-25,-24,1
+15743,Dimethyl sulfone,CS(C)(=O)=O,109,5978,http://msds.chem.ox.ac.uk/,academic website,3,109,110,1
+14207,p-toluenesulfonamide,Cc1ccc(cc1)S(=O)(N)=O,139,6033,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,138,139,1
+15410,"4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2-bromo-6-isopropyl-3-methylphenol)",CC(C)c1cc(c(C)c(Br)c1O)C3(OS(=O)(=O)c2ccccc23)c4cc(C(C)C)c(O)c(Br)c4C,200,6208,http://msds.chem.ox.ac.uk/,academic website,3,200,201,1
+16009,N-Methylacetamide,CC(=O)NC,27,6334,http://msds.chem.ox.ac.uk/,academic website,3,27,28,1
+8196,o-terphenyl,c1ccc(cc1)c2ccccc2c3ccccc3,57,6508,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19680,Alfa Aesar,3,56,57,1
+15548,9-Ethyl-9H-carbazole,CCn3c1ccccc1c2ccccc23,69,6575,http://msds.chem.ox.ac.uk/,academic website,3,68,69,1
+15069,1-Naphthoic acid,O=C(O)c2cccc1ccccc12,162,6586,http://msds.chem.ox.ac.uk/,academic website,3,161,162,1
+15622,Biphenyl-4-amine,Nc1ccc(cc1)c2ccccc2,53,6835,http://msds.chem.ox.ac.uk/,academic website,3,53,54,1
+17,"1-phenyl-1,2-ethanediol",c1ccc(cc1)C(CO)O,67,6882,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04551,Alfa Aesar,3,67,68,1
+20878,mcpp,Clc1cc(C)c(OC(C)C(=O)O)cc1,94,6886,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,3,94,95,1
+14453,benzanilide,O=C(Nc1ccccc1)c2ccccc2,163,6900,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,163,164,1
+15534,6-Nitro-1H-benzimidazole,[O-][N+](=O)c1ccc2ncnc2c1,208,6927,http://msds.chem.ox.ac.uk/,academic website,3,208,209,1
+15288,"2-Methylbenzene-1,4-diol",Oc1ccc(O)c(C)c1,129,6983,http://msds.chem.ox.ac.uk/,academic website,3,128,129,1
+724,"1,2,3-tribromopropane",C(C(CBr)Br)Br,17,7007,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03752,Alfa Aesar,3,16,17,1
+720,"1,2,3-trichloropropane",C(C(CCl)Cl)Cl,-14,7013,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04312,Alfa Aesar,3,-15,-14,1
+7715,methylcyclopentane,CC1CCCC1,-143,7024,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03988,Alfa Aesar,3,-143,-142,1
+7352,isobutyl isobutyrate,CC(C)COC(=O)C(C)C,-81,7073,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04655,Alfa Aesar,3,-81,-80,1
+13812,3-hydroxybenzoic_acid,OC(=O)c1cc(O)ccc1,203,7142,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,202,203,1
+15356,"3,5-Dinitrobenzoic acid",O=[N+]([O-])c1cc(cc(c1)[N+]([O-])=O)C(=O)O,206,7155,http://msds.chem.ox.ac.uk/,academic website,3,205,206,1
+15275,2-Methoxy-5-nitroaniline,Nc1cc(ccc1OC)[N+]([O-])=O,118,7167,http://msds.chem.ox.ac.uk/,academic website,3,117,118,1
+13960,m-nitrobenzaldehyde,O=[N+]([O-])c1cc(C=O)ccc1,59,7169,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,58,59,1
+14428,ethyl_4-nitrobenzoate,O=[N+]([O-])c1ccc(cc1)C(=O)OCC,58,7177,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,57,58,1
+16008,N-Methyl-4-nitroaniline,CNc1ccc(cc1)[N+]([O-])=O,152,7203,http://msds.chem.ox.ac.uk/,academic website,3,152,153,1
+14166,p-dinitrobenzene,O=[N+]([O-])c1ccc(cc1)[N+]([O-])=O,173,7211,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,173,174,1
+15459,4-Ethylmorpholine,CCN1CCOCC1,-63,7244,http://msds.chem.ox.ac.uk/,academic website,3,-64,-63,1
+15164,"2,4,6-Tris(allyloxy)-1,3,5-triazine",C=CCOc1nc(nc(OCC=C)n1)OCC=C,26,7274,http://msds.chem.ox.ac.uk/,academic website,3,26,27,1
+15394,3-Oxo-N-phenylbutanamide,O=C(Nc1ccccc1)CC(C)=O,86,7311,http://msds.chem.ox.ac.uk/,academic website,3,85,86,1
+16026,N-Phenylformamide,O=CNc1ccccc1,47,7388,http://msds.chem.ox.ac.uk/,academic website,3,46,47,1
+15938,N-(4-Nitrophenyl)acetamide,O=C(C)Nc1ccc(cc1)[N+]([O-])=O,215,7407,http://msds.chem.ox.ac.uk/,academic website,3,215,216,1
+15591,Azepan-2-one,O=C1CCCCCN1,69,7480,http://msds.chem.ox.ac.uk/,academic website,3,69,70,1
+15725,"Dihydrofuran-2,5-dione",O=C1CCC(=O)O1,119.5,7634,http://msds.chem.ox.ac.uk/,academic website,3,119,120,1
+7744,m-xylene,Cc1cccc(c1)C,-47,7641,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03788,Alfa Aesar,3,-48,-47,1
+170,1-hexanethiol,CCCCCCS,-81,7815,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09659,Alfa Aesar,3,-81,-80,1
+6949,di-n-propyl sulfide,CCCSCCC,-102,7827,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23155,Alfa Aesar,3,-103,-102,1
+278,1-bromodecane,CCCCCCCCCCBr,-30,7881,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11340,Alfa Aesar,3,-30,-29,1
+6753,decanal,CCCCCCCCCC=O,-5,7883,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11656,Alfa Aesar,3,-6,-5,1
+14546,1-tetradecanol,CCCCCCCCCCCCCCO,40,7917,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,39,40,1
+8265,phenyl salicylate,c1ccc(cc1)OC(=O)c2ccccc2O,43,8058,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20686,Alfa Aesar,3,42,43,1
+15592,Azulene,c1cccc2cccc2c1,99.5,8876,http://msds.chem.ox.ac.uk/,academic website,3,99,100,1
+16104,Pyrimidine,c1ccncn1,21,8903,http://msds.chem.ox.ac.uk/,academic website,3,21,22,1
+8960,mecloqualone,Cc2nc1ccccc1c(=O)n2c3ccccc3Cl,126,9192,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1406,3,126,127,1
+15232,"2-Chloro-1,3-dinitro-5-(trifluoromethyl)benzene",O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1Cl)C(F)(F)F,57,9426,http://msds.chem.ox.ac.uk/,academic website,3,56,57,1
+15074,1-Nitro-4-(trifluoromethyl)benzene,O=[N+]([O-])c1ccc(cc1)C(F)(F)F,39,9438,http://msds.chem.ox.ac.uk/,academic website,3,39,40,1
+14170,p-chloroacetanilide,Clc1ccc(NC(C)=O)cc1,178,10411,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,178,179,1
+15019,1-Chloropropane,CCCCl,-122,10437,http://msds.chem.ox.ac.uk/,academic website,3,-123,-122,1
+13251,3-chloropropionitrile,ClCCC#N,-50,10498,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-51,-50,1
+3221,"3,3-dimethylpentane",CCC(C)(C)CC,-135,10755,http://www.alfa.com/en/GP100W.pgm?DSSTK=43706,Alfa Aesar,3,-135,-134,1
+8498,tetramethylethylene,CC(=C(C)C)C,-75,10776,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13201,Alfa Aesar,3,-75,-74,1
+1203,"2,3,4-trimethylpentane",CC(C)C(C)C(C)C,-110,10795,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08176,Alfa Aesar,3,-110,-109,1
+301,1-bromo-2-nitrobenzene,c1ccc(c(c1)[N+](=O)[O-])Br,42,10864,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11686,Alfa Aesar,3,42,43,1
+14709,p-bromoiodobenzene,Ic1ccc(Br)cc1,91,11038,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,91,92,1
+2867,2-methyl-2-pentanol,CCCC(C)(C)O,-103,11056,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19090,Alfa Aesar,3,-103,-102,1
+13476,1-methylcyclohexanol,CC1(O)CCCCC1,26,11063,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,25,26,1
+14872,"1,1',1''-(Bromomethanetriyl)tribenzene",BrC(c1ccccc1)(c2ccccc2)c3ccccc3,153,11200,http://msds.chem.ox.ac.uk/,academic website,3,153,154,1
+15174,"2,4-Dinitro-1-naphthol",[O-][N+](=O)c1cc([N+]([O-])=O)c(O)c2ccccc12,131.5,11309,http://msds.chem.ox.ac.uk/,academic website,3,131,132,1
+14067,"2,6-dichloroaniline",Clc1cccc(Cl)c1N,40,11353,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,39,40,1
+15264,"2-Hydroxy-3,5-dinitrobenzoic acid",O=[N+]([O-])c1cc(cc(C(=O)O)c1O)[N+]([O-])=O,170.5,11380,http://msds.chem.ox.ac.uk/,academic website,3,170,171,1
+13919,o-nitrobenzonitrile,O=[N+]([O-])c1ccccc1C#N,109,11428,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,108,109,1
+16130,tert-Butyl benzenecarboperoxoate,CC(C)(C)OOC(=O)c1ccccc1,8,11472,http://msds.chem.ox.ac.uk/,academic website,3,7,8,1
+14649,"2,5-dibromotoluene",Brc1ccc(Br)c(C)c1,5,11511,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,5,6,1
+7549,methyl 3-bromobenzoate,COC(=O)c1cccc(c1)Br,32,11573,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16174,Alfa Aesar,3,32,33,1
+3748,3-carboxybenzaldehyde,c1cc(cc(c1)C(=O)O)C=O,174,11580,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21277,Alfa Aesar,3,174,175,1
+13920,m-nitrobenzonitrile,O=[N+]([O-])c1cc(C#N)ccc1,117,11582,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,116,117,1
+14305,methyl_4-nitrobenzoate,O=[N+]([O-])c1ccc(cc1)C(=O)OC,96,11586,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,95,96,1
+13647,"1,3-dicyanobenzene",N#Cc1cccc(C#N)c1,161,11773,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,161,162,1
+5530,4-n-propylphenol,CCCc1ccc(cc1)O,21,12060,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15342,Alfa Aesar,3,21,22,1
+13684,3-phenylpropionitrile,N#CCCc1ccccc1,-2,12061,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-2,-1,1
+5365,4-methyl-1-pentene,CC(C)CC=C,-153,12201,http://www.alfa.com/en/GP100W.pgm?DSSTK=33029,Alfa Aesar,3,-154,-153,1
+15768,Dodecanedioic acid,O=C(O)CCCCCCCCCCC(=O)O,129,12213,http://msds.chem.ox.ac.uk/,academic website,3,128,129,1
+263,1-bromoundecane,CCCCCCCCCCCBr,-9,12221,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14333,Alfa Aesar,3,-10,-9,1
+15284,2-Methyl-4-nitro-1H-imidazole,[O-][N+](=O)c1cnc(C)n1,253,12236,http://msds.chem.ox.ac.uk/,academic website,3,252,253,1
+14391,cyclohexyl_phenyl_ketone,O=C(c1ccccc1)C2CCCCC2,55,12307,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,55,56,1
+4069,3-methyl-1-pentene,CCC(C)C=C,-154,12429,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11525,Alfa Aesar,3,-154,-153,1
+15068,1-Methylpyrrolidin-2-one,O=C1CCCN1C,-23,12814,http://msds.chem.ox.ac.uk/,academic website,3,-24,-23,1
+13518,4-aminobenzonitrile,N#Cc1ccc(N)cc1,84,12822,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,84,85,1
+14881,"1,1,1,3,3,3-Hexafluoropropan-2-ol",FC(F)(F)C(O)C(F)(F)F,-3,12941,http://msds.chem.ox.ac.uk/,academic website,3,-4,-3,1
+16056,Pentadecanoic acid,O=C(O)CCCCCCCCCCCCCC,52,13249,http://msds.chem.ox.ac.uk/,academic website,3,52,53,1
+1844,"2,7-dimethyloctane",CC(C)CCCCC(C)C,-55,13451,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21646,Alfa Aesar,3,-55,-54,1
+15966,"N,N-Dimethylpyridin-4-amine",CN(C)c1ccncc1,111,13646,http://msds.chem.ox.ac.uk/,academic website,3,111,112,1
+14187,methyl_4-chlorobenzoate,Clc1ccc(cc1)C(=O)OC,44,13669,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,43,44,1
+15903,Methyl 4-formylbenzoate,COC(=O)c1ccc(cc1)C=O,61,14559,http://msds.chem.ox.ac.uk/,academic website,3,60,61,1
+14191,m-chlorophenylacetic_acid,Clc1cc(CC(=O)O)ccc1,78,15092,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,78,79,1
+3254,"3,4,5-trimethoxybenzonitrile",COc1cc(cc(c1OC)OC)C#N,93,15105,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14634,Alfa Aesar,3,93,94,1
+6538,bis(2-hydroxyethyl) disulfide,C(CSSCCO)O,25,15117,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11800,Alfa Aesar,3,25,26,1
+14250,"2,3-dichloroanisole",Clc1c(OC)cccc1Cl,31,15310,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,31,32,1
+14614,2-bromobiphenyl,Brc2ccccc2c1ccccc1,2,15494,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,1,2,1
+2458,2-chlorobenzotrichloride,c1ccc(c(c1)C(Cl)(Cl)Cl)Cl,30,15636,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24428,Alfa Aesar,3,29,30,1
+15145,"2,3-Dichloroquinoxaline",Clc1nc2ccccc2nc1Cl,152,15796,http://msds.chem.ox.ac.uk/,academic website,3,152,153,1
+14449,"2,4,5-trimethoxybenzaldehyde",COc1cc(OC)c(cc1OC)C=O,114,19331,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,113,114,1
+14494,3-chloro-2-nitrobenzoic_acid,O=[N+]([O-])c1c(cccc1Cl)C(=O)O,237,19663,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,237,238,1
+16148,Thionyl dichloride,ClS(Cl)=O,-104,22797,http://msds.chem.ox.ac.uk/,academic website,3,-105,-104,1
+2045,2-aminobutane,CCC(C)N,-104,23255,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13014,Alfa Aesar,3,-105,-104,1
+28197,Ipronidazole,CC(C)C1=NC=C(N1C)[N+](=O)[O-],61,25097,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),3,60,61,1
+14427,p-bromophenylacetonitrile,Brc1ccc(CC#N)cc1,48,25968,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,47,48,1
+8928,amphetaminil,CC(Cc1ccccc1)NC(C#N)c2ccccc2,85,26613,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1374,3,85,86,1
+8790,caroxazone,NC(=O)CN2Cc1ccccc1OC2=O,203,27057,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1236,3,203,204,1
+14934,"1,3,5-Trichloro-2-nitrobenzene",O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl,72,27183,http://msds.chem.ox.ac.uk/,academic website,3,71,72,1
+8785,capobenicacid,COc1cc(cc(OC)c1OC)C(=O)NCCCCCC(O)=O,121,28425,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1231,3,121,122,1
+16088,Propanoic anhydride,CCC(=O)OC(=O)CC,-45,29003,http://msds.chem.ox.ac.uk/,academic website,3,-45,-44,1
+8185,octanenitrile,CCCCCCCC#N,-45,29026,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23338,Alfa Aesar,3,-46,-45,1
+16160,Tributyl phosphate,CCCCOP(=O)(OCCCC)OCCCC,-80,29090,http://msds.chem.ox.ac.uk/,academic website,3,-80,-79,1
+8945,halazepam,FC(F)(F)CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,164,29343,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1391,3,164,165,1
+14251,"3,5-dichloroanisole",Clc1cc(OC)cc(Cl)c1,40,33621,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,40,41,1
+15406,4-(Hydroxymethyl)-2-methoxyphenol,Oc1ccc(cc1OC)CO,114,56139,http://msds.chem.ox.ac.uk/,academic website,3,114,115,1
+14252,p-diethylaminobenzaldehyde,CCN(CC)c1ccc(cc1)C=O,40,60462,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,40,41,1
+16076,Phenyl(2-thienyl)methanone,O=C(c1ccccc1)c2cccs2,57,60596,http://msds.chem.ox.ac.uk/,academic website,3,56,57,1
+184,"1h-1,2,3-triazole",c1cnn[nH]1,24,60839,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16999,Alfa Aesar,3,23,24,1
+15699,Decafluorobiphenyl,Fc1c(c(F)c(F)c(F)c1F)c2c(F)c(F)c(F)c(F)c2F,67,61266,http://msds.chem.ox.ac.uk/,academic website,3,67,68,1
+6449,benzofuroxan,c1ccc2c(c1)no[n+]2[O-],69,61388,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10144,Alfa Aesar,3,69,70,1
+13239,isobutyramide,CC(C)C(N)=O,129,61707,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,128,129,1
+8851,lotrifen,Clc1ccc(cc1)c4nc3c2ccccc2ccn3n4,238,62098,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1297,3,238,239,1
+15146,"2,3-Dimethoxy-5-methyl-1,4-benzoquinone",COC1=C(OC)C(=O)C(C)=CC1=O,58.5,62289,http://msds.chem.ox.ac.uk/,academic website,3,58.5,59.5,1
+14020,o-chlorobenzamide,O=C(N)c1ccccc1Cl,143,62328,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,142,143,1
+15442,4-Benzoylbenzoic acid,OC(=O)c1ccc(cc1)C(=O)c2ccccc2,198,62362,http://msds.chem.ox.ac.uk/,academic website,3,198,199,1
+13742,m-toluamide,Cc1cccc(c1)C(=O)N,96,62466,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,95,96,1
+14034,"1,4-phenylenediacetonitrile",N#CCc1ccc(cc1)CC#N,95,62536,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,95,96,1
+13801,"1,3-benzenedimethanol",OCc1cccc(CO)c1,58,62582,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,57,58,1
+14030,"1,3-phenylenediacetonitrile",N#CCc1cccc(c1)CC#N,33,62583,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,33,34,1
+8511,theophylline-7-acetic acid,Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(=O)O,270,62754,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11473,Alfa Aesar,3,270,271,1
+14478,p-bromobenzamide,O=C(N)c1ccc(Br)cc1,191,62884,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,191,192,1
+14339,"1,2-dimethoxy-4-nitrobenzene",COc1cc(ccc1OC)[N+]([O-])=O,97,62928,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,97,98,1
+14451,"2,4,6-trimethoxybenzaldehyde",COc1cc(cc(OC)c1C=O)OC,120,63211,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,120,121,1
+8773,bamipine,CN1CCC(CC1)N(Cc2ccccc2)c3ccccc3,114,65061,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1219,3,114,115,1
+8916,vinylbital,CCCC(C)C1(C=C)C(=O)NC(=O)NC1=O,90,65109,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1362,3,90,91,1
+14841,(Pentafluorophenyl)(phenyl)methanone,Fc1c(c(F)c(F)c(F)c1F)C(=O)c2ccccc2,37.5,66396,http://msds.chem.ox.ac.uk/,academic website,3,37,38,1
+13346,1-methylcyclopentanol,CC1(O)CCCC1,37,66464,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,36,37,1
+4823,4-bromophenylacetic acid,c1cc(ccc1CC(=O)O)Br,117,67229,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15325,Alfa Aesar,3,116,117,1
+661,"1,2-diethoxybenzene",CCOc1ccccc1OCC,44,67466,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17283,Alfa Aesar,3,43,44,1
+13779,p-aminobenzamide,O=C(N)c1ccc(N)cc1,182,68568,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,182,183,1
+14477,o-bromobenzamide,O=C(N)c1ccccc1Br,160,70021,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,160,161,1
+13977,"2,6-dimethoxytoluene",Cc1c(cccc1OC)OC,40,72054,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,39,40,1
+3571,3-acetylbenzonitrile,CC(=O)c1cccc(c1)C#N,99,72466,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10841,Alfa Aesar,3,98,99,1
+14056,p-chlorobenzyl_mercaptan,SCc1ccc(Cl)cc1,19,72625,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,19,20,1
+7657,methyl carbazate,COC(=O)NN,72,72718,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14548,Alfa Aesar,3,72,73,1
+14218,"5-chloro-1,3-dimethoxybenzene",COc1cc(cc(Cl)c1)OC,34,73537,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,34,35,1
+27599,"3-(chloromethyl)-1,2,4,5-tetramethylbenzene",ClCc1c(c(cc(c1C)C)C)C,69.5,73945,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00501,Alfa Aesar,3,69.5,70.5,1
+13965,m-methoxybenzamide,COc1cc(ccc1)C(N)=O,133,88942,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,133,134,1
+14625,o-iodobenzyl_alcohol,OCc1ccccc1I,92,96816,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,91,92,1
+4524,4-acetoxybiphenyl,CC(=O)Oc1ccc(cc1)c2ccccc2,88,306959,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12166,Alfa Aesar,3,88,89,1
+7275,griseofulvin,C[C@@H]1CC(=O)C=C([C@]12C(=O)c3c(cc(c(c3O2)Cl)OC)OC)OC,219,389934,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23521,Alfa Aesar,3,219,220,1
+15535,6-Propyl-2-sulfanylpyrimidin-4-ol,Sc1nc(CCC)cc(O)n1,220,571424,http://msds.chem.ox.ac.uk/,academic website,3,219,220,1
+27721,6-Mercaptopurine,C1=NC2=C(N1)C(=S)N=CN2,314,580869,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),3,313,314,1
+8907,thialbarbital,C=CCC2(C1CCCC=C1)C(=O)NC(=S)NC2=O,148,2297316,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1353,3,148,149,1
+8869,noxythiolin,OCNC(=S)NC,88,4418329,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1315,3,88,89,1
+28460,Piroxicam,O=C\2c1c(cccc1)S(=O)(=O)N(C/2=C(\O)Nc3ncccc3)C,198,4444107,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),3,198,199,1
+8754,acitretin,COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(O)=O)c(C)c1C,228,4447573,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1200,3,228,229,1
+14760,"(1R,2S,3S,6R,7R,8S,9S,11R)-3,4,5,6,13,13-Hexachloro-10-oxapentacyclo[6.3.1.1~3,6~.0~2,7~.0~9,11~]tridec-4-ene",ClC1=C(Cl)[C@@]2(Cl)C(Cl)(Cl)[C@]1(Cl)[C@@H]3[C@H]2[C@@H]4C[C@H]3[C@H]5O[C@@H]45,176,10292746,http://msds.chem.ox.ac.uk/,academic website,3,175,176,1
+4139,3-nitrobenzamide,c1cc(cc(c1)[N+](=O)[O-])C(=O)N,142,11202219,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15481,Alfa Aesar,3,142,143,1
+15228,2-Aminoethanol,NCCO,11,13835336,http://msds.chem.ox.ac.uk/,academic website,3,10,11,1
+15132,"2,2'-Iminodiethanol",OCCNCCO,28,13835604,http://msds.chem.ox.ac.uk/,academic website,3,28,29,1
+15111,"2,2',2''-Nitrilotriethanol",OCCN(CCO)CCO,19.5,13835630,http://msds.chem.ox.ac.uk/,academic website,3,19.5,20.5,1
+664,"1,2-dichloroethane",C(CCl)Cl,-35,13837650,http://www.alfa.com/en/GP100W.pgm?DSSTK=32462,Alfa Aesar,3,-36,-35,1
+13177,"1,3-propanediol",OCCCO,-27,13839553,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-27,-26,1
+15203,"2,6-Dimethylpyridine",Cc1cccc(C)n1,-6,13842613,http://msds.chem.ox.ac.uk/,academic website,3,-7,-6,1
+13454,ethyl_cyanoacetate,N#CCC(=O)OCC,-22,13856579,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-23,-22,1
+8298,piperonal,c1cc2c(cc1C=O)OCO2,36,13859497,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14072,Alfa Aesar,3,36,37,1
+13555,"3,4-dimethylaniline",Cc1cc(N)ccc1C,51,13860491,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,50,51,1
+2679,2-furoyl chloride,c1cc(oc1)C(=O)Cl,-1,13861158,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06960,Alfa Aesar,3,-2,-1,1
+14228,diethyl_succinate,O=C(CCC(=O)OCC)OCC,-20,13865630,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-21,-20,1
+13577,m-anisidine,Nc1cccc(OC)c1,0,13869480,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-1,0,1
+14473,"4-bromo-n,n-dimethylaniline",CN(C)c1ccc(Br)cc1,55,13873600,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,54,55,1
+2509,2-chlorotoluene,Cc1ccccc1Cl,-36,13875281,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23596,Alfa Aesar,3,-36,-35,1
+2246,2-bromotoluene,Cc1ccccc1Br,-27,13875320,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12315,Alfa Aesar,3,-28,-27,1
+15431,4-Allyl-2-methoxyphenol,Oc1ccc(cc1OC)CC=C,-9,13876103,http://msds.chem.ox.ac.uk/,academic website,3,-10,-9,1
+13398,"1,4-dicyanobutane",N#CCCCCC#N,2,13876621,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,1,2,1
+14373,o-bromoanisole,COc1ccccc1Br,2,13881329,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,2,3,1
+14060,"a,a-dichlorotoluene",ClC(Cl)c1ccccc1,-16,13882337,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-17,-16,1
+14462,benzyl_ether,C(OCc1ccccc1)c2ccccc2,3,21105876,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,3,4,1
+15167,"2,4-Difluoro-1-nitrobenzene",Fc1cc(F)ccc1[N+](=O)[O-],9,21106036,http://msds.chem.ox.ac.uk/,academic website,3,9,10,1
+443,"1,5-dichloropentane",C(CCCl)CCCl,-72,21106526,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12433,Alfa Aesar,3,-73,-72,1
+14389,"2,4-dichloroacetophenone",O=C(C)c1ccc(Cl)cc1Cl,34,21106529,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,33,34,1
+14231,"3,4-dichlorobenzaldehyde",Clc1ccc(C=O)cc1Cl,44,21106577,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,43,44,1
+15021,1-Ethoxy-2-(2-ethoxyethoxy)ethane,CCOCCOCCOCC,-44,21106583,http://msds.chem.ox.ac.uk/,academic website,3,-45,-44,1
+27796,apocynin,Oc1ccc(cc1OC)C(C)=O,114.5,21106900,http://www.alfa.com/content/msds/USA/A10439.pdf,Alfa Aesar,3,114,115,1
+14133,methyl_4-methoxybenzoate,COc1ccc(cc1)C(=O)OC,50,21108577,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,49,50,1
+13512,pinacol,CC(C)(O)C(C)(C)O,43,21109330,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,43,44,1
+13955,2-chlorobenzyl_cyanide,Clc1ccccc1CC#N,24,21111776,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,23,24,1
+13766,o-anisaldehyde,COc1ccccc1C=O,38,21111781,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,37,38,1
+13830,m-chlorobenzaldehyde,O=Cc1cc(Cl)ccc1,18,21111819,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,17,18,1
+14407,"2,5-dichloronitrobenzene",O=[N+]([O-])c1cc(Cl)ccc1Cl,56,21111865,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,55,56,1
+14232,"a,a'-dichloro-o-xylene",ClCc1ccccc1CCl,56,21111896,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,55,56,1
+7122,ethyl 4-methoxybenzoate,CCOC(=O)c1ccc(cc1)OC,8,21159425,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14008,Alfa Aesar,3,7,8,1
+6490,benzyl methyl ether,COCc1ccccc1,-53,21170543,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23490,Alfa Aesar,3,-53,-52,1
+14691,"1,4-dichloro-2-iodobenzene",Clc1ccc(Cl)c(I)c1,21,21171496,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,21,22,1
+14490,p-bromonitrobenzene,O=[N+]([O-])c1ccc(Br)cc1,126,21171513,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,126,127,1
+14353,2-bromo-p-xylene,Cc1cc(Br)c(C)cc1,10,21171515,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,9,10,1
+15670,Citric acid,OC(=O)CC(O)(CC(O)=O)C(=O)O,153,305,http://msds.chem.ox.ac.uk/,academic website,4,153,154,1
+16089,Propionaldehyde,CCC=O,-81,512,http://msds.chem.ox.ac.uk/,academic website,4,-81,-80,1
+15958,"N,N-Dimethylaniline",CN(C)c1ccccc1,2,924,http://msds.chem.ox.ac.uk/,academic website,4,2,3,1
+16082,Propan-1-ol,CCCO,-127,1004,http://msds.chem.ox.ac.uk/,academic website,4,-127,-126,1
+16154,Thymine,CC1=CNC(=O)NC1=O,316.5,1103,http://msds.chem.ox.ac.uk/,academic website,4,316,317,1
+15453,"4-Chlorobenzene-1,3-diol",Oc1ccc(Cl)c(O)c1,107,1668,http://msds.chem.ox.ac.uk/,academic website,4,106,107,1
+8801,clotrimazole,Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4,147,2710,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1247,4,147,148,1
+15707,Dibromomethane,BrCBr,-52,2916,http://msds.chem.ox.ac.uk/,academic website,4,-53,-52,1
+8817,felbamate,NC(=O)OCC(COC(N)=O)c1ccccc1,151,3214,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1263,4,151,152,1
+15125,"2,2-Dichloro-1,1-difluoroethyl methyl ether",ClC(Cl)C(F)(F)OC,-35,3973,http://msds.chem.ox.ac.uk/,academic website,4,-36,-35,1
+15095,2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol,Cc1ncc([N+]([O-])=O)n1CCO,160,4029,http://msds.chem.ox.ac.uk/,academic website,4,159,160,1
+16108,Resorcinol,Oc1cccc(O)c1,111,4878,http://msds.chem.ox.ac.uk/,academic website,4,110,111,1
+28538,Sulfadimethoxine,COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC,204.5,5132,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,203.5,204.5,1
+15802,Ethyl carbamate,NC(=O)OCC,48,5439,http://msds.chem.ox.ac.uk/,academic website,4,48,49,1
+15194,"2,6-Dichlorobenzoic acid",OC(=O)c1c(Cl)cccc1Cl,144,5555,http://msds.chem.ox.ac.uk/,academic website,4,143,144,1
+27494,17a-Methyltestosterone,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C,163,5788,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,163,164,1
+16060,Pentan-1-ol,CCCCCO,-78,6040,http://msds.chem.ox.ac.uk/,academic website,4,-79,-78,1
+15241,2-Chloropropane,CC(C)Cl,-118,6121,http://msds.chem.ox.ac.uk/,academic website,4,-118,-117,1
+15304,2-Methylpropan-2-ol,CC(C)(C)O,25,6146,http://msds.chem.ox.ac.uk/,academic website,4,25,26,1
+15129,"2,2-Dimethylbutane",CC(C)(C)CC,-100,6163,http://msds.chem.ox.ac.uk/,academic website,4,-100,-99,1
+15345,"3,3-Dimethylbutan-2-one",CC(C)(C)C(C)=O,-52.5,6176,http://msds.chem.ox.ac.uk/,academic website,4,-53,-52,1
+15644,Butan-2-one,CC(=O)CC,-87,6321,http://msds.chem.ox.ac.uk/,academic website,4,-87,-86,1
+13156,acrylic_acid,C=CC(=O)O,13,6333,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,12.5,13.5,1
+15150,"2,3-Dimethylbutane",CC(C)C(C)C,-128,6340,http://msds.chem.ox.ac.uk/,academic website,4,-129,-128,1
+7357,isobutyric acid,CC(C)C(=O)O,-47,6341,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04038,Alfa Aesar,4,-47,-46,1
+14890,"1,1,2,2-Tetrachloroethane",ClC(Cl)C(Cl)Cl,-43,6342,http://msds.chem.ox.ac.uk/,academic website,4,-44,-43,1
+14948,"1,3-Dimethyl-2-nitrobenzene",Cc1cccc(C)c1[N+](=O)[O-],15,6420,http://msds.chem.ox.ac.uk/,academic website,4,15,16,1
+15269,2-Iodobenzoic acid,OC(=O)c1ccccc1I,162.5,6675,http://msds.chem.ox.ac.uk/,academic website,4,162,163,1
+13761,2-isopropylphenol,CC(C)c1ccccc1O,16,6677,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,15,16,1
+15070,1-Naphthol,Oc2cccc1ccccc12,95,6739,http://msds.chem.ox.ac.uk/,academic website,4,95,96,1
+16092,Propiophenone,O=C(CC)c1ccccc1,18,6881,http://msds.chem.ox.ac.uk/,academic website,4,18,19,1
+15721,Diethyl oxalate,CCOC(=O)C(=O)OCC,-41,6998,http://msds.chem.ox.ac.uk/,academic website,4,-41,-40,1
+27461,"1,2,4,5-Tetramethylbenzene",CC1=CC(=C(C=C1C)C)C,79,6999,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,79,80,1
+16063,Pentan-3-one,CCC(=O)CC,-40,7016,http://msds.chem.ox.ac.uk/,academic website,4,-40,-39,1
+16004,Nitrobenzene,[O-][N+](=O)c1ccccc1,5,7138,http://msds.chem.ox.ac.uk/,academic website,4,5,6,1
+14950,"1,3-Dinitrobenzene",O=[N+]([O-])c1cccc(c1)[N+]([O-])=O,89,7172,http://msds.chem.ox.ac.uk/,academic website,4,89,90,1
+15996,N-Hydroxycyclohexanimine,ON=C1/CCCCC1,90,7236,http://msds.chem.ox.ac.uk/,academic website,4,89,90,1
+15969,"N,N-Dipropylpropan-1-amine",CCCN(CCC)CCC,-93.5,7334,http://msds.chem.ox.ac.uk/,academic website,4,-94,-93,1
+16095,Propylbenzene,CCCc1ccccc1,-99,7385,http://msds.chem.ox.ac.uk/,academic website,4,-100,-99,1
+15991,N-Ethylaniline,CCNc1ccccc1,-64,7387,http://msds.chem.ox.ac.uk/,academic website,4,-64,-63,1
+15910,Methyl formate,O=COC,-100,7577,http://msds.chem.ox.ac.uk/,academic website,4,-100,-99,1
+15153,"2,4,4-Trimethylpent-1-ene",C=C(C)CC(C)(C)C,-94,7580,http://msds.chem.ox.ac.uk/,academic website,4,-94,-93,1
+15921,Methylcyclohexane,CC1CCCCC1,-127,7674,http://msds.chem.ox.ac.uk/,academic website,4,-127,-126,1
+15663,Chlorobenzene,Clc1ccccc1,-45,7676,http://msds.chem.ox.ac.uk/,academic website,4,-46,-45,1
+15640,Butan-1-amine,CCCCN,-49,7716,http://msds.chem.ox.ac.uk/,academic website,4,-50,-49,1
+16021,Nonane,CCCCCCCCC,-53,7849,http://msds.chem.ox.ac.uk/,academic website,4,-54,-53,1
+20,1-octylamine,CCCCCCCCN,-1,7851,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24193,Alfa Aesar,4,-1,0,1
+15701,Decan-1-ol,CCCCCCCCCCO,7,7882,http://msds.chem.ox.ac.uk/,academic website,4,6,7,1
+15859,Icosane,CCCCCCCCCCCCCCCCCCCC,36.7,7929,http://msds.chem.ox.ac.uk/,academic website,4,36,37,1
+6970,diphenylacetic acid,c1ccc(cc1)C(c2ccccc2)C(=O)O,147,8030,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11489,Alfa Aesar,4,146,147,1
+16120,Suberic acid,O=C(O)CCCCCCC(=O)O,143,10025,http://msds.chem.ox.ac.uk/,academic website,4,143,144,1
+15235,2-Chloro-2-methylpropane,CC(C)(C)Cl,-26,10054,http://msds.chem.ox.ac.uk/,academic website,4,-26,-25,1
+14883,"1,1',1''-Methanetriyltribenzene",c1ccccc1C(c2ccccc2)c3ccccc3,94,10169,http://msds.chem.ox.ac.uk/,academic website,4,93,94,1
+15290,2-Methylbut-1-ene,C=C(C)CC,-137,10766,http://msds.chem.ox.ac.uk/,academic website,4,-138,-137,1
+15824,Heptadecane,CCCCCCCCCCCCCCCCC,21,11892,http://msds.chem.ox.ac.uk/,academic website,4,21,22,1
+16017,Nonadecane,CCCCCCCCCCCCCCCCCCC,33,11895,http://msds.chem.ox.ac.uk/,academic website,4,32,33,1
+16136,Tetradec-1-ene,CCCCCCCCCCCCC=C,-13,13622,http://msds.chem.ox.ac.uk/,academic website,4,-13,-12,1
+8764,aminorex,NC1=NCC(O1)c2ccccc2,136,15767,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1210,4,136,137,1
+14492,2-chloro-5-nitrobenzoic_acid,OC(=O)c1cc(ccc1Cl)[N+]([O-])=O,166,16359,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,166,167,1
+15529,6-Aminohexan-1-ol,NCCCCCCO,56,18801,http://msds.chem.ox.ac.uk/,academic website,4,56,57,1
+8849,lofexidine,CC(Oc1c(Cl)cccc1Cl)C2=NCCN2,126,28460,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1295,4,126,127,1
+27554,"2,3,4-Trichloroanisole",Clc1ccc(OC)c(Cl)c1Cl,69,37440,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,69,70,1
+27719,6-Deoxyacyclovir,C1=C2C(=NC(=N1)N)N(C=N2)COCCO,189,49900,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,188,189,1
+15234,2-Chloro-2-methylbutane,CC(C)(Cl)CC,-73,55090,http://msds.chem.ox.ac.uk/,academic website,4,-74,-73,1
+14099,p-nitrophenylacetonitrile,O=[N+]([O-])c1ccc(CC#N)cc1,116,61672,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,116,117,1
+14132,"3,5-dimethoxybenzaldehyde",COc1cc(cc(OC)c1)C=O,47,73763,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,46,47,1
+14783,(2E)-3-Phenylacrylaldehyde,O=CC=Cc1ccccc1,-7,553117,http://msds.chem.ox.ac.uk/,academic website,4,-8,-7,1
+14014,2-amino-4-nitrophenol,Nc1cc(ccc1O)[N+]([O-])=O,144,2848685,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,143,144,1
+16097,p-Toluidine,Cc1ccc(N)cc1,43,13835151,http://msds.chem.ox.ac.uk/,academic website,4,43,44,1
+15374,3-Chloroprop-1-ene,C=CCCl,-134,13836674,http://msds.chem.ox.ac.uk/,academic website,4,-135,-134,1
+15633,Bromoform,BrC(Br)Br,9,13838404,http://msds.chem.ox.ac.uk/,academic website,4,8,9,1
+15247,2-Ethoxyethyl acetate,CC(=O)OCCOCC,-62,13839109,http://msds.chem.ox.ac.uk/,academic website,4,-62,-61,1
+15745,Dimethyl terephthalate,COC(=O)c1ccc(cc1)C(=O)OC,141,13863300,http://msds.chem.ox.ac.uk/,academic website,4,141,142,1
+15012,1-Chloro-4-methylbenzene,Cc1ccc(Cl)cc1,7.5,13875160,http://msds.chem.ox.ac.uk/,academic website,4,7,8,1
+14131,"3,4-dimethoxybenzaldehyde",COc1cc(ccc1OC)C=O,44,21106008,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,43,44,1
+15447,"4-Chloro-3,5-dimethylphenol",Oc1cc(C)c(Cl)c(C)c1,115,21106017,http://msds.chem.ox.ac.uk/,academic website,4,114,115,1
+15448,4-Chloro-3-methylphenol,Oc1ccc(Cl)c(C)c1,67,21106018,http://msds.chem.ox.ac.uk/,academic website,4,66,67,1
+14966,"1,4-Dichlorobutane",ClCCCCCl,-38,21106032,http://msds.chem.ox.ac.uk/,academic website,4,-38,-37,1
+15641,Butan-1-ol,CCCCO,-89,258,http://msds.chem.ox.ac.uk/,academic website,5,-90,-89,1
+6344,albendazole,CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC,209,1998,http://www.alfa.com/en/GP100W.pgm?DSSTK=H25925,Alfa Aesar,5,208,209,1
+8926,amobarbital,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,156,2079,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1372,5,156,157,1
+8795,cimetidine,CNC(NCCSCc1nc[nH]c1C)=NC#N,141,2654,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1241,5,141,142,1
+15704,Decanoic acid,O=C(O)CCCCCCCCC,31,2863,http://msds.chem.ox.ac.uk/,academic website,5,31,32,1
+8850,lorazepam,OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,166,3821,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1296,5,166,167,1
+15192,"2,6-Dichlorobenzaldehyde",O=Cc1c(Cl)cccc1Cl,70.5,6481,http://msds.chem.ox.ac.uk/,academic website,5,70.5,71.5,1
+27631,"3,4-Dimethoxybenzoic acid",COC1=C(C=C(C=C1)C(=O)O)OC,181,6854,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,180,181,1
+15169,"2,4-Dihydroxybenzaldehyde",O=Cc1ccc(O)cc1O,136,6943,http://msds.chem.ox.ac.uk/,academic website,5,135,136,1
+16091,Propiononitrile,CCC#N,-92,7566,http://msds.chem.ox.ac.uk/,academic website,5,-93,-92,1
+15680,Cyclohexanamine,NC1CCCCC1,-18,7677,http://msds.chem.ox.ac.uk/,academic website,5,-18,-17,1
+16205,Valeraldehyde,CCCCC=O,-91.5,7772,http://msds.chem.ox.ac.uk/,academic website,5,-92,-91,1
+27617,3-Nitrobenzoic Acid,C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O,141,8183,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,141,142,1
+15310,2-Naphthol,Oc1ccc2ccccc2c1,122,8341,http://msds.chem.ox.ac.uk/,academic website,5,122,123,1
+28111,Fluoranthene,C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4,108,8800,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,107.5,108.5,1
+27724,9-fluorenone,C1=CC=C2C(=C1)C3=CC=CC=C3C2=O,83,9824,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,83,84,1
+8946,heptabarbital,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2,174,10081,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1392,5,174,175,1
+28570,Terbutryn,CCNC1=NC(=NC(=N1)SC)NC(C)(C)C,105,12874,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,104,105,1
+27557,"2,3,4-Trichloronitrobenzene",C1=CC(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl,55.5,26691,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,55,56,1
+15170,"2,4-Diisocyanato-1-methylbenzene",O=C=N/c1cc(ccc1C)N=C=O,20.5,13835351,http://msds.chem.ox.ac.uk/,academic website,5,20,21,1
+16105,Pyrocatechol,Oc1ccccc1O,105,13837760,http://msds.chem.ox.ac.uk/,academic website,5,105,106,1
+15888,m-Cresol,Cc1cc(O)ccc1,11,21105871,http://msds.chem.ox.ac.uk/,academic website,5,11,12,1
+28400,Pentachlorobenzene,C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,85,21106570,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,85,86,1
+27803,Atenolol,CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O,146,2162,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,146,147,1
+28057,Diuron,CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,159,3008,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,158,159,1
+15214,2-[(Carbamoyloxy)methyl]-2-methylpentyl carbamate,O=C(N)OCC(C)(COC(=O)N)CCC,105,3924,http://msds.chem.ox.ac.uk/,academic website,6,104,105,1
+8870,omeprazole,COc2ccc1[nH]c(nc1c2)S(=O)Cc3ncc(C)c(OC)c3C,156,4433,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1316,6,155,156,1
+27928,Cholesterol,C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,148,5775,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,148,149,1
+28644,Xanthene,C1C2=CC=CC=C2OC3=CC=CC=C31,101,6840,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,100.5,101.5,1
+15403,4-(Dimethylamino)benzaldehyde,CN(C)c1ccc(C=O)cc1,74,7199,http://msds.chem.ox.ac.uk/,academic website,6,74,75,1
+28091,Ethyl 4-hydroxybenzoate,CCOC(=O)C1=CC=C(C=C1)O,116,13846749,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,116,117,1
+28532,Sulfacetamide,CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,182,5129,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,182,183,1
+15870,Isonicotinohydrazide,O=C(NN)c1ccncc1,171,3635,http://msds.chem.ox.ac.uk/,academic website,8,171,172,1
+27481,"1,4-Dibromobenzene",C1=CC(=CC=C1Br)Br,88,13868640,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),8,87,88,1
+27460,"1,2,4,5-Tetrachlorobenzene",C1=C(C(=CC(=C1Cl)Cl)Cl)Cl,139,21106163,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),8,139,140,1
+15595,Benzene,c1ccccc1,5.5,236,http://msds.chem.ox.ac.uk/,academic website,9,5,6,1
+27743,Acetanilide,CC(=O)NC1=CC=CC=C1,114,880,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),9,114,115,1
+28206,Ketoprofen,CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O,93,3693,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),9,93,94,1
+28477,Propyl 4-hydroxybenzoate,CCCOC(=O)C1=CC=C(C=C1)O,96,6907,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),12,96,97,1
+27849,Benzoic acid,C1=CC=C(C=C1)C(=O)O,122,238,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),14,122,123,1
+6489,benzyl mercaptan,c1ccc(cc1)CS,-30,13851383,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20081,Alfa Aesar,4,-30,-29,1
+6693,cyclobutanone,C1CC(=O)C1,-51,13840,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13068,Alfa Aesar,3,-52,-50.9,1.1
+6545,bis(4-chlorophenyl) sulfone,c1cc(ccc1S(=O)(=O)c2ccc(cc2)Cl)Cl,149,6373,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18938,Alfa Aesar,2,147.9,149,1.1
+3510,"3,5-dimethylbenzoic acid",Cc1cc(cc(c1)C(=O)O)C,170,9929,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11198,Alfa Aesar,2,170,171.1,1.1
+613,"1,3-bis(4-piperidinyl)propane",C1CNCCC1CCCC2CCNCC2,66,77230,http://www.alfa.com/en/GP100W.pgm?DSSTK=L20442,Alfa Aesar,2,66,67.1,1.1
+4074,3-methyl-2-butanone,CC(C)C(=O)C,-92,10777,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24527,Alfa Aesar,3,-93.1,-92,1.1
+16062,Pentan-2-one,CC(=O)CCC,-78,7607,http://msds.chem.ox.ac.uk/,academic website,4,-78,-76.9,1.1
+18592,(1r)-(-)-fenchone,CC2(C)C(=O)C1(C)CCC2C1,5,13869,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,3,5,6.1,1.1
+15726,Diiodomethane,ICI,5,6106,http://msds.chem.ox.ac.uk/,academic website,4,5,6.1,1.1
+15053,1-Methoxy-2-nitrobenzene,COc1ccccc1[N+]([O-])=O,9.4,6781,http://msds.chem.ox.ac.uk/,academic website,4,9.4,10.5,1.1
+15259,2-Fluorophenol,Fc1ccccc1O,15,9326,http://msds.chem.ox.ac.uk/,academic website,3,15,16.1,1.1
+15612,Benzophenone,O=C(c1ccccc1)c2ccccc2,48,2991,http://msds.chem.ox.ac.uk/,academic website,5,47.9,49,1.1
+28436,phenol,C1=CC=C(C=C1)O,41,971,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,40.9,42,1.1
+178,1-heptene,CCCCCC=C,-119,11121,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11487,Alfa Aesar,4,-120.15,-119,1.15
+8186,octanoic acid,CCCCCCCC(=O)O,17,370,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11149,Alfa Aesar,6,15.85,17,1.15
+7443,mesitylacetic acid,Cc1cc(c(c(c1)C)CC(=O)O)C,169,70500,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00334,Alfa Aesar,2,167.85,169,1.15
+13111,butane,CCCC,-138,7555,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,4,-138.34,-137.15,1.19
+8284,phthalic anhydride,c1ccc2c(c1)C(=O)OC2=O,132,6552,http://www.alfa.com/en/GP100W.pgm?DSSTK=41771,Alfa Aesar,2,130.8,132,1.2
+15632,Bromoethene,BrC=C,-139,11151,http://msds.chem.ox.ac.uk/,academic website,2,-139,-137.8,1.2
+15578,Adipic acid,OC(=O)CCCCC(=O)O,152,191,http://msds.chem.ox.ac.uk/,academic website,4,152,153.2,1.2
+16189,Triphenylmethanol,OC(c1ccccc1)(c2ccccc2)c3ccccc3,163,6215,http://msds.chem.ox.ac.uk/,academic website,4,163,164.2,1.2
+27655,4-Aminobenzoic acid,C1=CC(=CC=C1C(=O)O)N,189,953,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),11,187.8,189,1.2
+15026,"1-Fluoro-2,4-dinitrobenzene",Fc1ccc(cc1[N+](=O)[O-])[N+]([O-])=O,27,21106037,http://msds.chem.ox.ac.uk/,academic website,3,25.8,27,1.2
+15752,Diphenyl ether,c1ccccc1Oc2ccccc2,27,7302,http://msds.chem.ox.ac.uk/,academic website,4,26.8,28,1.2
+5145,4-fluoroaniline,c1cc(ccc1N)F,-2,9349,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15597,Alfa Aesar,2,-2,-0.8,1.2
+82,1-pentadecene,CCCCCCCCCCCCCC=C,-4,24142,http://www.alfa.com/en/GP100W.pgm?DSSTK=H53516,Alfa Aesar,3,-4,-2.8,1.2
+15276,2-Methoxyaniline,Nc1ccccc1OC,5,13860775,http://msds.chem.ox.ac.uk/,academic website,4,5,6.2,1.2
+16054,Pentadecafluorooctanoic acid,FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,55.5,9180,http://msds.chem.ox.ac.uk/,academic website,2,54.3,55.5,1.2
+5153,4-fluorobenzonitrile,c1cc(ccc1C#N)F,36,13861,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13028,Alfa Aesar,2,34.8,36,1.2
+404,"1,9-nonanediol",C(CCCCO)CCCCO,47,18685,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06336,Alfa Aesar,2,45.8,47,1.2
+3012,2-phenoxyaniline,c1ccc(cc1)Oc2ccccc2N,47,68404,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05558,Alfa Aesar,2,45.8,47,1.2
+15815,"Furan-2,5-dione",O=C1C=CC(=O)O1,53,7635,http://msds.chem.ox.ac.uk/,academic website,3,52.8,54,1.2
+13864,1-aminonaphthalene,Nc2cccc1ccccc12,49,8319,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,48,49.2,1.2
+15927,Myristic acid,O=C(O)CCCCCCCCCCCCC,55.1,10539,http://msds.chem.ox.ac.uk/,academic website,3,53.9,55.1,1.2
+16157,Triacontane,CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,66,12018,http://msds.chem.ox.ac.uk/,academic website,3,65.8,67,1.2
+14498,diphenyl_sulfoxide,O=S(c1ccccc1)c2ccccc2,70,13090,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,70,71.2,1.2
+13238,butyramide,CCCC(N)=O,116,10464,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,114.8,116,1.2
+28552,Sulfanilamide,C1=CC(=CC=C1N)S(=O)(=O)N,166.2,5142,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,165,166.2,1.2
+3347,"3,4-dimethoxyphenylacetonitrile",COc1ccc(cc1OC)CC#N,64,60093,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12003,Alfa Aesar,2,62.75,64,1.25
+8340,p-xylene,Cc1ccc(cc1)C,12,7521,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10534,Alfa Aesar,3,12,13.25,1.25
+14970,"1,4-Dithiane",C1CSCCS1,111,10020,http://msds.chem.ox.ac.uk/,academic website,2,111,112.3,1.3
+2791,2-mercapto-4-methylthiazole,Cc1csc(n1)S,88,1013221,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19520,Alfa Aesar,2,88,89.3,1.3
+15817,Glutaric acid,O=C(O)CCCC(=O)O,96.5,723,http://msds.chem.ox.ac.uk/,academic website,3,96.5,97.8,1.3
+17130,cyproheptadine,CN1CCC(CC1)=C2c4ccccc4C=Cc3ccccc23,112.8,2810,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?277,3,111.5,112.8,1.3
+15825,Heptadecanoic acid,O=C(O)CCCCCCCCCCCCCCCC,60,10033,http://msds.chem.ox.ac.uk/,academic website,3,60,61.3,1.3
+13786,o-chlorobenzonitrile,N#Cc1ccccc1Cl,45,12818,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,45,46.3,1.3
+14556,3-nitrobenzyl_bromide,O=[N+]([O-])c1cc(CBr)ccc1,59,69973,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,58,59.3,1.3
+663,"1,2-dichlorobenzene",c1ccc(c(c1)Cl)Cl,-18,13837988,http://www.alfa.com/en/GP100W.pgm?DSSTK=32154,Alfa Aesar,3,-18,-16.7,1.3
+13849,1-bromo-2-chloroethane,BrCCCl,-17,13854130,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-18,-16.7,1.3
+7737,m-toluidine,Cc1cccc(c1)N,-30,13860692,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14058,Alfa Aesar,3,-31.3,-30,1.3
+12815,"2,2'-binaphthalene",c1ccc2cc(ccc2c1)c1ccc2ccccc2c1,187,62381,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4397,2,187,188.3,1.3
+3032,2-phenylimidazole,c1ccc(cc1)c2[nH]ccn2,148,62795,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23858,Alfa Aesar,2,148,149.3,1.3
+14651,m-iodobenzoic_acid,OC(=O)c1cc(I)ccc1,187,11563,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,187,188.3,1.3
+15593,Benzaldehyde,O=Cc1ccccc1,-56,235,http://msds.chem.ox.ac.uk/,academic website,4,-56.9,-55.6,1.3
+1996,"2-amino-5-ethyl-1,3,4-thiadiazole",CCc1nnc(s1)N,200,24633,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06915,Alfa Aesar,2,200,201.35,1.35
+15515,"5-Chloro-2-(2,4-dichlorophenoxy)phenol",Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O,57,5363,http://msds.chem.ox.ac.uk/,academic website,3,55.65,57,1.35
+2929,2-methylnaphthalene,Cc1ccc2ccccc2c1,33,6788,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02459,Alfa Aesar,2,33,34.4,1.4
+15328,2-Phenyloxirane,c1ccccc1C2CO2,-37,7005,http://msds.chem.ox.ac.uk/,academic website,2,-37,-35.6,1.4
+286,1-bromo-4-fluorobenzene,c1cc(ccc1F)Br,-16,13875180,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11630,Alfa Aesar,2,-17.4,-16,1.4
+16169,Tricosane,CCCCCCCCCCCCCCCCCCCCCCC,49,12017,http://msds.chem.ox.ac.uk/,academic website,3,47.6,49,1.4
+15840,Hexafluorobenzene,Fc1c(F)c(F)c(F)c(F)c1F,3.9,13836549,http://msds.chem.ox.ac.uk/,academic website,3,3.9,5.3,1.4
+576,"1,3-diethoxybenzene",CCOc1cccc(c1)OCC,11,67462,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11338,Alfa Aesar,2,11,12.4,1.4
+15004,1-Chloro-2-(trifluoromethyl)benzene,FC(F)(F)c1ccccc1Cl,-7.4,6655,http://msds.chem.ox.ac.uk/,academic website,3,-7.4,-6,1.4
+582,"1,3-dichloro-5-nitrobenzene",c1c(cc(cc1Cl)Cl)[N+](=O)[O-],64,11567,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25584,Alfa Aesar,2,64,65.4,1.4
+15804,Ethyl formate,O=COCC,-81,7734,http://msds.chem.ox.ac.uk/,academic website,4,-81,-79.6,1.4
+28309,Nicotinic acid,C1=CC(=CN=C1)C(=O)O,236.6,913,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),8,236.6,238,1.4
+16150,Thiophene,c1cccs1,-38,7739,http://msds.chem.ox.ac.uk/,academic website,8,-39.4,-38,1.4
+28118,fluoromethane,CF,-143.3,11148,http://www.hbcpnetbase.com/,CRC Handbook,3,-143.3,-141.8,1.5
+837,1-(2-methoxyphenyl)piperazine,COc1ccccc1N2CCNCC2,37,1306,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15819,Alfa Aesar,2,37,38.5,1.5
+15064,"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine",CN1CC=C(CC1)c2ccccc2,38.5,1346,http://msds.chem.ox.ac.uk/,academic website,2,38.5,40,1.5
+967,2-(4-chlorophenoxy)isobutyric acid,CC(C)(C(=O)O)Oc1ccc(cc1)Cl,120,2695,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17624,Alfa Aesar,2,118.5,120,1.5
+9001,ubenimex,CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(O)=O,233,3125,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1447,2,233,234.5,1.5
+15512,"5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile",FC(F)(F)S(=O)c1c(N)n(nc1C#N)c2c(Cl)cc(cc2Cl)C(F)(F)F,199,3235,http://msds.chem.ox.ac.uk/,academic website,2,199,200.5,1.5
+2707,2-hydroxy-4-methoxybenzophenone,COc1ccc(c(c1)O)C(=O)c2ccccc2,64,4471,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17662,Alfa Aesar,2,64,65.5,1.5
+8984,proglumide,CCCN(CCC)C(=O)C(CCC(O)=O)NC(=O)c1ccccc1,142,4753,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1430,2,142,143.5,1.5
+17193,propoxur,CC(C)Oc1ccccc1OC(=O)NC,91.5,4775,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?340,2,90,91.5,1.5
+8992,terbutaline,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,119,5210,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1438,2,119,120.5,1.5
+2750,2-hydroxyquinoline,c1ccc2c(c1)ccc(=O)[nH]2,198,5816,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23064,Alfa Aesar,2,198,199.5,1.5
+13261,2-methyl-2-propanethiol,CC(C)(C)S,1,6147,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-0.5,1,1.5
+6638,chlorotriphenylmethane,c1ccc(cc1)C(c2ccccc2)(c3ccccc3)Cl,112,6214,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11799,Alfa Aesar,2,112,113.5,1.5
+7909,naphthalene-1-carbonitrile,c1ccc2c(c1)cccc2C#N,36,6585,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14498,Alfa Aesar,2,36,37.5,1.5
+15980,Naphthalen-2-amine,Nc1ccc2ccccc2c1,111.5,6790,http://msds.chem.ox.ac.uk/,academic website,2,111.5,113,1.5
+4806,4-bromobiphenyl,c1ccc(cc1)c2ccc(cc2)Br,90,6834,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12638,Alfa Aesar,2,90,91.5,1.5
+2945,2-naphthoic acid,c1ccc2cc(ccc2c1)C(=O)O,184,6856,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05102,Alfa Aesar,2,184,185.5,1.5
+2553,2-ethoxynaphthalene,CCOc1ccc2ccccc2c1,36,6862,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23327,Alfa Aesar,2,36,37.5,1.5
+15526,5-Oxo-L-proline,O=C(O)[C@@H]1CCC(=O)N1,161.5,7127,http://msds.chem.ox.ac.uk/,academic website,2,160,161.5,1.5
+2882,2-methyl-4-nitroaniline,Cc1cc(ccc1N)[N+](=O)[O-],132,7163,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15941,Alfa Aesar,2,132,133.5,1.5
+14484,1-tridecanol,CCCCCCCCCCCCCO,34,7915,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,32.5,34,1.5
+3984,3-hydroxy-2-methyl-4-pyrone,Cc1c(c(=O)cco1)O,163,8066,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10735,Alfa Aesar,2,161.5,163,1.5
+8197,o-tolidine,Cc1cc(ccc1N)c2ccc(c(c2)C)N,130,8106,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17837,Alfa Aesar,2,130,131.5,1.5
+97,1-naphthylacetonitrile,c1ccc2c(c1)cccc2CC#N,34,8277,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06696,Alfa Aesar,2,32.5,34,1.5
+574,"1,3-dihydroxynaphthalene",c1ccc2c(c1)cc(cc2O)O,125,8282,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17739,Alfa Aesar,2,123.5,125,1.5
+7383,isopropyl palmitate,CCCCCCCCCCCCCCCC(=O)OC(C)C,12,8567,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04276,Alfa Aesar,2,12,13.5,1.5
+6794,dibenzyl disulfide,c1ccc(cc1)CSSCc2ccccc2,70,8662,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11850,Alfa Aesar,2,70,71.5,1.5
+15564,Acenaphthylene,c1cc2cccc3C=Cc(c1)c23,91,8807,http://msds.chem.ox.ac.uk/,academic website,2,91,92.5,1.5
+1609,"2,5-dichlorophenylhydrazine",c1cc(c(cc1Cl)NN)Cl,104,8998,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06708,Alfa Aesar,2,102.5,104,1.5
+14957,"1,3-Thiazolidine-4-carboxylic acid",O=C(O)C1CSCN1,195,9546,http://msds.chem.ox.ac.uk/,academic website,2,195,196.5,1.5
+4359,4-(trifluoromethyl)benzoic acid,c1cc(ccc1C(=O)O)C(F)(F)F,221,9572,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14494,Alfa Aesar,2,219.5,221,1.5
+8528,thiophene-2-carboxylic acid,c1cc(sc1)C(=O)O,128,10250,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12514,Alfa Aesar,2,128,129.5,1.5
+5286,4-isopropylbenzoic acid,CC(C)c1ccc(cc1)C(=O)O,119,10363,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20704,Alfa Aesar,2,117.5,119,1.5
+4017,3-hydroxyflavone,c1ccc(cc1)c2c(c(=O)c3ccccc3o2)O,170,10871,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18110,Alfa Aesar,2,170,171.5,1.5
+14981,"1,8-Dinitronaphthalene",[O-][N+](=O)c1cccc2cccc([N+]([O-])=O)c12,171.5,11271,http://msds.chem.ox.ac.uk/,academic website,2,171.5,173,1.5
+14320,"2,2'-dimethylbiphenyl",Cc2ccccc2c1ccccc1C,18,11304,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,18,19.5,1.5
+1711,"2,6-dibromophenol",c1cc(c(c(c1)Br)O)Br,55,11354,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10573,Alfa Aesar,2,55,56.5,1.5
+4118,3-methylquinoline,Cc1cc2ccccc2nc1,15,11432,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13109,Alfa Aesar,2,15,16.5,1.5
+2488,2-chlorophenoxyacetic acid,c1ccc(c(c1)OCC(=O)O)Cl,150,11475,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00926,Alfa Aesar,2,148.5,150,1.5
+15179,"2,5-Dichloro-1,4-benzoquinone",O=C1C=C(Cl)C(=O)C=C1Cl,161.5,11516,http://msds.chem.ox.ac.uk/,academic website,2,160,161.5,1.5
+4418,"4,4'-dihydroxydiphenylmethane",c1cc(ccc1Cc2ccc(cc2)O)O,161,11614,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11417,Alfa Aesar,2,161,162.5,1.5
+3994,3-hydroxy-4-methoxybenzoic acid,COc1ccc(cc1O)C(=O)O,253,12055,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13709,Alfa Aesar,2,251.5,253,1.5
+8348,pyridine n-oxide,c1cc[n+](cc1)[O-],64,12229,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10419,Alfa Aesar,2,64,65.5,1.5
+6183,6-nitropiperonal,c1c(c(cc2c1OCO2)[N+](=O)[O-])C=O,95,12310,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14039,Alfa Aesar,2,93.5,95,1.5
+7180,ethyl indole-3-acetate,CCOC(=O)Cc1c[nH]c2c1cccc2,43,12523,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13474,Alfa Aesar,2,43,44.5,1.5
+6668,"cis-5-norbornene-endo-2,3-dicarboxylic anhydride",C1C2C=CC1C3C2C(=O)OC3=O,166,12668,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24951,Alfa Aesar,2,164.5,166,1.5
+6960,diphenyl phosphate,c1ccc(cc1)OP(=O)(O)Oc2ccccc2,66,12722,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02121,Alfa Aesar,2,66,67.5,1.5
+8139,N-phenylmaleimide,c1ccc(cc1)N2C(=O)C=CC2=O,89,13073,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14616,Alfa Aesar,2,89,90.5,1.5
+15955,"N,N-Dimethyl-2,2-diphenylacetamide",O=C(C(c1ccccc1)c2ccccc2)N(C)C,133.5,13133,http://msds.chem.ox.ac.uk/,academic website,2,133.5,135,1.5
+3031,2-phenylhydroquinone,c1ccc(cc1)c2cc(ccc2O)O,101,13493,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20708,Alfa Aesar,2,101,102.5,1.5
+3487,"3,5-dimethoxybenzoic acid",COc1cc(cc(c1)OC)C(=O)O,184,13693,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14374,Alfa Aesar,2,184,185.5,1.5
+2218,2-bromofluorene,c1ccc-2c(c1)Cc3c2ccc(c3)Br,112,13697,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07589,Alfa Aesar,2,112,113.5,1.5
+6905,dimethyl isophthalate,COC(=O)c1cccc(c1)C(=O)OC,69,14360,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23779,Alfa Aesar,2,67.5,69,1.5
+2126,"2-bromo-4,6-dinitroaniline",c1c(cc(c(c1[N+](=O)[O-])N)Br)[N+](=O)[O-],152,14979,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22905,Alfa Aesar,2,152,153.5,1.5
+5934,5-hydroxyindole,c1cc2c(cc[nH]2)cc1O,109,15244,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00858,Alfa Aesar,2,107.5,109,1.5
+7470,"methyl 2,4-dihydroxybenzoate",COC(=O)c1ccc(cc1O)O,118,15663,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24757,Alfa Aesar,2,118,119.5,1.5
+6294,9-fluorenone oxime,c1ccc2c(c1)-c3ccccc3C2=NO,194,15683,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03950,Alfa Aesar,2,194,195.5,1.5
+6026,5-phenylvaleric acid,c1ccc(cc1)CCCCC(=O)O,59,15886,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10499,Alfa Aesar,2,57.5,59,1.5
+5083,4-ethylresorcinol,CCc1ccc(cc1O)O,97,16931,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21575,Alfa Aesar,2,97,98.5,1.5
+4532,4-acetylbutyric acid,CC(=O)CCCC(=O)O,12,17383,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03978,Alfa Aesar,2,12,13.5,1.5
+4177,3-phenoxybenzoic acid,c1ccc(cc1)Oc2cccc(c2)C(=O)O,148,18409,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14831,Alfa Aesar,2,148,149.5,1.5
+4710,4-bromo-2-chlorophenol,c1cc(c(cc1Br)Cl)O,49,18707,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24803,Alfa Aesar,2,49,50.5,1.5
+15147,"2,3-Dimethoxybenzonitrile",COc1cccc(C#N)c1OC,44.5,20548,http://msds.chem.ox.ac.uk/,academic website,2,44.5,46,1.5
+8602,tribenzylamine,c1ccc(cc1)CN(Cc2ccccc2)Cc3ccccc3,93,22739,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23797,Alfa Aesar,2,91.5,93,1.5
+4049,3-methoxy-4-methylaniline,Cc1ccc(cc1OC)N,58,25942,http://www.alfa.com/en/GP100W.pgm?DSSTK=H50362,Alfa Aesar,2,56.5,58,1.5
+12862,FTHALIDE,Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl,208,31144,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4444,2,208,209.5,1.5
+1108,"2,2':5',2''-terthiophene",c1cc(sc1)c2ccc(s2)c3cccs3,92,58578,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16748,Alfa Aesar,2,92,93.5,1.5
+8182,octamethylcyclotetrasilazane,C[Si]1(N[Si](N[Si](N[Si](N1)(C)C)(C)C)(C)C)C,96,59489,http://www.alfa.com/en/GP100W.pgm?DSSTK=L16563,Alfa Aesar,2,96,97.5,1.5
+14337,"1,4-dimethoxy-2-nitrobenzene",COc1ccc(cc1[N+]([O-])=O)OC,71,60006,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,71,72.5,1.5
+1469,"2,4-dichlorobenzoyl chloride",c1cc(c(cc1Cl)Cl)C(=O)Cl,18,60012,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20815,Alfa Aesar,2,16.5,18,1.5
+4394,"4,4-bis(4-hydroxyphenyl)valeric acid",CC(CCC(=O)O)(c1ccc(cc1)O)c2ccc(cc2)O,173,60518,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14338,Alfa Aesar,2,171.5,173,1.5
+5138,4-fluoro-3-nitroaniline,c1cc(c(cc1N)[N+](=O)[O-])F,96,61087,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15371,Alfa Aesar,2,96,97.5,1.5
+3185,3-(trifluoromethyl)benzonitrile,c1cc(cc(c1)C(F)(F)F)C#N,16,61101,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17029,Alfa Aesar,2,14.5,16,1.5
+1096,"2,2,3,3,4,4-hexafluoro-1,5-pentanediol",C(C(C(C(CO)(F)F)(F)F)(F)F)O,78,61148,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21917,Alfa Aesar,2,78,79.5,1.5
+5177,4-fluorostyrene,C=Cc1ccc(cc1)F,-36,61200,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14775,Alfa Aesar,2,-36,-34.5,1.5
+6069,6-azauracil,c1c(=O)[nH]c(=O)[nH]n1,276,61352,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14389,Alfa Aesar,2,274.5,276,1.5
+5002,4-chromanone,c1ccc2c(c1)C(=O)CCO2,38,61418,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11242,Alfa Aesar,2,36.5,38,1.5
+2851,2-methoxyphenyl benzoate,COc1ccccc1OC(=O)c2ccccc2,59,61569,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08544,Alfa Aesar,2,57.5,59,1.5
+12826,Opianyl,O=C1OCc2ccc(OC)c(OC)c21,101,61717,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4408,2,101,102.5,1.5
+423,"1,7-dihydroxynaphthalene",c1cc2ccc(cc2c(c1)O)O,182,61739,http://www.alfa.com/en/GP100W.pgm?DSSTK=H28261,Alfa Aesar,2,180.5,182,1.5
+6855,diethyl sulfone,CCS(=O)(=O)CC,72,62226,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17439,Alfa Aesar,2,72,73.5,1.5
+1635,"2',5'-dihydroxypropiophenone",CCC(=O)c1cc(ccc1O)O,98,63495,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12912,Alfa Aesar,2,96.5,98,1.5
+94,1-n-hexyltheobromine,CCCCCCn1c(=O)c2c(ncn2C)n(c1=O)C,81,63738,http://www.alfa.com/en/GP100W.pgm?DSSTK=L13597,Alfa Aesar,2,81,82.5,1.5
+14424,4-butoxybenzoic_acid,O=C(O)c1ccc(OCCCC)cc1,147,65785,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,147,148.5,1.5
+7197,ethyl oxanilate,CCOC(=O)C(=O)Nc1ccccc1,67,66460,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23285,Alfa Aesar,2,65.5,67,1.5
+7294,hexamethyldisilane,C[Si](C)(C)[Si](C)(C)C,12,66675,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13155,Alfa Aesar,2,12,13.5,1.5
+1966,2-amino-4-methylthiazole,Cc1csc(n1)N,44,66754,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14847,Alfa Aesar,2,44,45.5,1.5
+750,"1,18-octadecanedicarboxylic acid",C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O,127,68030,http://www.alfa.com/en/GP100W.pgm?DSSTK=42004,Alfa Aesar,2,125.5,127,1.5
+3355,"3,4-dimethylbenzophenone",Cc1ccc(cc1C)C(=O)c2ccccc2,46,68247,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20965,Alfa Aesar,2,46,47.5,1.5
+15033,1H-Benzotriazol-1-ol,On2nnc1ccccc12,159,68282,http://msds.chem.ox.ac.uk/,academic website,2,157.5,159,1.5
+15358,"3,5-Di-tert-butyl-1,2-benzoquinone",O=C1C(=CC(=CC1=O)C(C)(C)C)C(C)(C)C,113.5,69366,http://msds.chem.ox.ac.uk/,academic website,2,113.5,115,1.5
+6598,butyric acid hydrazide,CCCC(=O)NN,44,69525,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01971,Alfa Aesar,2,44,45.5,1.5
+12755,4-(4-methoxyphenyl)butanoic acid,O=C(O)CCCc1ccc(OC)cc1,59,70652,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4337,2,57.5,59,1.5
+1870,2-acetyl-5-methylthiophene,Cc1ccc(s1)C(=O)C,26,75479,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11282,Alfa Aesar,2,26,27.5,1.5
+4771,4-bromo-3-methyl-1h-pyrazole,Cc1c(c[nH]n1)Br,75,75563,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20069,Alfa Aesar,2,75,76.5,1.5
+5690,5-amino-1h-indazole,c1cc2c(cc1N)cn[nH]2,175,79400,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06705,Alfa Aesar,2,175,176.5,1.5
+1786,"2,6-difluorophenol",c1cc(c(c(c1)F)O)F,38,85185,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16034,Alfa Aesar,2,38,39.5,1.5
+6768,desyl chloride,c1ccc(cc1)C(C(=O)c2ccccc2)Cl,67,86040,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21778,Alfa Aesar,2,67,68.5,1.5
+12703,Terebinic Acid,O=C1OC(C)(C)C(C1)C(=O)O,176,91750,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4285,2,174.5,176,1.5
+15808,Ethylphosphonic acid,CCP(=O)(O)O,61.5,177126,http://msds.chem.ox.ac.uk/,academic website,2,60,61.5,1.5
+1058,2-(trifluoromethyl)acrylic acid,C=C(C(=O)O)C(F)(F)F,50,510851,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22443,Alfa Aesar,2,50,51.5,1.5
+12334,"2,3-Diphenylacrylic acid",O=C(O)C(=Cc1ccccc1)c1ccccc1,171,610579,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-3916,2,171,172.5,1.5
+6067,6-aza-2-thiothymine,Cc1c(=O)[nH]c(=S)[nH]n1,220,1061203,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14167,Alfa Aesar,2,218.5,220,1.5
+15313,"2-Nitrobenzene-1,4-diamine",O=[N+]([O-])c1cc(N)ccc1N,138.5,3542441,http://msds.chem.ox.ac.uk/,academic website,2,138.5,140,1.5
+4448,"4',5,7-trihydroxyisoflavone",c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O,300,4444448,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14171,Alfa Aesar,2,300,301.5,1.5
+5668,"5,7-dihydroxyflavone",c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O,287,4444926,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14178,Alfa Aesar,2,285.5,287,1.5
+25628,stirofos,Clc1cc(C(=CCl)OP(=O)(OC)OC)c(Cl)cc1Cl,97.5,4447527,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,96,97.5,1.5
+25654,"benzaldehyde, oxime, (z)-",ON=Cc1ccccc1,36.5,4482130,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,35,36.5,1.5
+14748,(13Z)-Docos-13-enamide,NC(=O)CCCCCCCCCCC/C=CCCCCCCCC,79,4517399,http://msds.chem.ox.ac.uk/,academic website,2,77.5,79,1.5
+6430,benzo[b]furan-2-carboxylic acid,c1ccc2c(c1)cc(o2)C(=O)O,194,10778469,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15579,Alfa Aesar,2,192.5,194,1.5
+3575,3-acetylpyridine,CC(=O)c1cccnc1,12,13856009,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14246,Alfa Aesar,2,12,13.5,1.5
+7852,"N,N-dimethyl-3-nitroaniline",CN(C)c1cccc(c1)[N+](=O)[O-],59,21168823,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00401,Alfa Aesar,2,59,60.5,1.5
+5663,"5,6-dimethylbenzimidazole",Cc1cc2c(cc1C)nc[nH]2,204,655,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07469,Alfa Aesar,3,204,205.5,1.5
+16048,Palmitic acid,O=C(O)CCCCCCCCCCCCCCC,62.5,960,http://msds.chem.ox.ac.uk/,academic website,3,61,62.5,1.5
+8746,acemetacin,COc3ccc2n(C(=O)c1ccc(Cl)cc1)c(C)c(CC(=O)OCC(O)=O)c2c3,150,1904,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1192,3,150,151.5,1.5
+5665,"5,7-dichloro-8-hydroxyquinoline",c1cc2c(cc(c(c2nc1)O)Cl)Cl,181,2621,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23809,Alfa Aesar,3,179.5,181,1.5
+16787,Ethacrynic acid,Clc1c(ccc(OCC(=O)O)c1Cl)C(=O)C(=C)CC,122.5,3163,http://www.drugbank.ca/drugs/DB00903,DrugBank,3,121,122.5,1.5
+15024,"1-Ethyl-1H-pyrrole-2,5-dione",O=C1C=CC(=O)N1CC,44,4209,http://msds.chem.ox.ac.uk/,academic website,3,44,45.5,1.5
+15863,Iodoacetic acid,ICC(=O)O,81,5050,http://msds.chem.ox.ac.uk/,academic website,3,81,82.5,1.5
+8996,tolazamide,Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2,170,5302,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1442,3,170,171.5,1.5
+2196,2-bromoacetophenone,c1ccc(cc1)C(=O)CBr,50,6023,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15576,Alfa Aesar,3,49,50.5,1.5
+13589,1-ethynyl-1-cyclohexanol,C#CC1(O)CCCCC1,33,6277,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,31.5,33,1.5
+14674,p-bromobenzophenone,O=C(c1ccc(Br)cc1)c2ccccc2,82,6763,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,81,82.5,1.5
+14262,4-tert-butylbenzoic_acid,CC(C)(C)c1ccc(cc1)C(=O)O,165,7125,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,164.5,166,1.5
+6686,cyanoacetamide,C(C#N)C(=O)N,120,7610,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12482,Alfa Aesar,3,120,121.5,1.5
+15418,"4,5,6,7-Tetrachloro-2-benzofuran-1,3-dione",O=C1OC(=O)c2c1c(Cl)c(Cl)c(Cl)c2Cl,255.5,8023,http://msds.chem.ox.ac.uk/,academic website,3,254.5,256,1.5
+7328,indole-3-butyric acid,c1ccc2c(c1)c(c[nH]2)CCCC(=O)O,123,8298,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15260,Alfa Aesar,3,123,124.5,1.5
+14562,p-chlorobenzophenone,O=C(c1ccc(Cl)cc1)c2ccccc2,76,8331,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,76,77.5,1.5
+1694,"2,6-diaminopyridine",c1cc(nc(c1)N)N,120,8528,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12295,Alfa Aesar,3,120,121.5,1.5
+15293,2-Methylfuran,Cc1ccco1,-89,10340,http://msds.chem.ox.ac.uk/,academic website,3,-89,-87.5,1.5
+13807,"1,4-benzenedimethanol",OCc1ccc(CO)cc1,118,11022,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,117.5,119,1.5
+747,"1,1'-bi(2-naphthol)",c1ccc2c(c1)ccc(c2c3c4ccccc4ccc3O)O,217,11269,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11182,Alfa Aesar,3,215.5,217,1.5
+14533,p-tolyl_benzoate,O=C(Oc1ccc(C)cc1)c2ccccc2,70,11468,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,3,70,71.5,1.5
+14721,"1,4-diiodobenzene",Ic1ccc(I)cc1,131,11708,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,130,131.5,1.5
+8908,thozalinone,CN(C)C1=NC(=O)C(O1)c2ccccc2,133,12082,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1354,3,133,134.5,1.5
+5566,4-picoline n-oxide,Cc1cc[n+](cc1)[O-],184,13257,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17330,Alfa Aesar,3,184,185.5,1.5
+13922,p-vinylbenzoic_acid,OC(=O)c1ccc(C=C)cc1,142,13476,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,142,143.5,1.5
+14394,"2,6-dichlorobenzamide",O=C(N)c1c(Cl)cccc1Cl,198,15359,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,197.5,199,1.5
+14294,4-acetoxybenzoic_acid,O=C(C)Oc1ccc(cc1)C(=O)O,194,15983,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,192.5,194,1.5
+15171,"2,4-Dimethoxyaniline",Nc1ccc(cc1OC)OC,33.5,16685,http://msds.chem.ox.ac.uk/,academic website,3,33.5,35,1.5
+13983,phenoxyacetic_acid,O=C(O)COc1ccccc1,100,18107,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,98.5,100,1.5
+8824,flupirtine,CCOC(=O)Nc2ccc(NCc1ccc(F)cc1)nc2N,114,48119,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1270,3,114,115.5,1.5
+13687,4-cyanobenzaldehyde,O=Cc1ccc(C#N)cc1,102,59433,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,100.5,102,1.5
+13759,2-hydroxyacetophenone,O=C(CO)c1ccccc1,6,61765,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,4.5,6,1.5
+13995,3-nitrobenzyl_alcohol,O=[N+]([O-])c1cc(CO)ccc1,32,62479,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,30.5,32,1.5
+27869,boc-glycine,O=C(OC(C)(C)C)NCC(=O)O,88.5,70660,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11579&rnd=267109864,Alfa Aesar,3,87.5,89,1.5
+15434,"4-Amino-2,6-dichlorophenol",Clc1cc(N)cc(Cl)c1O,168.5,72291,http://msds.chem.ox.ac.uk/,academic website,3,167,168.5,1.5
+14239,4-cyclohexylaniline,Nc1ccc(cc1)C2CCCCC2,53,72918,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,53,54.5,1.5
+14801,"(2R,3S)-Butane-2,3-diol",C[C@@H](O)[C@H](C)O,33,190756,http://msds.chem.ox.ac.uk/,academic website,3,33,34.5,1.5
+13587,"trans-1,4-dichloro-2-butene",ClCC=CCCl,2,557415,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,2,3.5,1.5
+13969,p-methoxybenzamide,COc1ccc(cc1)C(N)=O,165,10256859,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,165,166.5,1.5
+15369,3-Anilinophenol,Oc2cccc(Nc1ccccc1)c2,81.5,21106124,http://msds.chem.ox.ac.uk/,academic website,3,80,81.5,1.5
+15441,4-Aminophenol,Nc1ccc(O)cc1,189,392,http://msds.chem.ox.ac.uk/,academic website,4,187.5,189,1.5
+4399,"4,4'-diaminodiphenyl sulfone",c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)N,177,2849,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18976,Alfa Aesar,4,175.5,177,1.5
+14873,"1,1',1'',1'''-[Disulfanediylbis(carbonothioylnitrilo)]tetraethane",CCN(CC)C(=S)SSC(=S)N(CC)CC,70,3005,http://msds.chem.ox.ac.uk/,academic website,4,70,71.5,1.5
+15031,1H-Benzimidazole,c1cccc2ncnc12,171,5593,http://msds.chem.ox.ac.uk/,academic website,4,170.5,172,1.5
+15906,Methyl acrylate,C=CC(=O)OC,-75,7022,http://msds.chem.ox.ac.uk/,academic website,4,-76.5,-75,1.5
+6703,cyclohexanecarboxylic acid,C1CCC(CC1)C(=O)O,31,7135,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14693,Alfa Aesar,4,30,31.5,1.5
+13806,m-nitroaniline,O=[N+]([O-])c1cccc(N)c1,114,7145,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,112.5,114,1.5
+15849,"Hexane-2,5-dione",CC(=O)CCC(C)=O,-7,7744,http://msds.chem.ox.ac.uk/,academic website,4,-7,-5.5,1.5
+15483,"4-Methylbenzene-1,2-diamine",Cc1cc(N)c(N)cc1,89.5,9908,http://msds.chem.ox.ac.uk/,academic website,4,88,89.5,1.5
+15845,Hexan-2-one,CC(=O)CCCC,-57,11095,http://msds.chem.ox.ac.uk/,academic website,4,-57,-55.5,1.5
+15576,Adenosine,Nc3ncnc2c3ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,234,54923,http://msds.chem.ox.ac.uk/,academic website,4,234,235.5,1.5
+16166,Trichloroacetic acid,ClC(Cl)(Cl)C(=O)O,57,10772050,http://msds.chem.ox.ac.uk/,academic website,4,56,57.5,1.5
+15661,Chloroacetic acid,ClCC(=O)O,63,10772140,http://msds.chem.ox.ac.uk/,academic website,4,61.5,63,1.5
+15599,"Benzene-1,2-diamine",Nc1ccccc1N,101.5,13837582,http://msds.chem.ox.ac.uk/,academic website,4,101,102.5,1.5
+15044,1-Iodo-3-nitrobenzene,Ic1cccc(c1)[N+](=O)[O-],37,21106127,http://msds.chem.ox.ac.uk/,academic website,4,37,38.5,1.5
+15487,4-Methylbenzonitrile,N#Cc1ccc(C)cc1,29,21106167,http://msds.chem.ox.ac.uk/,academic website,4,28,29.5,1.5
+15478,4-Methoxybenzoic acid,COc1ccc(cc1)C(=O)O,183.5,10181338,http://msds.chem.ox.ac.uk/,academic website,6,183.5,185,1.5
+27994,DCC,N(=C=N\C1CCCCC1)\C2CCCCC2,34.5,10408,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10973&rnd=155635834,Alfa Aesar,7,34.5,36,1.5
+2790,2-mercapto-1-methylimidazole,Cn1ccnc1S,146,1131173,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13094,Alfa Aesar,8,145.5,147,1.5
+8786,carbamazepine,NC(=O)N2c1ccccc1C=Cc3ccccc23,190,2457,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1232,9,190,191.5,1.5
+15077,1-Phenylethanone,CC(=O)c1ccccc1,19,7132,http://msds.chem.ox.ac.uk/,academic website,9,19,20.5,1.5
+15673,Cyanamide,N#CN,44,9480,http://msds.chem.ox.ac.uk/,academic website,3,44,45.56,1.56
+27737,Acenaphthene,C1CC2=CC=CC3=C2C1=CC=C3,95,6478,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,93.4,95,1.6
+15458,4-Ethoxyaniline,CCOc1ccc(N)cc1,3,21106155,http://msds.chem.ox.ac.uk/,academic website,4,2.4,4,1.6
+4230,4-(2-aminoethyl)morpholine,C1COCCN1CCN,24,361265,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21365,Alfa Aesar,2,24,25.6,1.6
+27478,"1,3,5-Trichlorobenzene",C1=C(C=C(C=C1Cl)Cl)Cl,64,7662,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,63.4,65,1.6
+13738,isophthalaldehyde,O=Cc1cccc(C=O)c1,89,32002,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,87.85,89.5,1.65
+15559,9-Methyl-9H-carbazole,Cn3c1ccccc1c2ccccc23,91,14413,http://msds.chem.ox.ac.uk/,academic website,2,89.34,91,1.66
+16817,Aprobarbital,O=C1NC(=O)NC(=O)C1(CC=C)C(C)C,141,6221,http://www.drugbank.ca/drugs/DB01352,DrugBank,3,141,142.7,1.7
+27710,"4,4'-DDT",C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,110,2928,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),11,108.3,110,1.7
+13797,trans-decahydronaphthalene,C1CC[C@H]2CCCC[C@@H]2C1,-32,10265270,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,-32,-30.3,1.7
+6828,diethyl acetamidomalonate,CCOC(=O)C(C(=O)OCC)NC(=O)C,98,13422,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14048,Alfa Aesar,2,96.3,98,1.7
+5533,4-pentynoic acid,C#CCCC(=O)O,56,21069,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09282,Alfa Aesar,2,56,57.7,1.7
+749,"1,12-dodecanediol",C(CCCCCCO)CCCCCO,83,72056,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22885,Alfa Aesar,2,81.3,83,1.7
+15319,2-Nitropropane,CC(C)[N+]([O-])=O,-93,387,http://msds.chem.ox.ac.uk/,academic website,3,-93,-91.3,1.7
+14961,"1,4-Benzoquinone",O=C1C=CC(=O)C=C1,114,4489,http://msds.chem.ox.ac.uk/,academic website,4,114,115.7,1.7
+16132,tert-Butylbenzene,CC(C)(C)c1ccccc1,-59.5,7088,http://msds.chem.ox.ac.uk/,academic website,4,-59.5,-57.8,1.7
+16396,Alprazolam,Clc1cc2C(=NCc3nnc(C)n3c2cc1)c4ccccc4,228.25,2034,http://www.drugbank.ca/drugs/DB00404,DrugBank,2,228.25,230,1.75
+18101,"cyclopentane, 1,2,4-trimethyl-, (1.alpha.,2.alph",CC1CC(C)C(C)C1,-132.6,16800,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,3,-132.6,-130.8,1.8
+6258,8-hydroxy-2-methylquinoline,Cc1ccc2cccc(c2n1)O,72,12669,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06989,Alfa Aesar,2,72,73.8,1.8
+6731,cyclopentanone oxime,C1CCC(=NO)C1,56,13844,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24961,Alfa Aesar,2,56,57.8,1.8
+14199,2-chloro-6-nitrotoluene,Cc1c(cccc1Cl)[N+]([O-])=O,36,6484,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,36,37.8,1.8
+14446,"methyl_3,4-dimethoxybenzoate",COc1cc(ccc1OC)C(=O)OC,60,21159598,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,59,60.8,1.8
+14230,"a,a'-dichloro-m-xylene",ClCc1cccc(CCl)c1,36,21168838,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,34.2,36,1.8
+15878,Lauric acid,O=C(O)CCCCCCCCCCC,45,3756,http://msds.chem.ox.ac.uk/,academic website,4,43.2,45,1.8
+15618,Biacetyl,CC(=O)C(C)=O,-3,630,http://msds.chem.ox.ac.uk/,academic website,3,-3,-1.2,1.8
+16038,Octadecafluorooctane,FC(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,-25,9018,http://msds.chem.ox.ac.uk/,academic website,2,-25,-23.2,1.8
+922,(1R)-camphor,C[C@@]12CC[C@@H](C1(C)C)CC2=O,178,139902,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10708,Alfa Aesar,2,178,179.8,1.8
+8900,spiperone,Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4,190,5075,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1346,3,190,191.8,1.8
+3138,3-(4-hydroxyphenyl)propionic acid,c1cc(ccc1CCC(=O)O)O,129,9965,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14567,Alfa Aesar,3,129,130.8,1.8
+14726,"2,4,6-triiodophenol",Ic1cc(I)c(O)c(I)c1,158,11369,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,158,159.8,1.8
+838,1-(2-hydroxyethyl)piperidine,C1CCN(CC1)CCO,16,17221,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23816,Alfa Aesar,2,16,17.9,1.9
+6886,"dimethyl 1,10-decanedicarboxylate",COC(=O)CCCCCCCCCCC(=O)OC,30,67007,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08757,Alfa Aesar,2,30,31.9,1.9
+15987,N-Cyclohexylcyclohexanamine,C1CCCCC1NC2CCCCC2,-1,7301,http://msds.chem.ox.ac.uk/,academic website,4,-2,-0.1,1.9
+15895,Methanethiol,CS,-121,855,http://msds.chem.ox.ac.uk/,academic website,2,-123,-121,2
+7004,D-pantolactone,CC1(COC(=O)C1O)C,90,964,http://www.alfa.com/en/GP100W.pgm?DSSTK=L15983,Alfa Aesar,2,90,92,2
+15393,3-Nitropropanoic acid,[O-][N+](=O)CCC(=O)O,64,1615,http://msds.chem.ox.ac.uk/,academic website,2,62,64,2
+2355,2-chloro-4-nitrobenzamide,c1cc(c(cc1[N+](=O)[O-])Cl)C(=O)N,170,1991,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19702,Alfa Aesar,2,170,172,2
+6923,dimethyl tetrachloroterephthalate,COC(=O)c1c(c(c(c(c1Cl)Cl)C(=O)OC)Cl)Cl,157,2839,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08800,Alfa Aesar,2,155,157,2
+6788,dibenzothiophene,c1ccc2c(c1)c3ccccc3s2,99,2915,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12288,Alfa Aesar,2,97,99,2
+3521,"3,5-dinitrobenzamide",c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N,182,4355,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21865,Alfa Aesar,2,182,184,2
+8976,penbutolol,CC(C)(C)NCC(O)COc1ccccc1C2CCCC2,68,4562,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1422,2,68,70,2
+2319,"2-chloro-4,6-bis(ethylamino)-1,3,5-triazine",CCNc1nc(nc(n1)Cl)NCC,228,5027,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03947,Alfa Aesar,2,226,228,2
+8993,testosterone,CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4O,153,5215,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1439,2,153,155,2
+16147,Tetraphene,c1c4ccccc4cc3c1ccc2ccccc23,158,5739,http://msds.chem.ox.ac.uk/,academic website,2,158,160,2
+2063,2-benzoxazolinone,c1ccc2c(c1)[nH]c(=O)o2,140,5820,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19378,Alfa Aesar,2,138,140,2
+15227,2-Aminoethanethiol,NCCS,96,5834,http://msds.chem.ox.ac.uk/,academic website,2,96,98,2
+1080,"2,2,2-tribromoethanol",C(C(Br)(Br)Br)O,79,6160,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18706,Alfa Aesar,2,79,81,2
+5642,"5,5-dimethylhydantoin",CC1(C(=O)NC(=O)N1)C,176,6246,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03388,Alfa Aesar,2,176,178,2
+4978,4-chlorodiphenyl sulfone,c1ccc(cc1)S(=O)(=O)c2ccc(cc2)Cl,92,6369,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25524,Alfa Aesar,2,92,94,2
+157,1-indanone,c1ccc2c(c1)CCC2=O,40,6479,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11056,Alfa Aesar,2,40,42,2
+6962,diphenyl phthalate,c1ccc(cc1)OC(=O)c2ccccc2C(=O)Oc3ccccc3,75,6520,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14449,Alfa Aesar,2,73,75,2
+2065,2-benzoylbenzoic acid,c1ccc(cc1)C(=O)c2ccccc2C(=O)O,129,6554,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13281,Alfa Aesar,2,127,129,2
+5996,5-methylsalicylic acid,Cc1ccc(c(c1)C(=O)O)O,153,6707,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20040,Alfa Aesar,2,151,153,2
+1505,"2',4'-dihydroxyacetophenone",CC(=O)c1ccc(cc1O)O,144,6724,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12066,Alfa Aesar,2,144,146,2
+2914,2-methylbenzyl bromide,Cc1ccccc1CBr,19,6726,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21717,Alfa Aesar,2,19,21,2
+1300,"2,3-dihydroxynaphthalene",c1ccc2cc(c(cc2c1)O)O,164,6824,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11307,Alfa Aesar,2,162,164,2
+1677,"2,5-diphenyloxazole",c1ccc(cc1)c2cnc(o2)c3ccccc3,72,6838,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10654,Alfa Aesar,2,72,74,2
+1662,"2,5-dimethylbenzothiazole",Cc1ccc2c(c1)nc(s2)C,40,6957,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14830,Alfa Aesar,2,38,40,2
+561,"1,3-di-o-tolylguanidine",Cc1ccccc1NC(=N)Nc2ccccc2C,177,7056,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25127,Alfa Aesar,2,177,179,2
+1730,"2,6-dichloro-4-nitroaniline",c1c(cc(c(c1Cl)N)Cl)[N+](=O)[O-],189,7152,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24283,Alfa Aesar,2,189,191,2
+5510,4-nitrostyrene,C=Cc1ccc(cc1)[N+](=O)[O-],27,7201,http://www.alfa.com/en/GP100W.pgm?DSSTK=H30118,Alfa Aesar,2,27,29,2
+15022,1-Ethoxy-4-nitrobenzene,CCOc1ccc(cc1)[N+]([O-])=O,58,7214,http://msds.chem.ox.ac.uk/,academic website,2,58,60,2
+2525,2-cyanopyridine,c1ccnc(c1)C#N,27,7241,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12900,Alfa Aesar,2,27,29,2
+950,2-(3-chlorophenoxy)propionic acid,CC(C(=O)O)Oc1cccc(c1)Cl,115,7261,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08311,Alfa Aesar,2,113,115,2
+3130,"3-(4-chlorophenoxy)-1,2-propanediol",c1cc(ccc1OCC(CO)O)Cl,80,7411,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17386,Alfa Aesar,2,78,80,2
+3855,3-chloropropionic acid,C(CCl)C(=O)O,39,7611,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21744,Alfa Aesar,2,39,41,2
+3226,"3,3'-thiodipropionic acid",C(CSCCC(=O)O)C(=O)O,131,7805,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17220,Alfa Aesar,2,129,131,2
+7208,ethyl stearate,CCCCCCCCCCCCCCCCCC(=O)OCC,35,7830,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16807,Alfa Aesar,2,33,35,2
+6250,8-amino-2-naphthol,c1cc2ccc(cc2c(c1)N)O,208,8055,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19404,Alfa Aesar,2,206,208,2
+2911,2-methylbenzothiazole,Cc1nc2ccccc2s1,12,8138,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13427,Alfa Aesar,2,12,14,2
+2446,2-chloroanthraquinone,c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)Cl,209,8235,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22938,Alfa Aesar,2,209,211,2
+1508,"2,4-dihydroxybenzophenone",c1ccc(cc1)C(=O)c2ccc(cc2O)O,146,8254,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13749,Alfa Aesar,2,144,146,2
+8394,resorcinol monobenzoate,c1ccc(cc1)C(=O)Oc2cccc(c2)O,132,8366,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19150,Alfa Aesar,2,132,134,2
+7836,"N,N'-dibenzylethylenediamine",c1ccc(cc1)CNCCNCc2ccccc2,24,8463,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03540,Alfa Aesar,2,24,26,2
+15462,4H-Cyclopenta[def]phenanthrene,c1cc2cccc3Cc4cccc1c4c23,116,8793,http://msds.chem.ox.ac.uk/,academic website,2,114,116,2
+6445,benzo[h]quinoline,c1ccc2c(c1)ccc3c2nccc3,50,8836,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17794,Alfa Aesar,2,50,52,2
+5142,4'-fluoroacetanilide,CC(=O)Nc1ccc(cc1)F,152,9225,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18974,Alfa Aesar,2,152,154,2
+2608,2-fluoro-4-nitrophenol,c1cc(c(cc1[N+](=O)[O-])F)O,119,9442,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13134,Alfa Aesar,2,119,121,2
+1065,2-(trifluoromethyl)benzoic acid,c1ccc(c(c1)C(=O)O)C(F)(F)F,109,9515,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16093,Alfa Aesar,2,109,111,2
+3935,3-fluoro-4-methylaniline,Cc1ccc(cc1F)N,33,9563,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14484,Alfa Aesar,2,31,33,2
+15541,7-Isopropyl-1-methylphenanthrene,CC(C)c2cc3ccc1c(cccc1C)c3cc2,99,9805,http://msds.chem.ox.ac.uk/,academic website,2,99,101,2
+383,18-pentatriacontanone,CCCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCCC,87,10009,http://www.alfa.com/en/GP100W.pgm?DSSTK=41445,Alfa Aesar,2,87,89,2
+1196,"2',3',4'-trihydroxyacetophenone",CC(=O)c1ccc(c(c1O)O)O,171,10256,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14364,Alfa Aesar,2,171,173,2
+2441,2'-chloroacetanilide,CC(=O)Nc1ccccc1Cl,87,10322,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14711,Alfa Aesar,2,87,89,2
+7429,maleimide,C1=CC(=O)NC1=O,92,10471,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13135,Alfa Aesar,2,92,94,2
+2966,2'-nitroacetanilide,CC(=O)Nc1ccccc1[N+](=O)[O-],92,10619,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16677,Alfa Aesar,2,92,94,2
+6539,bis(2-methoxyphenyl) carbonate,COc1ccccc1OC(=O)Oc2ccccc2OC,87,10633,http://www.alfa.com/en/GP100W.pgm?DSSTK=L12825,Alfa Aesar,2,87,89,2
+442,"1,5-dimethylnaphthalene",Cc1cccc2c1cccc2C,80,10831,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16819,Alfa Aesar,2,80,82,2
+3849,3-chlorophenoxyacetic acid,c1cc(cc(c1)Cl)OCC(=O)O,108,11013,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00939,Alfa Aesar,2,108,110,2
+8022,N-butylurea,CCCCNC(=O)N,95,11107,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02854,Alfa Aesar,2,95,97,2
+6779,diallyl sulfide,C=CCSCC=C,-83,11128,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10971,Alfa Aesar,2,-85,-83,2
+2876,2-methyl-3-nitroaniline,Cc1c(cccc1[N+](=O)[O-])N,90,11290,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10347,Alfa Aesar,2,90,92,2
+6744,dansyl chloride,CN(C)c1cccc2c1cccc2S(=O)(=O)Cl,72,11308,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13828,Alfa Aesar,2,70,72,2
+6267,8-nitroquinoline,c1cc2cccnc2c(c1)[N+](=O)[O-],88,11337,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23574,Alfa Aesar,2,88,90,2
+1582,"2,5-dibromobenzoic acid",c1cc(c(cc1Br)C(=O)O)Br,155,11398,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15077,Alfa Aesar,2,155,157,2
+5720,5-aminoquinoline,c1cc(c2cccnc2c1)N,108,11417,http://www.alfa.com/en/GP100W.pgm?DSSTK=L19628,Alfa Aesar,2,108,110,2
+2504,2-chloroquinoline,c1ccc2c(c1)ccc(n2)Cl,36,11434,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23443,Alfa Aesar,2,36,38,2
+14318,"3,3'-dimethylbiphenyl",Cc1cccc(c1)c2cc(C)ccc2,7,11437,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,7,9,2
+14341,"3,5-dinitroaniline",O=[N+]([O-])c1cc(cc(N)c1)[N+]([O-])=O,161,11571,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,161,163,2
+13952,p-formyl_benzoic_acid,OC(=O)c1ccc(C=O)cc1,247,11591,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,245,247,2
+4018,3-hydroxyphenylacetic acid,c1cc(cc(c1)O)CC(=O)O,130,11624,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23563,Alfa Aesar,2,130,132,2
+7250,formic acid hydrazide,C(=O)NN,57,11728,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14901,Alfa Aesar,2,55,57,2
+8648,trimethylacetonitrile,CC(C)(C)C#N,17,11909,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12011,Alfa Aesar,2,15,17,2
+5422,4-methylvaleric acid,CC(C)CCC(=O)O,-35,12067,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15405,Alfa Aesar,2,-35,-33,2
+5974,5-methyl-2-nitrophenol,Cc1ccc(c(c1)O)[N+](=O)[O-],55,12263,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11729,Alfa Aesar,2,53,55,2
+6363,"alpha,alpha-dimethylphenylacetic acid",CC(C)(c1ccccc1)C(=O)O,81,12667,http://www.alfa.com/en/GP100W.pgm?DSSTK=32884,Alfa Aesar,2,79,81,2
+2902,2-methyl-8-nitroquinoline,Cc1ccc2cccc(c2n1)[N+](=O)[O-],138,12858,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03006,Alfa Aesar,2,138,140,2
+6958,diphenyl disulfide,c1ccc(cc1)SSc2ccccc2,60,12861,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12586,Alfa Aesar,2,60,62,2
+15143,"2,3,6-Trichlorophenol",Oc1c(Cl)ccc(Cl)c1Cl,56,13029,http://msds.chem.ox.ac.uk/,academic website,2,56,58,2
+1815,"2,6-dimethyl-4-pyrone",Cc1cc(=O)cc(o1)C,134,13262,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12799,Alfa Aesar,2,132,134,2
+14848,[5-Chloro-2-(methylamino)phenyl](phenyl)methanone,CNc1ccc(Cl)cc1C(=O)c2ccccc2,94,13323,http://msds.chem.ox.ac.uk/,academic website,2,94,96,2
+15562,9-Vinyl-9H-carbazole,C=Cn3c1ccccc1c2ccccc23,63,14414,http://msds.chem.ox.ac.uk/,academic website,2,63,65,2
+15771,Dodecyl(dimethyl)amine oxide,C[N+]([O-])(C)CCCCCCCCCCCC,132.5,14688,http://msds.chem.ox.ac.uk/,academic website,2,130.5,132.5,2
+3074,2-undecanol,CCCCCCCCCC(C)O,2,14700,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14441,Alfa Aesar,2,0,2,2
+3071,2-tridecanol,CCCCCCCCCCCC(C)O,25,14701,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01926,Alfa Aesar,2,23,25,2
+4064,3-methoxyphenylacetic acid,COc1cccc(c1)CC(=O)O,70,14948,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10951,Alfa Aesar,2,70,72,2
+3292,"3,4-dichlorobenzyl alcohol",c1cc(c(cc1CO)Cl)Cl,38,14956,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13236,Alfa Aesar,2,36,38,2
+2030,2-amino-6-methylpyridine,Cc1cccc(n1)N,43,14991,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10444,Alfa Aesar,2,41,43,2
+13412,4-octyne,CCCC#CCCC,-103,15221,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,-103,-101,2
+14012,"3,4-dimethoxyphenol",COc1cc(O)ccc1OC,83,15420,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,81,83,2
+14388,3-chlorobiphenyl,Clc1cc(ccc1)c2ccccc2,18,15488,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,16,18,2
+1816,"2',6'-dimethylacetanilide",Cc1cccc(c1NC(=O)C)C,181,15753,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25687,Alfa Aesar,2,181,183,2
+1759,"2,6-dichloropyridine",c1cc(nc(c1)Cl)Cl,86,16095,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11364,Alfa Aesar,2,86,88,2
+5519,4-n-octyloxybenzoic acid,CCCCCCCCOc1ccc(cc1)C(=O)O,103,16310,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22659,Alfa Aesar,2,101,103,2
+4445,"4,4'-thiodiphenol",c1cc(ccc1O)Sc2ccc(cc2)O,153,16612,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04308,Alfa Aesar,2,153,155,2
+88,1-octadecanethiol,CCCCCCCCCCCCCCCCCCS,32,16913,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04123,Alfa Aesar,2,30,32,2
+174,1-hexadecanethiol,CCCCCCCCCCCCCCCCS,21,17019,http://www.alfa.com/en/GP100W.pgm?DSSTK=L15099,Alfa Aesar,2,19,21,2
+3409,"3,5-dibromosalicylic acid",c1c(cc(c(c1C(=O)O)O)Br)Br,226,17440,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25642,Alfa Aesar,2,226,228,2
+3804,3-chloro-4-hydroxybenzoic acid,c1cc(c(cc1C(=O)O)Cl)O,169,18708,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12134,Alfa Aesar,2,169,171,2
+1361,"2,4,6-tribromo-3-methylphenol",Cc1c(cc(c(c1Br)O)Br)Br,82,19526,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09183,Alfa Aesar,2,82,84,2
+4597,4-aminobenzhydrazide,c1cc(ccc1C(=O)NN)N,228,20160,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10963,Alfa Aesar,2,226,228,2
+4797,4-bromobenzhydrazide,c1cc(ccc1C(=O)NN)Br,168,20861,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18918,Alfa Aesar,2,166,168,2
+15215,2-[4-(2-Hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate,[O-]S(=O)(=O)CCN1CC[NH+](CC1)CCO,236,22278,http://msds.chem.ox.ac.uk/,academic website,2,234,236,2
+4622,4-benzoylpyridine,c1ccc(cc1)C(=O)c2ccncc2,70,24905,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17945,Alfa Aesar,2,70,72,2
+8905,taurolidine,O=S1(=O)CCN(CN1)CN2CCS(=O)(=O)NC2,154,27486,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1351,2,154,156,2
+549,"1,3-phenylene diisocyanate",c1cc(cc(c1)N=C=O)N=C=O,48,29002,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04642,Alfa Aesar,2,48,50,2
+8026,N-chlorosuccinimide,C1CC(=O)N(C1=O)Cl,148,29129,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10310,Alfa Aesar,2,148,150,2
+5019,4'-cyanoacetanilide,CC(=O)Nc1ccc(cc1)C#N,205,34195,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14941,Alfa Aesar,2,205,207,2
+319,"1-bromo-2,3-dichlorobenzene",c1cc(c(c(c1)Br)Cl)Cl,58,38364,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21904,Alfa Aesar,2,58,60,2
+676,"1,2-dibromo-2,4-dicyanobutane",C(CC(CBr)(C#N)Br)C#N,50,55806,http://www.alfa.com/en/GP100W.pgm?DSSTK=L18725,Alfa Aesar,2,50,52,2
+4831,4-bromothiophenol,c1cc(ccc1S)Br,75,59439,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10555,Alfa Aesar,2,73,75,2
+4827,4'-bromopropiophenone,CCC(=O)c1ccc(cc1)Br,46,59691,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14349,Alfa Aesar,2,46,48,2
+493,"1,4-dibromonaphthalene",c1ccc2c(c1)c(ccc2Br)Br,81,59892,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18171,Alfa Aesar,2,81,83,2
+1467,"2,4'-dichlorobenzophenone",c1ccc(c(c1)C(=O)c2ccc(cc2)Cl)Cl,65,59928,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07648,Alfa Aesar,2,65,67,2
+593,"1,3-dibenzoyloxybenzene",c1ccc(cc1)C(=O)Oc2cccc(c2)OC(=O)c3ccccc3,118,60108,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11983,Alfa Aesar,2,116,118,2
+6414,benzeneboronic acid,B(c1ccccc1)(O)O,217,60191,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14257,Alfa Aesar,2,217,219,2
+4490,"4,6-dichlororesorcinol",c1c(c(cc(c1O)Cl)Cl)O,115,60631,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20500,Alfa Aesar,2,113,115,2
+2414,2-chloro-6-fluorobenzoic acid,c1cc(c(c(c1)Cl)C(=O)O)F,158,61264,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11250,Alfa Aesar,2,158,160,2
+2654,2-fluorobenzamide,c1ccc(c(c1)C(=O)N)F,116,61279,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07870,Alfa Aesar,2,116,118,2
+4554,"4-amino-2,6-dimethylpyrimidine",Cc1cc(nc(n1)C)N,185,61354,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22175,Alfa Aesar,2,183,185,2
+4801,4-bromobenzoyl chloride,c1cc(ccc1C(=O)Cl)Br,40,61790,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03794,Alfa Aesar,2,40,42,2
+6981,di-p-tolyl sulfone,Cc1ccc(cc1)S(=O)(=O)c2ccc(cc2)C,157,62252,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12176,Alfa Aesar,2,157,159,2
+15392,3-Nitrophthalic acid,O=[N+]([O-])c1cccc(c1C(=O)O)C(=O)O,210,62265,http://msds.chem.ox.ac.uk/,academic website,2,210,212,2
+6013,5-nitroisoquinoline,c1cc2cnccc2c(c1)[N+](=O)[O-],108,62303,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15311,Alfa Aesar,2,108,110,2
+7067,ethyl 2-nitrobenzoate,CCOC(=O)c1ccccc1[N+](=O)[O-],28,62340,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19994,Alfa Aesar,2,28,30,2
+5251,4-hydroxyquinoline,c1ccc2c(c1)c(ccn2)O,203,62357,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15859,Alfa Aesar,2,201,203,2
+13803,"1,2-benzenedimethanol",OCc1ccccc1CO,64,62368,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,62,64,2
+6906,dimethyl itaconate,COC(=O)CC(=C)C(=O)OC,36,62453,http://www.alfa.com/en/GP100W.pgm?DSSTK=L12652,Alfa Aesar,2,36,38,2
+7078,"ethyl 3,5-dinitrobenzoate",CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],92,62468,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21582,Alfa Aesar,2,92,94,2
+7745,m-xylylene dibromide,BrCc1cccc(c1)CBr,75,62581,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24959,Alfa Aesar,2,75,77,2
+3000,2-nonadecanone,CCCCCCCCCCCCCCCCCC(=O)C,55,62631,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21178,Alfa Aesar,2,55,57,2
+1003,2-(carboxymethoxy)benzoic acid,c1ccc(c(c1)C(=O)O)OCC(=O)O,189,62668,http://www.alfa.com/en/GP100W.pgm?DSSTK=L13135,Alfa Aesar,2,189,191,2
+8162,N-tetradecanamide,CCCCCCCCCCCCCC(=O)N,106,62698,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22610,Alfa Aesar,2,104,106,2
+1861,2-acetyl-1-naphthol,CC(=O)c1ccc2ccccc2c1O,99,62933,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19532,Alfa Aesar,2,99,101,2
+14378,p-bromobenzyl alcohol,OCc1ccc(Br)cc1,76,63307,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,76,78,2
+6068,6-azathymine,Cc1c(=O)[nH]c(=O)[nH]n1,213,63453,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06762,Alfa Aesar,2,211,213,2
+12802,"5,6-Dichlor-2-benzofuran-1,3-dion",Clc1cc2c(cc1Cl)C(=O)OC2=O,186,63515,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4384,2,186,188,2
+1970,2-amino-4-tert-butylphenol,CC(C)(C)c1ccc(c(c1)N)O,163,64143,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22964,Alfa Aesar,2,161,163,2
+15422,"4,7-Diphenyl-1,10-phenanthroline",c2cc1c(ccnc1c3nccc(c23)c4ccccc4)c5ccccc5,218,65648,http://msds.chem.ox.ac.uk/,academic website,2,218,220,2
+5060,4'-ethoxyacetophenone,CCOc1ccc(cc1)C(=O)C,37,65704,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11031,Alfa Aesar,2,37,39,2
+3532,"3,5-di-tert-butyl-4-hydroxybenzaldehyde",CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C=O,188,65974,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15864,Alfa Aesar,2,186,188,2
+4383,"4,4'-(hexafluoroisopropylidene)diphenol",c1cc(ccc1C(c2ccc(cc2)O)(C(F)(F)F)C(F)(F)F)O,160,66498,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18370,Alfa Aesar,2,160,162,2
+193,1-fluoro-2-nitrobenzene,c1ccc(c(c1)[N+](=O)[O-])F,-8,66528,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13852,Alfa Aesar,2,-8,-6,2
+6560,bis(diphenylphosphino)methane,c1ccc(cc1)P(CP(c2ccccc2)c3ccccc3)c4ccccc4,119,67509,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21112,Alfa Aesar,2,119,121,2
+5240,4-hydroxyindole,c1cc2c(cc[nH]2)c(c1)O,98,67953,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14352,Alfa Aesar,2,98,100,2
+3605,3-amino-4-chlorobenzoic acid,c1cc(c(cc1C(=O)O)N)Cl,216,68579,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12671,Alfa Aesar,2,214,216,2
+15108,"2,2'-(1,4-Phenylene)bis(4-methyl-5-phenyl-1,3-oxazole)",Cc2nc(oc2c1ccccc1)c3ccc(cc3)c4nc(C)c(o4)c5ccccc5,232,68961,http://msds.chem.ox.ac.uk/,academic website,2,232,234,2
+1220,"2,3,5-tribromothiophene",c1c(c(sc1Br)Br)Br,27,69057,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11761,Alfa Aesar,2,27,29,2
+347,1-benzylimidazole,c1ccc(cc1)Cn2ccnc2,71,70309,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00802,Alfa Aesar,2,69,71,2
+2877,2-methyl-3-nitroanisole,Cc1c(cccc1OC)[N+](=O)[O-],53,70915,http://www.alfa.com/en/GP100W.pgm?DSSTK=L18792,Alfa Aesar,2,53,55,2
+7485,methyl 2-amino-5-chlorobenzoate,COC(=O)c1cc(ccc1N)Cl,69,71213,http://www.alfa.com/en/GP100W.pgm?DSSTK=L20187,Alfa Aesar,2,67,69,2
+4058,3-methoxybenzhydrazide,COc1cccc(c1)C(=O)NN,92,72141,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20956,Alfa Aesar,2,92,94,2
+3638,3-aminobenzyl alcohol,c1cc(cc(c1)N)CO,93,72534,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07847,Alfa Aesar,2,93,95,2
+14205,"3,5-dichlorobenzonitrile",Clc1cc(C#N)cc(Cl)c1,64,73125,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,64,66,2
+8531,thiophene-2-sulfonyl chloride,c1cc(sc1)S(=O)(=O)Cl,30,77127,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15553,Alfa Aesar,2,28,30,2
+24240,exo-2-endo-3-norbornanediol,OC2C1CCC(C1)C2O,141,77326,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,139,141,2
+197,1-ethynylcyclopentanol,C#CC1(CCCC1)O,25,78543,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23109,Alfa Aesar,2,25,27,2
+6296,9-fluorenylmethanol,c1ccc2c(c1)-c3ccccc3C2CO,104,81679,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15212,Alfa Aesar,2,104,106,2
+2370,2-chloro-5-(trifluoromethyl)pyridine,c1cc(ncc1C(F)(F)F)Cl,31,83365,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08207,Alfa Aesar,2,31,33,2
+6833,diethyl benzylidenemalonate,CCOC(=O)C(=Cc1ccccc1)C(=O)OCC,30,85490,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00561,Alfa Aesar,2,30,32,2
+1650,"2,5-dimethyl-1,3,4-thiadiazole",Cc1nnc(s1)C,63,87514,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17227,Alfa Aesar,2,63,65,2
+24633,"2,2,4-trimethyl-3-pentanol",CC(C)C(O)C(C)(C)C,-13,96641,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,-13,-11,2
+200,"1-ethylpiperazine-2,3-dione",CCN1CCNC(=O)C1=O,110,97850,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18248,Alfa Aesar,2,108,110,2
+5111,4-fluoro-2-nitrophenol,c1cc(c(cc1F)[N+](=O)[O-])O,75,120011,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15847,Alfa Aesar,2,73,75,2
+680,"1,2-dibenzoylethane",c1ccc(cc1)C(=O)CCC(=O)c2ccccc2,146,120096,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08652,Alfa Aesar,2,144,146,2
+6748,D-biotin,C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,230,149962,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14207,Alfa Aesar,2,230,232,2
+6182,6-nitrophthalide,c1cc2c(cc1[N+](=O)[O-])C(=O)OC2,143,194210,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20375,Alfa Aesar,2,143,145,2
+4028,3-iodobenzaldehyde,c1cc(cc(c1)I)C=O,56,221355,http://www.alfa.com/en/GP100W.pgm?DSSTK=L17447,Alfa Aesar,2,56,58,2
+15136,"2,2'-Thiene-2,5-diylbis(5-tert-butyl-1,3-benzoxazole)",CC(C)(C)c1cc2nc(oc2cc1)c3ccc(s3)c4oc5ccc(cc5n4)C(C)(C)C,199,258050,http://msds.chem.ox.ac.uk/,academic website,2,199,201,2
+7066,ethyl 2-methylthiazole-4-carboxylate,CCOC(=O)c1csc(n1)C,55,258907,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12050,Alfa Aesar,2,55,57,2
+8208,oxindole,c1ccc2c(c1)CC(=O)N2,126,284794,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18764,Alfa Aesar,2,126,128,2
+2685,2-hexynoic acid,CCCC#CC(=O)O,25,287294,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02526,Alfa Aesar,2,25,27,2
+1287,"2,3-difluorobenzoic acid",c1cc(c(c(c1)F)F)C(=O)O,162,328957,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16717,Alfa Aesar,2,162,164,2
+913,(1S)-camphor,C[C@]12CC[C@H](C1(C)C)CC2=O,178,392267,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23469,Alfa Aesar,2,178,180,2
+14798,"(2R,3R)-2,3-Dihydroxysuccinic acid",O=C(O)[C@H](O)[C@@H](O)C(O)=O,171,392277,http://msds.chem.ox.ac.uk/,academic website,2,169,171,2
+1378,"2,4,6-trifluorobenzoic acid",c1c(cc(c(c1F)C(=O)O)F)F,141,453910,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19758,Alfa Aesar,2,141,143,2
+3725,3-bromobenzhydrazide,c1cc(cc(c1)Br)C(=O)NN,156,454393,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19628,Alfa Aesar,2,156,158,2
+1347,"2,4,5-trifluorobenzoic acid",c1c(c(cc(c1F)F)F)C(=O)O,98,454604,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14193,Alfa Aesar,2,98,100,2
+15154,"2,4,5,6-Tetrafluoroisophthalonitrile",Fc1c(C#N)c(F)c(C#N)c(F)c1F,79,528656,http://msds.chem.ox.ac.uk/,academic website,2,77,79,2
+6677,coniferyl alcohol,COc1cc(ccc1O)/C=C/CO,76,1266063,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24949,Alfa Aesar,2,74,76,2
+7875,"N,N'-di-n-butylthiourea",CCCCNC(=S)NCCCC,66,2005824,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16783,Alfa Aesar,2,64,66,2
+11983,"3,17-dipropoxyandrostan-7-one",O=C1CC2CC(OCCC)CCC2(C)C2CCC3(C)C(CCC3OCCC)C12,161,2029604,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-3565,2,161,163,2
+15775,D-Ribose,O[C@@H](C=O)[C@H](O)[C@H](O)CO,82,4470639,http://msds.chem.ox.ac.uk/,academic website,2,82,84,2
+9951,"Benzaldehyde, 4-nitro-, oxime",O=[N+]([O-])c1ccc(cc1)C=NO,130,4523938,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-1533,2,128,130,2
+7367,isonitrosoacetophenone,c1ccc(cc1)C(=O)/C=N/O,127,7840755,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02098,Alfa Aesar,2,127,129,2
+9237,N-p-Tolyl-benzamide,O=C(Nc1ccc(C)cc1)c1ccccc1,156,10274392,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-819,2,156,158,2
+14987,1-[(E)-Phenyldiazenyl]-2-naphthol,Oc3ccc1ccccc1c3/N=N/c2ccccc2,132,10296256,http://msds.chem.ox.ac.uk/,academic website,2,132,134,2
+438,"1,5-pentanediol",C(CCO)CCO,-16,13839441,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13998,Alfa Aesar,2,-18,-16,2
+1110,"2,2'-bipyridine",c1ccnc(c1)c2ccccn2,70,13867714,http://www.alfa.com/en/GP100W.pgm?DSSTK=30569,Alfa Aesar,2,70,72,2
+6757,dehydroacetic acid,CC1=CC(=O)C(C(=O)O1)C(=O)C,111,13887609,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17827,Alfa Aesar,2,109,111,2
+14960,"1,4-Anhydro-6-O-stearoyl-D-glucitol",O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC[C@H](O)[C@H]1O,57,16736467,http://msds.chem.ox.ac.uk/,academic website,2,55,57,2
+4392,"4,4'-bipyridine",c1cnccc1c2ccncc2,113,21105699,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10187,Alfa Aesar,2,111,113,2
+8390,quinoxaline,c1ccc2c(c1)nccn2,30,21106470,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14055,Alfa Aesar,2,28,30,2
+14489,m-bromonitrobenzene,O=[N+]([O-])c1cc(Br)ccc1,54,21111786,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,54,56,2
+1597,"2,5-dichlorobenzaldehyde",c1cc(c(cc1Cl)C=O)Cl,56,21111840,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13525,Alfa Aesar,2,56,58,2
+2262,"2-chloro-1,3-dinitrobenzene",c1cc(c(c(c1)[N+](=O)[O-])Cl)[N+](=O)[O-],86,21242790,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04593,Alfa Aesar,2,86,88,2
+27810,"b-Chlordane, trans-Chlordane",C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,104,21429023,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),2,104,106,2
+1298,"2,3-dihydroxybenzoic acid",c1cc(c(c(c1)O)O)C(=O)O,206,18,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10144,Alfa Aesar,3,204,206,2
+14090,"2,5-dichlorophenol",Clc1ccc(Cl)c(O)c1,57,65,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,57,59,2
+13591,3-hydroxybenzyl_alcohol,OCc1cc(O)ccc1,72,100,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,71,73,2
+8290,pimelic acid,C(CCC(=O)O)CCC(=O)O,104,376,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18495,Alfa Aesar,3,104,106,2
+14037,m-chlorobenzoic_acid,OC(=O)c1cc(Cl)ccc1,156,434,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,156,158,2
+15886,Malic acid,O=C(O)C(O)CC(=O)O,130,510,http://msds.chem.ox.ac.uk/,academic website,3,130,132,2
+16107,Quinolin-8-ol,Oc1cccc2cccnc12,76,1847,http://msds.chem.ox.ac.uk/,academic website,3,74,76,2
+17030,Acetazolamide,O=S(N)(=O)c1nnc(NC(C)=O)s1,260.5,1909,http://www.drugbank.ca/drugs/DB00819,DrugBank,3,258.5,260.5,2
+15432,"4-Amino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one",O=C2C(N)=C(C)N(C)N2c1ccccc1,107,2066,http://msds.chem.ox.ac.uk/,academic website,3,107,109,2
+14980,"1,8-Dihydroxyanthracen-9(10H)-one",Oc2cccc1Cc3cccc(O)c3C(=O)c12,181,2117,http://msds.chem.ox.ac.uk/,academic website,3,179,181,2
+15186,"2,5-Di-tert-butylbenzene-1,4-diol",CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C,218,2283,http://msds.chem.ox.ac.uk/,academic website,3,216,218,2
+13592,2-hydroxybenzyl_alcohol,OCc1ccccc1O,85,4962,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,85,87,2
+14403,"3,5-dichlorobenzoic_acid",Clc1cc(cc(Cl)c1)C(=O)O,186,5606,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,186,188,2
+14081,bromodichloromethane,BrC(Cl)Cl,-55,6119,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-57,-55,2
+8882,piperidione,CCC1(CC)C(=O)CCNC1=O,102,6222,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1328,3,102,104,2
+303,1-bromo-2-methylpropane,CC(C)CBr,-118,6307,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23854,Alfa Aesar,3,-119,-117,2
+7353,isobutylamine,CC(C)CN,-85,6310,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11017,Alfa Aesar,3,-87,-85,2
+14894,"1,1,2-Trichloroethane",ClCC(Cl)Cl,-35,6326,http://msds.chem.ox.ac.uk/,academic website,3,-37,-35,2
+2842,2-methoxybiphenyl,COc1ccccc1c2ccccc2,30,6574,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01063,Alfa Aesar,3,29,31,2
+14273,n-acetylanthranilic_acid,O=C(C)Nc1ccccc1C(=O)O,184,6705,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,184,186,2
+4883,4-chloro-2-nitrophenol,c1cc(c(cc1Cl)[N+](=O)[O-])O,87,6714,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18150,Alfa Aesar,3,87,89,2
+15586,Anthracen-9(10H)-one,O=C1c3ccccc3Cc2ccccc12,156.5,6751,http://msds.chem.ox.ac.uk/,academic website,3,155,157,2
+4531,4-acetylbiphenyl,CC(=O)c1ccc(cc1)c2ccccc2,120,6846,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14622,Alfa Aesar,3,120,122,2
+15278,2-Methoxynaphthalene,COc1ccc2ccccc2c1,74,6852,http://msds.chem.ox.ac.uk/,academic website,3,72,74,2
+8374,quinaldic acid,c1ccc2c(c1)ccc(n2)C(=O)O,158,6857,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10192,Alfa Aesar,3,156,158,2
+6432,benzo[b]thiophene,c1ccc2c(c1)ccs2,30,6951,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12328,Alfa Aesar,3,30,32,2
+13573,"2,4-diaminotoluene",Nc1cc(N)c(C)cc1,97,6991,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,97,99,2
+15178,"2,4-Di-tert-butylphenol",CC(C)(C)c1cc(ccc1O)C(C)(C)C,54.5,7037,http://msds.chem.ox.ac.uk/,academic website,3,54.5,56.5,2
+14046,benzenesulfonamide,O=S(=O)(N)c1ccccc1,151,7092,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,151,153,2
+13793,m-aminobenzoic_acid,OC(=O)c1cc(N)ccc1,173,7141,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,173,175,2
+15285,2-Methyl-5-nitroaniline,Cc1ccc(cc1N)[N+]([O-])=O,107.5,7166,http://msds.chem.ox.ac.uk/,academic website,3,105.5,107.5,2
+15229,2-Bromo-1-(4-bromophenyl)ethanone,O=C(CBr)c1ccc(Br)cc1,109,7174,http://msds.chem.ox.ac.uk/,academic website,3,109,111,2
+16188,Triphenyl phosphite,O(P(Oc1ccccc1)Oc2ccccc2)c3ccccc3,23,7259,http://msds.chem.ox.ac.uk/,academic website,3,23,25,2
+86,1-octadecene,CCCCCCCCCCCCCCCCC=C,16,7925,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11004,Alfa Aesar,3,16,18,2
+13949,o-formyl_benzoic_acid,OC(=O)c1ccccc1C=O,97,8099,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,97,99,2
+15495,4-Nitrobenzoyl chloride,O=[N+]([O-])c1ccc(cc1)C(Cl)=O,75,8188,http://msds.chem.ox.ac.uk/,academic website,3,73,75,2
+15350,"3,4-Dihydroxybenzaldehyde",Oc1ccc(C=O)cc1O,154,8438,http://msds.chem.ox.ac.uk/,academic website,3,153,155,2
+16098,Pyrazine,c1cnccn1,55,8904,http://msds.chem.ox.ac.uk/,academic website,3,53,55,2
+14758,"(1R,2S)-2-(Methylamino)-1-phenylpropan-1-ol",O[C@@H]([C@H](C)NC)c1ccccc1,36,8935,http://msds.chem.ox.ac.uk/,academic website,3,34,36,2
+8805,dextromoramide,CC(CN1CCOCC1)C(C(=O)N2CCCC2)(c3ccccc3)c4ccccc4,180,9269,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1251,3,180,182,2
+7310,hydantoin,C1C(=O)NC(=O)N1,222,9612,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12486,Alfa Aesar,3,220,222,2
+1396,"2,4,6-trimethylbenzoic acid",Cc1cc(c(c(c1)C)C(=O)O)C,154,9779,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11831,Alfa Aesar,3,152,154,2
+15484,"4-Methylbenzene-1,2-dithiol",Cc1cc(S)c(S)cc1,31,9910,http://msds.chem.ox.ac.uk/,academic website,3,29,31,2
+15052,1-Isothiocyanatonaphthalene,S=C=Nc2cccc1ccccc12,58,10609,http://msds.chem.ox.ac.uk/,academic website,3,56,58,2
+14112,4-acetylbenzoic_acid,OC(=O)c1ccc(cc1)C(C)=O,209,10986,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,208,210,2
+14096,"3,5-dichlorophenol",Oc1cc(Cl)cc(Cl)c1,68,11083,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,66,68,2
+13594,2-methylresorcinol,Oc1cccc(O)c1C,118,11350,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,118,120,2
+1661,"2,5-dimethylbenzoic acid",Cc1ccc(c(c1)C(=O)O)C,134,11399,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15352,Alfa Aesar,3,132,134,2
+13997,2-nitrobenzyl_alcohol,O=[N+]([O-])c1ccccc1CO,72,11429,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,72,74,2
+14656,"2,4-dibromoaniline",Brc1cc(Br)c(N)cc1,78,11509,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,78,80,2
+14201,3-nitrobenzyl_chloride,O=[N+]([O-])c1cc(CCl)ccc1,47,11581,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,45,47,2
+7598,methyl 4-bromobenzoate,COC(=O)c1ccc(cc1)Br,79,11584,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15517,Alfa Aesar,3,79,81,2
+13967,3-acetamidophenol,Oc1cccc(NC(C)=O)c1,146,11626,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,146,148,2
+14070,"3,5-dichloroaniline",Nc1cc(Cl)cc(Cl)c1,53,11778,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,51,53,2
+275,1-bromoheptane,CCCCCCCBr,-58,11863,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14031,Alfa Aesar,3,-58,-56,2
+142,1-iodooctane,CCCCCCCCI,-46,11874,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22214,Alfa Aesar,3,-46,-44,2
+15821,Henicosane,CCCCCCCCCCCCCCCCCCCCC,39,11897,http://msds.chem.ox.ac.uk/,academic website,3,39,41,2
+14235,"2,4-dichlorobenzaldehyde",O=Cc1ccc(Cl)cc1Cl,73,12830,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,71,73,2
+733,"1,2,3,4-tetrahydrocarbazole",c1ccc2c(c1)c3c([nH]2)CCCC3,119,13075,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23657,Alfa Aesar,3,118,120,2
+15589,Anthracene-9-carbonitrile,N#Cc2c3ccccc3cc1ccccc12,175,13924,http://msds.chem.ox.ac.uk/,academic website,3,175,177,2
+5268,4-iodobiphenyl,c1ccc(cc1)c2ccc(cc2)I,112,14585,http://www.alfa.com/en/GP100W.pgm?DSSTK=H27453,Alfa Aesar,3,112,114,2
+16099,Pyren-1-amine,Nc4ccc1ccc2cccc3ccc4c1c23,116,14613,http://msds.chem.ox.ac.uk/,academic website,3,116,118,2
+14363,cyclododecanol,OC1CCCCCCCCCCC1,76,14836,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,76,78,2
+2539,2-dodecanone,CCCCCCCCCCC(=O)C,19,21153,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18862,Alfa Aesar,3,19,21,2
+14370,4-bromo-3-methylaniline,Nc1ccc(Br)c(C)c1,79,21844,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,79,81,2
+13704,4-hydroxybenzyl_cyanide,Oc1ccc(CC#N)cc1,71,24729,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,69,71,2
+14504,chlorodibromomethane,BrC(Br)Cl,-22,29036,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-22,-20,2
+14064,"2,3-dichlorotoluene",Cc1cccc(Cl)c1Cl,6,31931,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,4,6,2
+15703,"Decane-1,10-diol",OCCCCCCCCCCO,72,34095,http://msds.chem.ox.ac.uk/,academic website,3,72,74,2
+2951,2-naphthyl benzoate,c1ccc(cc1)C(=O)Oc2ccc3ccccc3c2,107,60100,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12935,Alfa Aesar,3,105,107,2
+13928,4-tert-butylaniline,CC(C)(C)c1ccc(N)cc1,15,63057,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,15,17,2
+5994,5-methylpyrimidine,Cc1cncnc1,30,67424,http://www.alfa.com/en/GP100W.pgm?DSSTK=L19638,Alfa Aesar,3,30,32,2
+14511,pentaerythrityl_tetrachloride,ClCC(CCl)(CCl)CCl,95,69160,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,95,97,2
+14557,2-bromo-4-nitrotoluene,Cc1ccc(cc1Br)[N+]([O-])=O,76,74171,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,76,78,2
+1242,"2,3-dibromobutyric acid",CC(C(C(=O)O)Br)Br,86,86082,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04841,Alfa Aesar,3,85,87,2
+1139,"2,2'-dimethoxybiphenyl",COc1ccccc1c2ccccc2OC,154,531832,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23411,Alfa Aesar,3,154,156,2
+14939,"1,3-Benzothiazole-2-thiol",Sc1nc2ccccc2s1,179,608157,http://msds.chem.ox.ac.uk/,academic website,3,179,181,2
+4855,4'-chloro-2'-fluoroacetanilide,CC(=O)Nc1ccc(cc1F)Cl,156,745600,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16940,Alfa Aesar,3,155,157,2
+16102,Pyridine-2-thiol,Sc1ccccn1,129,2005897,http://msds.chem.ox.ac.uk/,academic website,3,127,129,2
+15493,"4-Nitrobenzene-1,2-diamine",Nc1ccc(cc1N)[N+]([O-])=O,199,4286892,http://msds.chem.ox.ac.uk/,academic website,3,199,201,2
+14775,"(2alpha,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate",O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]5C[C@@]6(O)[C@@H](OC(=O)c2ccccc2)[C@H]4[C@@](C)([C@@H](O)C[C@H]3OC[C@]34OC(C)=O)C(=O)[C@H](OC(C)=O)C(=C5C)C6(C)C)c7ccccc7,214.5,10368587,http://msds.chem.ox.ac.uk/,academic website,3,214.5,216.5,2
+14495,diethyl_adipate,O=C(CCCCC(=O)OCC)OCC,-18,13835108,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-20,-18,2
+4947,4'-chloroacetophenone,CC(=O)c1ccc(cc1)Cl,19,13835126,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12115,Alfa Aesar,3,18,20,2
+14512,anthraquinone,O=C2c1ccccc1C(=O)c3ccccc23,284,13835294,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,284,286,2
+13402,m-phenylenediamine,Nc1cccc(N)c1,65,13836283,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,63,65,2
+13609,benzyl_chloride,ClCc1ccccc1,-43,13840690,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-45,-43,2
+15027,1-Fluoro-4-nitrobenzene,Fc1ccc(cc1)[N+](=O)[O-],21,13856885,http://msds.chem.ox.ac.uk/,academic website,3,21,23,2
+16167,Trichloroacetonitrile,ClC(Cl)(Cl)C#N,-42,13861934,http://msds.chem.ox.ac.uk/,academic website,3,-44,-42,2
+14467,"5-bromo-1,2,4-trimethylbenzene",Cc1cc(C)c(Br)cc1C,71,13875161,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,71,73,2
+13125,malononitrile,N#CCC#N,34,13884495,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,32,34,2
+13800,4-methoxybenzyl_alcohol,COc1ccc(CO)cc1,26,21105859,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,24,26,2
+15156,"2,4,6-Tribromoaniline",Brc1cc(Br)cc(Br)c1N,121,21106171,http://msds.chem.ox.ac.uk/,academic website,3,120,122,2
+16176,Trifluoroacetic anhydride,FC(F)(F)C(=O)OC(=O)C(F)(F)F,-63,21106178,http://msds.chem.ox.ac.uk/,academic website,3,-65,-63,2
+13184,succinonitrile,N#CCCC#N,56,21106481,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,54,56,2
+484,"1,4-diethoxybenzene",CCOc1ccc(cc1)OCC,70,21111774,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15385,Alfa Aesar,3,70,72,2
+14066,"2,3-dichloroaniline",Nc1cccc(Cl)c1Cl,24,21111810,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,22,24,2
+14356,o-bromobenzaldehyde,O=Cc1ccccc1Br,22,21111817,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,20,22,2
+14284,"3,4-dimethoxyacetophenone",COc1cc(ccc1OC)C(C)=O,51,21168556,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,49,51,2
+15566,Acetamide,CC(N)=O,81,173,http://msds.chem.ox.ac.uk/,academic website,4,79,81,2
+16156,Toluene,Cc1ccccc1,-93,1108,http://msds.chem.ox.ac.uk/,academic website,4,-95,-93,2
+15195,"2,6-Dichlorobenzonitrile",N#Cc1c(Cl)cccc1Cl,144,2923,http://msds.chem.ox.ac.uk/,academic website,4,143,145,2
+8837,hydroflumethiazide,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2C(F)(F)F,272,3521,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1283,4,270.5,272.5,2
+3050,2-propanol,CC(C)O,-90,3644,http://www.alfa.com/en/GP100W.pgm?DSSTK=39194,Alfa Aesar,4,-90,-88,2
+13408,o-aminophenol,Nc1ccccc1O,176,5596,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,174,176,2
+15714,Dichloromethane,ClCCl,-97,6104,http://msds.chem.ox.ac.uk/,academic website,4,-97,-95,2
+15128,"2,2-Dimethyl-3-methylenebicyclo[2.2.1]heptane",CC2(C)C(=C)C1CCC2C1,50,6364,http://msds.chem.ox.ac.uk/,academic website,4,50,52,2
+15446,4-Chloro-2-nitroaniline,Nc1ccc(Cl)cc1[N+]([O-])=O,116.5,6713,http://msds.chem.ox.ac.uk/,academic website,4,116,118,2
+14925,"1,2-Dimethyl-4-nitrobenzene",Cc1ccc(cc1C)[N+](=O)[O-],30.5,7162,http://msds.chem.ox.ac.uk/,academic website,4,29,31,2
+14861,1-(Chloromethyl)-4-nitrobenzene,O=[N+]([O-])c1ccc(CCl)cc1,71,7202,http://msds.chem.ox.ac.uk/,academic website,4,71,73,2
+15828,Heptan-3-one,CCC(=O)CCCC,-39,7514,http://msds.chem.ox.ac.uk/,academic website,4,-39,-37,2
+15985,N-Butylbutan-1-amine,CCCCNCCCC,-60,7856,http://msds.chem.ox.ac.uk/,academic website,4,-62,-60,2
+15766,Dodecan-1-ol,CCCCCCCCCCCCO,24,7901,http://msds.chem.ox.ac.uk/,academic website,4,24,26,2
+15678,Cyclododecane,C1CCCCCCCCCCC1,61,8911,http://msds.chem.ox.ac.uk/,academic website,4,59,61,2
+15472,4-Iodophenol,Ic1ccc(O)cc1,92,10432,http://msds.chem.ox.ac.uk/,academic website,4,92,94,2
+13982,o-anisic_acid,COc1ccccc1C(=O)O,99,10892,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,99,101,2
+15368,3-Aminophenol,Nc1cccc(O)c1,125,11080,http://msds.chem.ox.ac.uk/,academic website,4,123,125,2
+16129,Terephthalonitrile,N#Cc1ccc(C#N)cc1,225.5,11672,http://msds.chem.ox.ac.uk/,academic website,4,224,226,2
+13740,terephthaldicarboxaldehyde,O=Cc1ccc(C=O)cc1,116,11673,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,115,117,2
+14593,"methyl_3,4,5-trimethoxybenzoate",COc1c(cc(cc1OC)C(=O)OC)OC,84,15161,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,83,85,2
+14761,"(1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol",CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,42,15803,http://msds.chem.ox.ac.uk/,academic website,4,42,44,2
+27568,"2,4,5-Trichlorobiphenyl",C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl,78,25605,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,76,78,2
+15902,Methyl 3-nitrobenzoate,O=[N+]([O-])c1cc(ccc1)C(=O)OC,78,62472,http://msds.chem.ox.ac.uk/,academic website,4,78,80,2
+13879,4-acetylbenzonitrile,O=C(C)c1ccc(C#N)cc1,58,66663,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,57,59,2
+13697,4-aminobenzyl_cyanide,Nc1ccc(CC#N)cc1,45,69446,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,44,46,2
+869,(S)-2-(6-methoxy-2-naphthyl)propionic acid,C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O,155,137720,http://www.alfa.com/en/GP100W.pgm?DSSTK=L09855,Alfa Aesar,4,153,155,2
+15054,1-Methoxy-4-[(1E)-prop-1-en-1-yl]benzene,COc1ccc(/C=C/C)cc1,21,553166,http://msds.chem.ox.ac.uk/,academic website,4,21,23,2
+15716,Diethyl (2E)-but-2-enedioate,O=C(/C=C/C(=O)OCC)OCC,1,553702,http://msds.chem.ox.ac.uk/,academic website,4,0,2,2
+15596,"Benzene-1,2,3-triol",Oc1cccc(O)c1O,132,13835557,http://msds.chem.ox.ac.uk/,academic website,4,132,134,2
+5588,4-tert-butylphenol,CC(C)(C)c1ccc(cc1)O,99,13846663,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15871,Alfa Aesar,4,98,100,2
+15325,2-Phenoxyethanol,OCCOc1ccccc1,12,13848467,http://msds.chem.ox.ac.uk/,academic website,4,12,14,2
+15920,Methyl salicylate,Oc1ccccc1C(=O)OC,-9,13848808,http://msds.chem.ox.ac.uk/,academic website,4,-9,-7,2
+14835,(Bromomethyl)benzene,BrCc1ccccc1,-3,13851576,http://msds.chem.ox.ac.uk/,academic website,4,-4,-2,2
+15312,2-Nitroaniline,O=[N+]([O-])c1ccccc1N,72,13853943,http://msds.chem.ox.ac.uk/,academic website,4,71,73,2
+15007,1-Chloro-2-nitrobenzene,O=[N+]([O-])c1ccccc1Cl,32,13853953,http://msds.chem.ox.ac.uk/,academic website,4,32,34,2
+15793,Ethyl 3-oxobutanoate,CC(=O)CC(=O)OCC,-43,13865426,http://msds.chem.ox.ac.uk/,academic website,4,-45,-43,2
+15477,4-Methoxyaniline,Nc1ccc(OC)cc1,57,13869414,http://msds.chem.ox.ac.uk/,academic website,4,57,59,2
+15181,"2,5-Dichloroaniline",Clc1ccc(Cl)c(N)c1,48,13869655,http://msds.chem.ox.ac.uk/,academic website,4,48,50,2
+13758,p-anisaldehyde,COc1ccc(C=O)cc1,-1,21105937,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,-1,1,2
+15790,Ethyl 2-aminobenzoate,Nc1ccccc1C(=O)OCC,13,21106112,http://msds.chem.ox.ac.uk/,academic website,4,13,15,2
+13891,trans-4-phenyl-3-buten-2-one,CC(=O)/C=C/c1ccccc1,41,21106584,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,40,42,2
+14838,(E)-Diphenyldiazene,N(=N/c1ccccc1)c2ccccc2,68.5,2185,http://msds.chem.ox.ac.uk/,academic website,5,67,69,2
+8784,butalbital,CC(C)CC1(CC=C)C(=O)NC(=O)NC1=O,138,2387,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1230,5,138,140,2
+27715,5-Fluorouracil,C1=C(C(=NC(=N1)O)O)F,283,3268,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,281,283,2
+28452,Phenylbutazone,CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,107,4617,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,105,107,2
+8881,pindolol,CC(C)NCC(O)COc1cccc2[nH]ccc12,170,4662,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1327,5,169,171,2
+28554,Sulfapyridine,C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N,190,5145,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,190,192,2
+28107,Fenuron,CN(C)C(=O)NC1=CC=CC=C1,132,7279,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,132,134,2
+15764,Dodec-1-ene,CCCCCCCCCCC=C,-35,7891,http://msds.chem.ox.ac.uk/,academic website,5,-37,-35,2
+27532,2-Nitrobenzoic acid,C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-],146,10616,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,146,148,2
+14792,(2-Nitrophenyl)acetonitrile,O=[N+]([O-])c1ccccc1CC#N,84,11395,http://msds.chem.ox.ac.uk/,academic website,5,82,84,2
+15731,Dimethyl (2E)-but-2-enedioate,COC(=O)/C=C/C(=O)OC,104,553171,http://msds.chem.ox.ac.uk/,academic website,5,102,104,2
+1666,"2,5-dimethylphenol",Cc1ccc(c(c1)O)C,76,13839128,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17755,Alfa Aesar,5,74,76,2
+15623,Biphenyl-4-ol,Oc1ccc(cc1)c2ccccc2,167,13846658,http://msds.chem.ox.ac.uk/,academic website,5,165,167,2
+28193,Indomethacin,CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O,159,3584,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,158,160,2
+15349,"3,4-Dichlorophenol",Oc1cc(Cl)c(Cl)cc1,67,6988,http://msds.chem.ox.ac.uk/,academic website,6,66,68,2
+15480,4-Methoxyphenol,Oc1ccc(OC)cc1,56,8665,http://msds.chem.ox.ac.uk/,academic website,6,55,57,2
+27604,3-Bromobenzoic acid,C1=CC(=CC(=C1)Br)C(=O)O,157,10972,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,155,157,2
+28052,Diphenylamine,C1=CC=C(C=C1)NC2=CC=CC=C2,53,11003,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,52,54,2
+27475,"1,3,5-Tribromobenzene",C1=C(C=C(C=C1Br)Br)Br,122,11776,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,122,124,2
+14784,(2E)-3-Phenylacrylic acid,O=C(O)/C=C/c1ccccc1,133,392447,http://msds.chem.ox.ac.uk/,academic website,6,133,135,2
+15373,3-Chlorophenol,Oc1cc(Cl)ccc1,33,13875432,http://msds.chem.ox.ac.uk/,academic website,6,32,34,2
+28432,Phenobarbital,CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,176,4599,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,174,176,2
+28515,Salicylamide,C1=CC=C(C(=C1)C(=O)N)O,142,4963,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),8,140,142,2
+27867,Biphenyl,C1=CC=C(C=C1)C2=CC=CC=C2,69,6828,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),8,69,71,2
+15318,2-Nitrophenol,O=[N+]([O-])c1ccccc1O,44,13837787,http://msds.chem.ox.ac.uk/,academic website,8,44,46,2
+28427,Phenanthrene,C1=CC=C2C(=C1)C=CC3=CC=CC=C32,101,970,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),9,99,101,2
+209,1-eicosanol,CCCCCCCCCCCCCCCCCCCCO,64,11898,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08807,Alfa Aesar,2,64,66.1,2.1
+27896,camphoric acid,O=C(O)C1CCC(C(=O)O)(C)C1(C)C,187,20198,http://chemspider.com/20198,EPISuite-ChemSpider,3,187,189.1,2.1
+675,"1,2-dibromobenzene",c1ccc(c(c1)Br)Br,5,13875212,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14765,Alfa Aesar,3,5,7.1,2.1
+14843,(Trifluoromethyl)benzene,FC(F)(F)c1ccccc1,-27,7090,http://msds.chem.ox.ac.uk/,academic website,3,-29.1,-27,2.1
+15260,2-Furaldehyde,O=Cc1ccco1,-36,13863629,http://msds.chem.ox.ac.uk/,academic website,4,-38.1,-36,2.1
+15850,Hexanoic acid,CCCCCC(=O)O,-3,8552,http://msds.chem.ox.ac.uk/,academic website,6,-4,-1.9,2.1
+13605,1-nonene,CCCCCCCC=C,-81,29025,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,3,-83.15,-81,2.15
+7910,naphthalene-1-carboxamide,c1ccc2c(c1)cccc2C(=O)N,208,67788,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08364,Alfa Aesar,2,205.8,208,2.2
+738,"1,1-diphenylethylene",C=C(c1ccccc1)c2ccccc2,6,10287,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14434,Alfa Aesar,3,6,8.2,2.2
+13510,trans-1-phenyl-1-propene,CC=Cc1ccccc1,-29,221082,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,3,-29.3,-27.1,2.2
+15717,Diethyl (2Z)-but-2-enedioate,O=C(C=C/C(=O)OCC)OCC,-10,4436353,http://msds.chem.ox.ac.uk/,academic website,4,-11,-8.8,2.2
+15123,"2,2'-[Oxybis(ethane-2,1-diyloxy)]diethanol",OCCOCCOCCOCCO,-6,7908,http://msds.chem.ox.ac.uk/,academic website,4,-6.2,-4,2.2
+8706,tropolone,c1ccc(c(=O)cc1)O,53,10333,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11299,Alfa Aesar,2,50.8,53,2.2
+15810,Fluorobenzene,Fc1ccccc1,-40,9614,http://msds.chem.ox.ac.uk/,academic website,3,-42.2,-40,2.2
+16059,Pentafluorophenol,Fc1c(F)c(F)c(F)c(O)c1F,35,12499,http://msds.chem.ox.ac.uk/,academic website,3,32.8,35,2.2
+16015,Nonacosane,CCCCCCCCCCCCCCCCCCCCCCCCCCCCC,66,11903,http://msds.chem.ox.ac.uk/,academic website,2,63.7,66,2.3
+13516,dimethyl_oxalate,O=C(OC)C(=O)OC,52,10649,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,52,54.3,2.3
+14325,"3,4-dinitrotoluene",O=[N+]([O-])c1cc(C)ccc1[N+]([O-])=O,56,11390,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,56,58.3,2.3
+4993,4'-chloropropiophenone,CCC(=O)c1ccc(cc1)Cl,35,21278,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11633,Alfa Aesar,3,35,37.3,2.3
+13517,3-aminobenzonitrile,N#Cc1cc(N)ccc1,52,21111842,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,52,54.3,2.3
+13769,4-isopropylphenol,CC(C)c1ccc(O)cc1,61,7185,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,5,60,62.3,2.3
+7360,isobutyrophenone,CC(C)C(=O)c1ccccc1,1,62359,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24628,Alfa Aesar,2,-1.3,1,2.3
+15687,Cyclohexylbenzene,c1cc(ccc1)C2CCCCC2,5,12674,http://msds.chem.ox.ac.uk/,academic website,4,5,7.3,2.3
+8119,nonanoic acid,CCCCCCCCC(=O)O,10,7866,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21568,Alfa Aesar,3,10,12.3,2.3
+15732,Dimethyl adipate,O=C(CCCCC(=O)OC)OC,8,11824,http://msds.chem.ox.ac.uk/,academic website,4,8,10.3,2.3
+6868,diethylsilane,CC[SiH2]CC,-132,61632,http://www.alfa.com/en/GP100W.pgm?DSSTK=L16468,Alfa Aesar,2,-134.3,-132,2.3
+3253,"3,4,5-trimethoxybenzoic acid",COc1cc(cc(c1OC)OC)C(=O)O,170,8054,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14274,Alfa Aesar,3,170,172.3,2.3
+8886,piroxicam,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3,198,10442653,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1332,4,198,200.3,2.3
+27444,"1,2,3-Trichlorobenzene",C1=CC(=C(C(=C1)Cl)Cl)Cl,53,13864445,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,52.6,55,2.4
+3542,"3,5-lutidine",Cc1cc(cnc1)C,-9,11077,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14877,Alfa Aesar,2,-9,-6.6,2.4
+4662,4-benzylpyridine,c1ccc(cc1)Cc2ccncc2,10,15603,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14326,Alfa Aesar,2,10,12.4,2.4
+8572,trans-3-hexene,CC/C=C/CC,-113,553629,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10311,Alfa Aesar,3,-115.4,-113,2.4
+27692,4-Methylbenzoic acid,CC1=CC=C(C=C1)C(=O)O,181,7190,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),8,179.6,182,2.4
+6318,acetohydroxamic acid,CC(=O)NO,88,1913,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01569,Alfa Aesar,2,88,90.5,2.5
+5643,"5,5-dimethyloxazolidine-2,4-dione",CC1(C(=O)NC(=O)O1)C,79,2972,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10714,Alfa Aesar,2,76.5,79,2.5
+15133,"2,2'-Methylenebis(3,4,6-trichlorophenol)",Clc2c(Cc1c(O)c(Cl)cc(Cl)c1Cl)c(O)c(Cl)cc2Cl,164,3472,http://msds.chem.ox.ac.uk/,academic website,2,164,166.5,2.5
+8434,sucrose,C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O,188,5768,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15583,Alfa Aesar,2,185.5,188,2.5
+6639,chlorotriphenylsilane,c1ccc(cc1)[Si](c2ccccc2)(c3ccccc3)Cl,94,6216,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13678,Alfa Aesar,2,91.5,94,2.5
+4407,"4,4'-dichlorobenzophenone",c1cc(ccc1C(=O)c2ccc(cc2)Cl)Cl,145,6767,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12608,Alfa Aesar,2,145,147.5,2.5
+3987,3-hydroxy-2-naphthoic acid,c1ccc2cc(c(cc2c1)C(=O)O)O,220,6837,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19214,Alfa Aesar,2,220,222.5,2.5
+6015,5-nitrosalicylic acid,c1cc(c(cc1[N+](=O)[O-])C(=O)O)O,232,7042,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13010,Alfa Aesar,2,229.5,232,2.5
+7358,isobutyric anhydride,CC(C)C(=O)OC(=O)C(C)C,-56,7069,http://www.alfa.com/en/GP100W.pgm?DSSTK=L13240,Alfa Aesar,2,-56,-53.5,2.5
+8449,terephthaloyl chloride,c1cc(ccc1C(=O)Cl)C(=O)Cl,81,7207,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11224,Alfa Aesar,2,81,83.5,2.5
+7826,"N,N',N''-triphenylguanidine",c1ccc(cc1)NC(=Nc2ccccc2)Nc3ccccc3,144,7258,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18794,Alfa Aesar,2,144,146.5,2.5
+15365,"3,7-Dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane",O=NN1CN2CN(C1)CN(C2)N=O,207,7268,http://msds.chem.ox.ac.uk/,academic website,2,204.5,207,2.5
+4400,"4,4'-diaminodiphenylmethane",c1cc(ccc1Cc2ccc(cc2)N)N,90,7296,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15645,Alfa Aesar,2,90,92.5,2.5
+2087,2-benzylpyridine,c1ccc(cc1)Cc2ccccn2,10,7300,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10662,Alfa Aesar,2,10,12.5,2.5
+2056,2-aminopyrimidine,c1cnc(nc1)N,125,7690,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24594,Alfa Aesar,2,125,127.5,2.5
+6877,diisopropanolamine,CC(CNCC(C)O)O,42,7795,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18451,Alfa Aesar,2,42,44.5,2.5
+5375,4-methyl-2-nitrophenol,Cc1ccc(c(c1)[N+](=O)[O-])O,34,8086,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12009,Alfa Aesar,2,34,36.5,2.5
+16074,Phenoxathiine,c1ccc2Sc3ccccc3Oc2c1,59.5,8862,http://msds.chem.ox.ac.uk/,academic website,2,57,59.5,2.5
+2658,2-fluorobenzoic acid,c1ccc(c(c1)C(=O)O)F,124,9547,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11015,Alfa Aesar,2,124,126.5,2.5
+604,"1,3-cyclohexanedione",C1CC(=O)CC(=O)C1,103,10004,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11109,Alfa Aesar,2,103,105.5,2.5
+1156,"2,2'-furoin",c1cc(oc1)C(C(=O)c2ccco2)O,138,10629,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15272,Alfa Aesar,2,135.5,138,2.5
+1459,"2,4-dichloroanisole",COc1ccc(cc1Cl)Cl,26,10648,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20042,Alfa Aesar,2,26,28.5,2.5
+3645,3-aminoquinoline,c1ccc2c(c1)cc(cn2)N,94,10897,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16592,Alfa Aesar,2,91.5,94,2.5
+8431,succinimide,C1CC(=O)NC1=O,124,10955,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13503,Alfa Aesar,2,124,126.5,2.5
+3736,3-bromopropionic acid,C(CBr)C(=O)O,60,11066,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11573,Alfa Aesar,2,60,62.5,2.5
+2995,2-nitrothiophene,c1cc(sc1)[N+](=O)[O-],44,11373,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17464,Alfa Aesar,2,44,46.5,2.5
+15542,7-Methylquinoline,Cc1cc2ncccc2cc1,36.5,11433,http://msds.chem.ox.ac.uk/,academic website,2,36.5,39,2.5
+7848,"N,N'-diethylurea",CCNC(=O)NCC,110,11694,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02079,Alfa Aesar,2,110,112.5,2.5
+8112,N-octacosane,CCCCCCCCCCCCCCCCCCCCCCCCCCCC,62,11902,http://www.alfa.com/en/GP100W.pgm?DSSTK=42460,Alfa Aesar,2,62,64.5,2.5
+15761,Docosan-1-ol,CCCCCCCCCCCCCCCCCCCCCCO,70,12100,http://msds.chem.ox.ac.uk/,academic website,2,70,72.5,2.5
+6762,delta-valerolactam,C1CCNC(=O)C1,37,12144,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12271,Alfa Aesar,2,37,39.5,2.5
+6494,benzyl phenyl sulfide,c1ccc(cc1)CSc2ccccc2,41,12697,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16171,Alfa Aesar,2,41,43.5,2.5
+18768,"1,2-cyclohexanediol-cis",OC1CCCCC1O,100,13012,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,100,102.5,2.5
+1928,2-amino-3-methylpyridine,Cc1cccnc1N,31,14608,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10224,Alfa Aesar,2,31,33.5,2.5
+4821,4-bromophenyl isothiocyanate,c1cc(ccc1N=C=S)Br,58,15317,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11101,Alfa Aesar,2,58,60.5,2.5
+6775,diacetone acrylamide,CC(=O)CC(C)(C)NC(=O)C=C,55,16896,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15940,Alfa Aesar,2,55,57.5,2.5
+12890,"1,3,3-Trimethyl-1-phenylindan",CC1(C)CC(C)(c2ccccc21)c1ccccc1,50,18644,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4472,2,50,52.5,2.5
+3219,"3,3-dimethylglutaric acid",CC(C)(CC(=O)O)CC(=O)O,101,19739,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20388,Alfa Aesar,2,101,103.5,2.5
+14042,3-chloro-p-anisidine,COc1ccc(N)cc1Cl,50,20151,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,50,52.5,2.5
+8476,tetrachlorothiophene,c1(c(c(sc1Cl)Cl)Cl)Cl,28,20971,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03127,Alfa Aesar,2,28,30.5,2.5
+12867,"2-Methyl-1-nitro-9,10-anthraquinone",O=[N+]([O-])c1c(C)ccc2C(=O)c3ccccc3C(=O)c12,268,29156,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4449,2,268,270.5,2.5
+3432,"3,5-dichlorobenzyl alcohol",c1c(cc(cc1Cl)Cl)CO,78,39404,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13527,Alfa Aesar,2,78,80.5,2.5
+8412,sebacoyl chloride,C(CCCCC(=O)Cl)CCCC(=O)Cl,-5,59462,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14226,Alfa Aesar,2,-5,-2.5,2.5
+1830,"2,6-di-tert-butyl-4-(dimethylaminomethyl)phenol",CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CN(C)C,91,59976,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21952,Alfa Aesar,2,91,93.5,2.5
+7308,homopiperazine,C1CNCCNC1,41,61471,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15751,Alfa Aesar,2,41,43.5,2.5
+4432,"4,4'-dimethylbenzophenone",Cc1ccc(cc1)C(=O)c2ccc(cc2)C,94,62363,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14111,Alfa Aesar,2,94,96.5,2.5
+12810,N-(Methylcarbamoyl)acetamid,O=C(NC)NC(=O)C,178,62546,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4392,2,178,180.5,2.5
+5335,4-methoxybenzoic anhydride,COc1ccc(cc1)C(=O)OC(=O)c2ccc(cc2)OC,97,63122,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06180,Alfa Aesar,2,94.5,97,2.5
+7560,methyl 3-hydroxy-2-naphthoate,COC(=O)c1cc2ccccc2cc1O,73,63350,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14533,Alfa Aesar,2,73,75.5,2.5
+6540,bis(2-nitrophenyl) disulfide,c1ccc(c(c1)[N+](=O)[O-])SSc2ccccc2[N+](=O)[O-],194,64024,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25615,Alfa Aesar,2,194,196.5,2.5
+14057,p-diisopropenylbenzene,CC(=C)c1ccc(cc1)C(=C)C,66,66759,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,63.5,66,2.5
+8473,tetrabromothiophene,c1(c(c(sc1Br)Br)Br)Br,115,69970,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13009,Alfa Aesar,2,115,117.5,2.5
+8599,triacetoxy(methyl)silane,CC(=O)O[Si](C)(OC(=O)C)OC(=O)C,43,70319,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23974,Alfa Aesar,2,40.5,43,2.5
+1758,"2,6-dichloropyrazine",c1c(nc(cn1)Cl)Cl,54,70868,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11175,Alfa Aesar,2,54,56.5,2.5
+1512,"2,4-dimethoxy-1-nitrobenzene",COc1ccc(c(c1)OC)[N+](=O)[O-],74,70990,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25353,Alfa Aesar,2,74,76.5,2.5
+27868,boc-alanine,O=C(OC(C)(C)C)N[C@H](C(=O)O)C,79.5,76745,http://www.alfa.com/content/msds/USA/A16018.pdf,Alfa Aesar,2,79.5,82,2.5
+722,"1,2,3-trichloro-5-nitrobenzene",c1c(cc(c(c1Cl)Cl)Cl)[N+](=O)[O-],70,79719,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21511,Alfa Aesar,2,70,72.5,2.5
+5715,5-aminoindane,c1cc2c(cc1N)CCC2,35,81705,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02504,Alfa Aesar,2,35,37.5,2.5
+14591,benzoin_methyl_ether,COC(C(=O)c1ccccc1)c2ccccc2,47,88569,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,47,49.5,2.5
+15320,2-O-Acetyl-3-O-bromo-D-glucose,Br[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O,89.5,91958,http://msds.chem.ox.ac.uk/,academic website,2,87,89.5,2.5
+5935,5-hydroxymethyl-2-furaldehyde,c1cc(oc1CO)C=O,34,207215,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12475,Alfa Aesar,2,31.5,34,2.5
+7728,methyltriphenylsilane,C[Si](c1ccccc1)(c2ccccc2)c3ccccc3,67,455964,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10995,Alfa Aesar,2,67,69.5,2.5
+1639,"2,5-dimethoxyaniline",COc1ccc(c(c1)N)OC,80,13869661,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05053,Alfa Aesar,2,80,82.5,2.5
+1341,"2,4,5-trichloroaniline",c1c(c(cc(c1Cl)Cl)Cl)N,94,21111772,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21113,Alfa Aesar,2,94,96.5,2.5
+9032,"1,4-bis(bromomethyl)benzene",BrCc1ccc(cc1)CBr,142,21125563,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-607,2,142,144.5,2.5
+14772,"(2,4-Dichlorophenoxy)acetic acid",Clc1cc(Cl)ccc1OCC(=O)O,138,1441,http://msds.chem.ox.ac.uk/,academic website,3,138,140.5,2.5
+13777,m-aminobenzamide,O=C(N)c1cc(N)ccc1,115,1583,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,113,115.5,2.5
+3101,"3-(2-methoxyphenoxy)-1,2-propanediol",COc1ccccc1OCC(CO)O,81,3396,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16827,Alfa Aesar,3,78.5,81,2.5
+8973,oxaprozin,OC(=O)CCc2nc(c1ccccc1)c(o2)c3ccccc3,161,4453,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1419,3,158.5,161,2.5
+15528,"6,7,8,9-Tetrahydro-5H-tetrazolo[1,5-a]azepine",C1CCCc2nnnn2C1,57.5,5704,http://msds.chem.ox.ac.uk/,academic website,3,57.5,60,2.5
+14483,ethyl_p-toluenesulfonate,O=S(=O)(OCC)c1ccc(C)cc1,34,6386,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,32,34.5,2.5
+15383,3-Methyl-1H-indole,Cc2cnc1ccccc12,95,6480,http://msds.chem.ox.ac.uk/,academic website,3,95,97.5,2.5
+14010,"2,6-dimethoxyphenol",COc1cccc(OC)c1O,55,6774,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,54,56.5,2.5
+13773,4-hydroxyacetophenone,O=C(C)c1ccc(O)cc1,108,7189,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,107,109.5,2.5
+15468,4-Hydroxy-3-methoxybenzoic acid,Oc1ccc(cc1OC)C(=O)O,211.5,8155,http://msds.chem.ox.ac.uk/,academic website,3,211.5,214,2.5
+15216,2-{(E)-[4-(Dimethylamino)phenyl]diazenyl}benzoic acid,CN(C)c2ccc(/N=N/c1ccccc1C(=O)O)cc2,180.5,9881,http://msds.chem.ox.ac.uk/,academic website,3,180.5,183,2.5
+15466,"4-Hydroxy-3,5-dimethoxybenzoic acid",COc1cc(cc(OC)c1O)C(=O)O,205,10289,http://msds.chem.ox.ac.uk/,academic website,3,205,207.5,2.5
+15233,2-Chloro-1-phenylethanone,O=C(CCl)c1ccccc1,55,10303,http://msds.chem.ox.ac.uk/,academic website,3,54,56.5,2.5
+3217,"3,3-dimethylacrylic acid",CC(=CC(=O)O)C,67,10468,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16865,Alfa Aesar,3,67,69.5,2.5
+13959,o-nitrobenzaldehyde,O=[N+]([O-])c1ccccc1C=O,46,10630,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,43.5,46,2.5
+13568,4-methylbenzyl_alcohol,Cc1ccc(CO)cc1,61,11021,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,59,61.5,2.5
+6543,bis(4-bromophenyl) ether,c1cc(ccc1Oc2ccc(cc2)Br)Br,58,15471,http://www.alfa.com/en/GP100W.pgm?DSSTK=16684,Alfa Aesar,3,58,60.5,2.5
+15206,"2,6-Di-tert-butylphenol",CC(C)(C)c1cccc(c1O)C(C)(C)C,36.5,29135,http://msds.chem.ox.ac.uk/,academic website,3,36.5,39,2.5
+15502,"4'-Phenyl-3H,3'H-spiro[2-benzofuran-1,2'-furan]-3,3'-dione",O=C4OC1(OC=C(C1=O)c2ccccc2)c3ccccc34,155,34768,http://msds.chem.ox.ac.uk/,academic website,3,154.5,157,2.5
+6470,benzoylacetonitrile,c1ccc(cc1)C(=O)CC#N,81,58331,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14473,Alfa Aesar,3,80.5,83,2.5
+13834,2-chloro-5-methylaniline,Cc1ccc(Cl)c(N)c1,31,60136,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,29.5,32,2.5
+15199,"2,6-Dimethyl-1,4-benzoquinone",O=C1C=C(C)C(=O)C(C)=C1,70,61542,http://msds.chem.ox.ac.uk/,academic website,3,70,72.5,2.5
+14110,2-acetylbenzoic_acid,OC(=O)c1ccccc1C(C)=O,116,61749,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,114.5,117,2.5
+13998,4-nitrobenzyl_alcohol,O=[N+]([O-])c1ccc(CO)cc1,94,62486,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,94,96.5,2.5
+3371,"3',5,7-trihydroxy-4'-methoxyflavanone",COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O,230,65234,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20528,Alfa Aesar,3,227.5,230,2.5
+4614,4-aminostyrene,C=Cc1ccc(cc1)N,24,66344,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11845,Alfa Aesar,3,23.5,26,2.5
+15550,9H-Fluoren-9-ol,OC3c1ccccc1c2ccccc23,153.5,66916,http://msds.chem.ox.ac.uk/,academic website,3,153.5,156,2.5
+14955,"1,3-Diphenylthiourea",S=C(Nc1ccccc1)Nc2ccccc2,154,610932,http://msds.chem.ox.ac.uk/,academic website,3,152,154.5,2.5
+14825,"(5alpha,6alpha)-3-Methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-6-ol",COc1ccc2C[C@H]4N(C)CC[C@@]35[C@@H](Oc1c23)[C@@H](O)C=C[C@@H]45,155,4447447,http://msds.chem.ox.ac.uk/,academic website,3,155,157.5,2.5
+15848,"Hexane-1,6-diamine",NCCCCCCN,39,13835579,http://msds.chem.ox.ac.uk/,academic website,3,39,41.5,2.5
+14197,m-bromoaniline,Nc1cc(Br)ccc1,17,13860633,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,16,18.5,2.5
+14073,"2,4-dichloroaniline",Clc1cc(Cl)c(N)cc1,61,13860817,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,61,63.5,2.5
+16155,Thymol,CC(C)c1ccc(C)cc1O,49,21105998,http://msds.chem.ox.ac.uk/,academic website,3,49,51.5,2.5
+13743,m-aminoacetophenone,O=C(C)c1cc(N)ccc1,97,21106518,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,96,98.5,2.5
+14161,"1,3,5-trimethoxybenzene",COc1cc(cc(OC)c1)OC,53,21111723,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,52,54.5,2.5
+13702,4-methoxybenzonitrile,COc1ccc(C#N)cc1,59,21112332,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,59,61.5,2.5
+8249,phenolphthalein,c1ccc2c(c1)C(=O)OC2(c3ccc(cc3)O)c4ccc(cc4)O,260,4600,http://www.alfa.com/en/GP100W.pgm?DSSTK=38705,Alfa Aesar,4,260,262.5,2.5
+28402,Pentachloronitrobenzene,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],144,6464,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,141.5,144,2.5
+15619,Biphenyl-2-amine,Nc2ccccc2c1ccccc1,51.5,6748,http://msds.chem.ox.ac.uk/,academic website,4,49,51.5,2.5
+8876,phenallymal,C=CCC1(C(=O)NC(=O)NC1=O)c2ccccc2,156,7975,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1322,4,156,158.5,2.5
+15059,"1-Methyl-2,4-dinitrobenzene",Cc1ccc(cc1[N+](=O)[O-])[N+]([O-])=O,68.5,8150,http://msds.chem.ox.ac.uk/,academic website,4,68.5,71,2.5
+15492,4-Nitrobenzamide,O=[N+]([O-])c1ccc(cc1)C(N)=O,202.5,11594,http://msds.chem.ox.ac.uk/,academic website,4,200,202.5,2.5
+13521,3-cyanophenol,N#Cc1cc(O)ccc1,82,12821,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,79.5,82,2.5
+15450,4-Chloroaniline,Nc1ccc(Cl)cc1,72.5,13869339,http://msds.chem.ox.ac.uk/,academic website,4,70,72.5,2.5
+27682,4-Hydroxybenzoic acid,C1=CC(=CC=C1C(=O)O)O,216,132,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,214.5,217,2.5
+1503,"2',4-dihydroxy-3-methoxychalcone",COc1cc(ccc1O)/C=C/C(=O)c2ccccc2O,128,4767768,http://www.alfa.com/en/GP100W.pgm?DSSTK=H27537,Alfa Aesar,5,126.5,129,2.5
+28556,Sulfathiazole,C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CS2,200,5148,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,200,202.5,2.5
+27453,"1,2,4-Tribromobenzene",C1=CC(=C(C=C1Br)Br)Br,44,11507,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,42,44.5,2.5
+15451,4-Chlorobenzaldehyde,O=Cc1ccc(Cl)cc1,46,21106019,http://msds.chem.ox.ac.uk/,academic website,6,46,48.5,2.5
+28623,Triphenylene,C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24,197,8816,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,196.5,199,2.5
+28540,Sulfamerazine,CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N,235,5134,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),8,234,236.5,2.5
+15779,"Ethane-1,2-diamine",NCCN,8.5,13835550,http://msds.chem.ox.ac.uk/,academic website,3,8.5,11.1,2.6
+4144,3-nitrobenzotrifluoride,c1cc(cc(c1)[N+](=O)[O-])C(F)(F)F,-5,7108,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05948,Alfa Aesar,2,-5,-2.4,2.6
+28237,methadone,O=C(C(c1ccccc1)(c2ccccc2)C[C@@H](N(C)C)C)CC,98.85,559067,http://pubs.acs.org/doi/pdf/10.1021/jo01160a004,Journal of Organic Chemistry,3,98.85,101.5,2.65
+15858,Hydroxy(diphenyl)acetic acid,OC(C(=O)O)(c1ccccc1)c2ccccc2,151.5,6220,http://msds.chem.ox.ac.uk/,academic website,6,148.85,151.5,2.65
+27941,Coronene,C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC7=C6C3=C(C=C2)C=C7,438,8761,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,437.3,440,2.7
+4828,4-bromostyrene,C=Cc1ccc(cc1)Br,5,15431,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17896,Alfa Aesar,2,5,7.7,2.7
+941,2-(2-naphthoxy)ethanol,c1ccc2cc(ccc2c1)OCCO,74,6864,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11636,Alfa Aesar,2,74,76.7,2.7
+158,1-indanol,c1ccc2c(c1)CCC2O,52,21394,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24536,Alfa Aesar,2,52,54.8,2.8
+14119,p-nitroacetophenone,O=[N+]([O-])c1ccc(cc1)C(C)=O,80,21106581,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,79,81.8,2.8
+15240,2-Chlorophenol,Oc1ccccc1Cl,7,13837686,http://msds.chem.ox.ac.uk/,academic website,4,7,9.8,2.8
+8683,triphenylsilanol,c1ccc(cc1)[Si](c2ccccc2)(c3ccccc3)O,152,63119,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19284,Alfa Aesar,2,152,154.8,2.8
+15826,Heptan-1-ol,CCCCCCCO,-36,7837,http://msds.chem.ox.ac.uk/,academic website,5,-36,-33.2,2.8
+15323,2-Oxopropanoic acid,CC(=O)C(=O)O,12,1031,http://msds.chem.ox.ac.uk/,academic website,9,11,13.8,2.8
+6755,decanonitrile,CCCCCCCCCC#N,-15,67360,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18798,Alfa Aesar,3,-17.9,-15,2.9
+28186,Ibuprofen,CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,76,3544,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),9,74.6,77.5,2.9
+27486,"1,4-Dichlorobenzene",C1=CC(=CC=C1Cl)Cl,55,13866817,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),9,52.09,55,2.91
+6735,cyclopentylamine,C1CCC(C1)N,-85,2803,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01966,Alfa Aesar,3,-85.7,-82.7,3
+4103,3-methylcatechol,Cc1cccc(c1O)O,65,333,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12324,Alfa Aesar,2,65,68,3
+5516,4-n-nonylphenol,CCCCCCCCCc1ccc(cc1)O,45,1688,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15609,Alfa Aesar,2,42,45,3
+2057,2-aminothiazole,c1csc(n1)N,90,2070,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12026,Alfa Aesar,2,90,93,3
+16557,Hydroxyurea,NC(=O)NO,144,3530,http://www.drugbank.ca/drugs/DB01005,DrugBank,2,141,144,3
+1560,"2,4-thiazolidinedione",C1C(=O)NC(=O)S1,125,5242,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13496,Alfa Aesar,2,125,128,3
+7440,mercaptosuccinic acid,C(C(C(=O)O)S)C(=O)O,152,6032,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23301,Alfa Aesar,2,149,152,3
+7880,"N,N'-diphenyl-p-phenylenediamine",c1ccc(cc1)Nc2ccc(cc2)Nc3ccccc3,147,6080,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23713,Alfa Aesar,2,144,147,3
+2440,2-chloroacetamide,C(C(=O)N)Cl,118,6332,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15238,Alfa Aesar,2,118,121,3
+6572,bisphenol a,CC(C)(c1ccc(cc1)O)c2ccc(cc2)O,156,6371,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10324,Alfa Aesar,2,153,156,3
+478,"1,4-dihydroxyanthraquinone",c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)O,197,6433,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11010,Alfa Aesar,2,197,200,3
+6307,acenaphthenequinone,c1cc2cccc3c2c(c1)C(=O)C3=O,258,6468,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23466,Alfa Aesar,2,258,261,3
+3408,"3,5-dibromosalicylaldehyde",c1c(cc(c(c1C=O)O)Br)Br,83,6757,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13729,Alfa Aesar,2,83,86,3
+15037,"1H-Indole-2,3-dione",O=C1c2ccccc2NC1=O,200,6787,http://msds.chem.ox.ac.uk/,academic website,2,200,203,3
+925,"(1,2-dibromoethyl)benzene",c1ccc(cc1)C(CBr)Br,72,6878,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24990,Alfa Aesar,2,72,75,3
+14092,benzoylacetone,O=C(CC(C)=O)c1ccccc1,59,6898,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,56,59,3
+2927,2-methylindole,Cc1cc2ccccc2[nH]1,58,6954,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10764,Alfa Aesar,2,58,61,3
+5850,5-chloro-2-methylaniline,Cc1ccc(cc1N)Cl,23,6990,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21392,Alfa Aesar,2,23,26,3
+5261,4-iodobenzenesulfonyl chloride,c1cc(ccc1S(=O)(=O)Cl)I,82,7121,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24416,Alfa Aesar,2,82,85,3
+8083,N-isopropyl-n'-phenyl-p-phenylenediamine,CC(C)Nc1ccc(cc1)Nc2ccccc2,77,7292,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25378,Alfa Aesar,2,74,77,3
+1656,"2,5-dimethyl-2,5-hexanediol",CC(C)(CCC(C)(C)O)O,89,7740,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11984,Alfa Aesar,2,89,92,3
+14671,diethyl_sebacate,O=C(CCCCCCCCC(=O)OCC)OCC,2,7758,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,2,5,3
+4145,3-nitrobenzoyl chloride,c1cc(cc(c1)[N+](=O)[O-])C(=O)Cl,33,8181,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10579,Alfa Aesar,2,33,36,3
+8304,p-quaterphenyl,c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccccc4,317,8353,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17788,Alfa Aesar,2,317,320,3
+15968,"N'',N'''-Diphenylcarbonohydrazide",O=C(NNc1ccccc1)NNc2ccccc2,173,8459,http://msds.chem.ox.ac.uk/,academic website,2,170,173,3
+5170,4-fluorophenylacetic acid,c1cc(ccc1CC(=O)O)F,83,9454,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10646,Alfa Aesar,2,83,86,3
+5914,5-fluoro-2-nitrophenol,c1cc(c(cc1F)O)[N+](=O)[O-],33,9549,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12568,Alfa Aesar,2,33,36,3
+5407,4-methylcatechol,Cc1ccc(c(c1)O)O,68,9564,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04495,Alfa Aesar,2,65,68,3
+14952,"1,3-Dioxane",C1CCOCO1,-42,10018,http://msds.chem.ox.ac.uk/,academic website,2,-45,-42,3
+7235,flavone,c1ccc(cc1)c2cc(=O)c3ccccc3o2,97,10230,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13627,Alfa Aesar,2,97,100,3
+8221,pentachloroaniline,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N,232,10243,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20327,Alfa Aesar,2,232,235,3
+1713,"2,6-dibromoquinone-4-chloroimide",C1=C(C(=O)C(=CC1=NCl)Br)Br,80,10378,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12207,Alfa Aesar,2,80,83,3
+6065,6-aminoquinoline,c1cc2cc(ccc2nc1)N,117,10895,http://www.alfa.com/en/GP100W.pgm?DSSTK=L13819,Alfa Aesar,2,114,117,3
+3831,3'-chloroacetanilide,CC(=O)Nc1cccc(c1)Cl,77,11009,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14921,Alfa Aesar,2,77,80,3
+441,"1,5-dinitronaphthalene",c1cc2c(cccc2[N+](=O)[O-])c(c1)[N+](=O)[O-],216,11310,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13869,Alfa Aesar,2,216,219,3
+8094,N-methylbenzamide,CNC(=O)c1ccccc1,79,11460,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18057,Alfa Aesar,2,79,82,3
+8716,valeramide,CCCCC(=O)N,103,11795,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14601,Alfa Aesar,2,103,106,3
+67,1-phenylpyrrole,c1ccc(cc1)n2cccc2,59,11970,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07973,Alfa Aesar,2,59,62,3
+8161,N-tetracosane,CCCCCCCCCCCCCCCCCCCCCCCC,51,12072,http://www.alfa.com/en/GP100W.pgm?DSSTK=42462,Alfa Aesar,2,51,54,3
+683,"1,2-cyclohexanedione",C1CCC(=O)C(=O)C1,37,12465,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14401,Alfa Aesar,2,37,40,3
+8664,tri-n-butylphosphine oxide,CCCCP(=O)(CCCC)CCCC,67,12586,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13629,Alfa Aesar,2,64,67,3
+1824,"2,6-dimethylquinoline",Cc1ccc2c(c1)ccc(n2)C,57,12840,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23934,Alfa Aesar,2,57,60,3
+5961,5-methoxyindole,COc1ccc2c(c1)cc[nH]2,54,13272,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25290,Alfa Aesar,2,54,57,3
+6315,acetic hydrazide,CC(=O)NN,64,13420,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10969,Alfa Aesar,2,64,67,3
+2529,2-decanol,CCCCCCCCC(C)O,-5,13616,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05688,Alfa Aesar,2,-5,-2,3
+7693,methyl phenyl sulfoxide,CS(=O)c1ccccc1,29,13860,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15009,Alfa Aesar,2,29,32,3
+6786,dibenzosuberone,c1ccc2c(c1)CCc3ccccc3C2=O,33,13927,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18405,Alfa Aesar,2,30,33,3
+5725,5-benzyloxyindole,c1ccc(cc1)COc2ccc3c(c2)cc[nH]3,99,13959,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25143,Alfa Aesar,2,99,102,3
+2722,2'-hydroxy-5'-methylacetophenone,Cc1ccc(c(c1)C(=O)C)O,47,14340,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13136,Alfa Aesar,2,47,50,3
+519,"1,4-bis(5-phenyloxazol-2-yl)benzene",c1ccc(cc1)c2cnc(o2)c3ccc(cc3)c4ncc(o4)c5ccccc5,242,14960,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12321,Alfa Aesar,2,242,245,3
+5599,4-vinylbiphenyl,C=Cc1ccc(cc1)c2ccccc2,116,15998,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11869,Alfa Aesar,2,116,119,3
+3421,"3,5-dichloro-4-hydroxybenzoic acid",c1c(cc(c(c1Cl)O)Cl)C(=O)O,268,17704,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12923,Alfa Aesar,2,265,268,3
+14564,"6-chloro-2,4-dinitroaniline",Nc1c(cc(cc1Cl)[N+]([O-])=O)[N+]([O-])=O,157,17987,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,154,157,3
+103,1-naphthalenemethanol,c1ccc2c(c1)cccc2CO,61,19669,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01347,Alfa Aesar,2,61,64,3
+8047,N-ethylphthalimide,CCN1C(=O)c2ccccc2C1=O,76,19862,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16014,Alfa Aesar,2,76,79,3
+4133,3'-nitroacetanilide,CC(=O)Nc1cccc(c1)[N+](=O)[O-],152,28947,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22062,Alfa Aesar,2,152,155,3
+16184,Trioctylphosphine oxide,CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC,52,59020,http://msds.chem.ox.ac.uk/,academic website,2,52,55,3
+2554,2-ethoxyphenol,CCOc1ccccc1O,26,60121,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24755,Alfa Aesar,2,26,29,3
+5306,4-methoxy-2-nitroaniline,COc1ccc(c(c1)[N+](=O)[O-])N,127,60158,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11673,Alfa Aesar,2,124,127,3
+3966,3-fluorophenylacetic acid,c1cc(cc(c1)F)CC(=O)O,46,60937,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15635,Alfa Aesar,2,43,46,3
+3348,"3,4-dimethoxytoluene",Cc1ccc(c(c1)OC)OC,27,61434,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15558,Alfa Aesar,2,24,27,3
+6303,9-octadecynoic acid,CCCCCCCCC#CCCCCCCCC(=O)O,45,61475,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01294,Alfa Aesar,2,45,48,3
+2255,"2-carboxy-3,4-dimethoxybenzaldehyde",COc1ccc(c(c1OC)C(=O)O)C=O,147,61517,http://www.alfa.com/en/GP100W.pgm?DSSTK=L16263,Alfa Aesar,2,147,150,3
+8089,N-methyl-2-nitroaniline,CNc1ccccc1[N+](=O)[O-],35,62372,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19538,Alfa Aesar,2,35,38,3
+407,"1,8-octanediol",C(CCCCO)CCCO,60,62628,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15402,Alfa Aesar,2,60,63,3
+1213,"2,3,5,6-tetrafluorophenylhydrazine",c1c(c(c(c(c1F)F)NN)F)F,89,62756,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22600,Alfa Aesar,2,89,92,3
+1716,"2,6-dichloro-3-cyano-4-methylpyridine",Cc1cc(nc(c1C#N)Cl)Cl,110,63319,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20346,Alfa Aesar,2,110,113,3
+924,2-(bromomethyl)naphthalene,c1ccc2cc(ccc2c1)CBr,53,63503,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24568,Alfa Aesar,2,53,56,3
+1676,"2,5-diphenylfuran",c1ccc(cc1)c2ccc(o2)c3ccccc3,88,63567,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13424,Alfa Aesar,2,88,91,3
+3039,2-phenylquinoline,c1ccc(cc1)c2ccc3ccccc3n2,83,64618,http://www.alfa.com/en/GP100W.pgm?DSSTK=H31920,Alfa Aesar,2,83,86,3
+4533,4-acetylphenoxyacetic acid,CC(=O)c1ccc(cc1)OCC(=O)O,173,67230,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00426,Alfa Aesar,2,173,176,3
+5498,4-nitrophenyl isothiocyanate,c1cc(ccc1N=C=S)[N+](=O)[O-],108,67597,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11042,Alfa Aesar,2,108,111,3
+1624,"2,5-difluorobenzoic acid",c1cc(c(cc1F)C(=O)O)F,130,68816,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10503,Alfa Aesar,2,130,133,3
+5021,4-cyanobenzamide,c1cc(ccc1C#N)C(=O)N,227,68899,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25600,Alfa Aesar,2,224,227,3
+1076,2-(trifluoromethyl)phenylacetonitrile,c1ccc(c(c1)CC#N)C(F)(F)F,30,68907,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23267,Alfa Aesar,2,30,33,3
+6495,benzyl phenyl sulfone,c1ccc(cc1)CS(=O)(=O)c2ccccc2,149,69027,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04201,Alfa Aesar,2,146,149,3
+14655,"2,5-dibromoaniline",Brc1ccc(Br)c(N)c1,51,69628,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,51,54,3
+6584,bromopentamethylbenzene,Cc1c(c(c(c(c1C)C)Br)C)C,162,71166,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02451,Alfa Aesar,2,162,165,3
+8380,quinoline-2-carboxaldehyde,c1ccc2c(c1)ccc(n2)C=O,68,71926,http://www.alfa.com/en/GP100W.pgm?DSSTK=L20202,Alfa Aesar,2,68,71,3
+1805,"2,6-dimethoxynaphthalene",COc1ccc2cc(ccc2c1)OC,153,71934,http://www.alfa.com/en/GP100W.pgm?DSSTK=H28366,Alfa Aesar,2,150,153,3
+12747,Diphenylpropionic acid,O=C(O)C(C)(c1ccccc1)c1ccccc1,173,71976,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4329,2,173,176,3
+7079,ethyl 3-amino-1h-pyrazole-4-carboxylate,CCOC(=O)c1c[nH]nc1N,106,73512,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10882,Alfa Aesar,2,103,106,3
+14638,2-hexadecanol,CC(O)CCCCCCCCCCCCCC,47,77368,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,44,47,3
+2541,2-ethoxy-1-naphthaldehyde,CCOc1ccc2ccccc2c1C=O,112,79481,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25306,Alfa Aesar,2,112,115,3
+8650,trimethylacetylacetonitrile,CC(C)(C)C(=O)CC#N,68,97904,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16309,Alfa Aesar,2,68,71,3
+15201,"2,6-Dimethylmorpholine",CC1CNCC(C)O1,-85,99508,http://msds.chem.ox.ac.uk/,academic website,2,-88,-85,3
+14264,o-cyanobiphenyl,N#Cc2ccccc2c1ccccc1,38,124512,http://de.wikipedia.org/wiki/Beilsteins_Handbuch_der_Organischen_Chemie,Beilstein F. K.; Beilsteins Handbuch der Organischen Chemie. Springer; Berlin; 1972.,2,38,41,3
+6798,dibenzyl phthalate,c1ccc(cc1)COC(=O)c2ccccc2C(=O)OCc3ccccc3,41,191496,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04985,Alfa Aesar,2,41,44,3
+6649,cholic acid,C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,201,192176,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11257,Alfa Aesar,2,198,201,3
+8226,pentadecanolide,C1CCCCCCCOC(=O)CCCCCC1,35,205386,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11341,Alfa Aesar,2,32,35,3
+14855,"1-(3,5-Difluoro-4-hydroxyphenyl)propan-1-one",Fc1cc(cc(F)c1O)C(=O)CC,127,453123,http://msds.chem.ox.ac.uk/,academic website,2,127,130,3
+4396,"4,4'-diacetoxybiphenyl",CC(=O)Oc1ccc(cc1)c2ccc(cc2)OC(=O)C,164,525308,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21403,Alfa Aesar,2,161,164,3
+1907,"2-amino-3,6-dichlorobenzoic acid",c1cc(c(c(c1Cl)C(=O)O)N)Cl,152,525531,http://www.alfa.com/en/GP100W.pgm?DSSTK=L12850,Alfa Aesar,2,152,155,3
+6663,"cis-2-butene-1,4-diol",C(/C=CCO)O,7,558888,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19182,Alfa Aesar,2,4,7,3
+7599,methyl 4-chloro-3-nitrobenzoate,COC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl,80,642951,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07407,Alfa Aesar,2,80,83,3
+8564,trans-2-nitrocinnamic acid,c1ccc(c(c1)/C=C/C(=O)O)[N+](=O)[O-],247,643069,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13171,Alfa Aesar,2,244,247,3
+3097,3-(2-furyl)acrolein,c1cc(oc1)/C=C/C=O,51,1266397,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13042,Alfa Aesar,2,51,54,3
+8588,trans-cinnamonitrile,c1ccc(cc1)/C=C/C#N,19,1267328,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25503,Alfa Aesar,2,19,22,3
+2796,"2-mercapto-5-methyl-1,3,4-thiadiazole",Cc1nnc(s1)S,184,1414905,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21355,Alfa Aesar,2,184,187,3
+25436,sulfathiourea,Nc1ccc(cc1)S(=O)(=O)NC(N)=S,182,2272143,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,179,182,3
+4564,4-amino-2-nitrophenol,c1cc(c(cc1N)[N+](=O)[O-])O,129,2661194,http://www.alfa.com/en/GP100W.pgm?DSSTK=H27694,Alfa Aesar,2,126,129,3
+2977,2-nitrobenzhydrazide,c1ccc(c(c1)C(=O)NN)[N+](=O)[O-],121,3009396,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21330,Alfa Aesar,2,121,124,3
+14779,"(2E)-2-(Hydroxyimino)-1,2-diphenylethanol",OC(C(=NO)c1ccccc1)c2ccccc2,154,4510333,http://msds.chem.ox.ac.uk/,academic website,2,151,154,3
+4975,4'-chlorochalcone,c1ccc(cc1)/C=C/C(=O)c2ccc(cc2)Cl,99,4526147,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13772,Alfa Aesar,2,96,99,3
+7420,L-m-tyrosine,c1cc(cc(c1)O)C[C@@H](C(=O)O)N,265,5323512,http://www.alfa.com/en/GP100W.pgm?DSSTK=H27224,Alfa Aesar,2,265,268,3
+5396,4'-methylacetanilide,Cc1ccc(cc1)NC(=O)C,149,10243171,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13721,Alfa Aesar,2,149,152,3
+8610,trichloroacrylic acid,C(=C(Cl)Cl)(C(=O)O)Cl,73,10289059,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12299,Alfa Aesar,2,73,76,3
+6631,chlorodifluoroacetic acid,C(=O)(C(F)(F)Cl)O,22,10800462,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14369,Alfa Aesar,2,22,25,3
+8433,succinyl chloride,C(CC(=O)Cl)C(=O)Cl,17,13867055,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18389,Alfa Aesar,2,17,20,3
+9031,(E)-1-(4-Methoxyphenyl)-2-phenyldiazene,O(C)c1ccc(N=Nc2ccccc2)cc1,53,21169898,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-606,2,53,56,3
+5245,4-hydroxyphenylacetic acid,c1cc(ccc1CC(=O)O)O,149,124,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15018,Alfa Aesar,3,149,152,3
+15819,Glycol acid,O=C(O)CO,80,737,http://msds.chem.ox.ac.uk/,academic website,3,77,80,3
+16117,Stearic acid,O=C(O)CCCCCCCCCCCCCCCCC,68,5091,http://msds.chem.ox.ac.uk/,academic website,3,68,71,3
+14885,"1,1,1-Trichloroethane",CC(Cl)(Cl)Cl,-33,6042,http://msds.chem.ox.ac.uk/,academic website,3,-33,-30,3
+15865,Iodoform,IC(I)I,121.5,6134,http://msds.chem.ox.ac.uk/,academic website,3,119,122,3
+8647,trimethylacetic acid,CC(C)(C)C(=O)O,33,6177,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10776,Alfa Aesar,3,33,36,3
+15538,7H-Benzo[de]anthracen-7-one,O=C3c4ccccc4c2cccc1cccc3c12,170,6442,http://msds.chem.ox.ac.uk/,academic website,3,170,173,3
+14200,4-chloro-2-nitrotoluene,Cc1ccc(Cl)cc1[N+]([O-])=O,39,6709,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,36,39,3
+15172,"2,4-Dimethyl-1-nitrobenzene",Cc1cc(C)ccc1[N+](=O)[O-],7,6725,http://msds.chem.ox.ac.uk/,academic website,3,6,9,3
+14496,chlorodiphenylmethane,ClC(c1ccccc1)c2ccccc2,16,6768,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,16,19,3
+15034,1H-Benzotriazole,c1cccc2nnnc12,97,6950,http://msds.chem.ox.ac.uk/,academic website,3,97,100,3
+15372,3-Chloro-4-methylaniline,Nc1cc(Cl)c(C)cc1,26,6985,http://msds.chem.ox.ac.uk/,academic website,3,23,26,3
+13865,5-chloro-2-hydroxyaniline,Nc1cc(Cl)ccc1O,143,6995,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,140,143,3
+15010,1-Chloro-4-(trifluoromethyl)benzene,FC(F)(F)c1ccc(Cl)cc1,-36,7116,http://msds.chem.ox.ac.uk/,academic website,3,-36,-33,3
+14491,2-chloro-4-nitrobenzoic_acid,OC(=O)c1ccc(cc1Cl)[N+]([O-])=O,139,7168,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,139,142,3
+15871,Isonicotinonitrile,N#Cc1ccncc1,76,7225,http://msds.chem.ox.ac.uk/,academic website,3,76,79,3
+14540,p-bromoacetanilide,Brc1ccc(NC(C)=O)cc1,166,7399,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,166,169,3
+14551,"1,2-diphenoxyethane",C(COc1ccccc1)Oc2ccccc2,95,7427,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,95,98,3
+14065,4-chlorobenzyl_chloride,ClCc1ccc(Cl)cc1,30,7437,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,28,31,3
+14397,p-bromochlorobenzene,Clc1ccc(Br)cc1,67,7518,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,65,68,3
+14690,1-octadecanol,CCCCCCCCCCCCCCCCCCO,61,7928,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,58,61,3
+14943,"1,3-Dichloro-5,5-dimethylimidazolidine-2,4-dione",O=C1N(Cl)C(=O)N(Cl)C1(C)C,135,8057,http://msds.chem.ox.ac.uk/,academic website,3,132,135,3
+6720,cyclooctane,C1CCCCCCC1,12,8909,http://www.alfa.com/en/GP100W.pgm?DSSTK=L15000,Alfa Aesar,3,12,15,3
+14224,5-chlorosalicylic_acid,Oc1ccc(Cl)cc1C(=O)O,171,9075,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,171,174,3
+15020,1-Cyanoguanidine,N=C(N)NC#N,208,9611,http://msds.chem.ox.ac.uk/,academic website,3,208,211,3
+8293,"pinane, endo exo",CC1CCC2CC1C2(C)C,-53,9724,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20763,Alfa Aesar,3,-53,-50,3
+15544,"9,10-Dihydroanthracene",c1ccc2Cc3ccccc3Cc2c1,109,11446,http://msds.chem.ox.ac.uk/,academic website,3,108,111,3
+5343,4-methoxybiphenyl,COc1ccc(cc1)c2ccccc2,88,11449,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01260,Alfa Aesar,3,88,91,3
+2748,2-hydroxyphenylacetic acid,c1ccc(c(c1)CC(=O)O)O,146,11476,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13924,Alfa Aesar,3,146,149,3
+14571,o-iodoaniline,Ic1ccccc1N,58,11500,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,55,58,3
+14662,"2,4-dibromophenol",Brc1cc(Br)c(O)cc1,40,11510,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,37,40,3
+14652,p-iodobenzoic_acid,OC(=O)c1ccc(I)cc1,273,11588,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,270,273,3
+14306,p-bromobenzonitrile,N#Cc1ccc(Br)cc1,111,11662,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,111,114,3
+13788,p-chlorobenzonitrile,N#Cc1ccc(Cl)cc1,92,11663,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,92,95,3
+15762,Docosane,CCCCCCCCCCCCCCCCCCCCCC,42,11899,http://msds.chem.ox.ac.uk/,academic website,3,42,45,3
+14220,4-chloro-3-nitroaniline,O=[N+]([O-])c1cc(N)ccc1Cl,100,11967,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,100,103,3
+16173,Tridecanoic acid,O=C(O)CCCCCCCCCCCC,41.5,12013,http://msds.chem.ox.ac.uk/,academic website,3,41.5,44.5,3
+6005,5-nitro-2-furoic acid,c1cc(oc1C(=O)O)[N+](=O)[O-],187,12057,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10597,Alfa Aesar,3,184,187,3
+14776,(2-Amino-5-chlorophenyl)(phenyl)methanone,Nc2ccc(Cl)cc2C(=O)c1ccccc1,96,12339,http://msds.chem.ox.ac.uk/,academic website,3,96,99,3
+15532,"6-Methoxy-1,3-benzothiazol-2-amine",COc1ccc2nc(N)sc2c1,166,14869,http://msds.chem.ox.ac.uk/,academic website,3,163,166,3
+4149,3-nitrobiphenyl,c1ccc(cc1)c2cccc(c2)[N+](=O)[O-],59,15596,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01246,Alfa Aesar,3,59,62,3
+14493,2-chloro-3-nitrobenzoic_acid,O=[N+]([O-])c1cccc(C(=O)O)c1Cl,181,18716,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,181,184,3
+14222,2-chloro-5-nitroaniline,Nc1cc(ccc1Cl)[N+]([O-])=O,118,21272,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,118,121,3
+13855,2-chlorobenzyl alcohol,OCc1ccccc1Cl,70,26799,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,70,73,3
+15343,"3,3-Bis(4-hydroxy-5-isopropyl-2-methylphenyl)-2-benzofuran-1(3H)-one",CC(C)c1cc(c(C)cc1O)C3(OC(=O)c2ccccc23)c4cc(C(C)C)c(O)cc4C,250,29054,http://msds.chem.ox.ac.uk/,academic website,3,250,253,3
+6530,biphenyl-4-carboxylic acid,c1ccc(cc1)c2ccc(cc2)C(=O)O,225,60090,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12438,Alfa Aesar,3,225,228,3
+14136,"2,5-dimethoxybenzaldehyde",COc1ccc(cc1C=O)OC,52,60092,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,49,52,3
+15198,"2,6-Dimethoxy-1,4-benzoquinone",COC1=CC(=O)C=C(OC)C1=O,253,61560,http://msds.chem.ox.ac.uk/,academic website,3,253,256,3
+14138,"2,4-dimethoxybenzaldehyde",COc1cc(ccc1C=O)OC,72,62390,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,69,72,3
+14622,p-iodoanisole,Ic1ccc(OC)cc1,50,62877,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,50,53,3
+4361,4-(trifluoromethyl)benzophenone,c1ccc(cc1)C(=O)c2ccc(cc2)C(F)(F)F,118,62966,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20775,Alfa Aesar,3,115,118,3
+6523,biphenyl-2-carboxylic acid,c1ccc(cc1)c2ccccc2C(=O)O,112,63538,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12049,Alfa Aesar,3,112,115,3
+4404,"4,4'-dibromobenzophenone",c1cc(ccc1C(=O)c2ccc(cc2)Br)Br,174,65700,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08200,Alfa Aesar,3,174,177,3
+14392,"3,4-dichloroacetophenone",Clc1ccc(cc1Cl)C(C)=O,73,68350,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,73,76,3
+13981,methyl_3-hydroxybenzoate,Oc1cc(ccc1)C(=O)OC,74,79453,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,71,74,3
+17333,quinine,COc1cc2c(cc1)nccc2[C@@H](O)[C@@H]4C[C@@H]3CC[N@]4C[C@@H]3C=C,177,84989,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?480,3,174,177,3
+14594,m-bromocinnamic_acid,Brc1cc(/C=C/C(=O)O)ccc1,177,678734,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,177,180,3
+27316,"(1E,4E)-1,5-Di(2-naphthyl)-1,4-pentadien-3-one",O=C(\C=C\c2ccc1c(cccc1)c2)\C=C\c2ccc1c(cccc1)c2,242,4523376,http://pubs.acs.org/doi/abs/10.1021/ja00233a004,Journal of the American Chemical Society,3,242,245,3
+6575,bromoacetic acid,C(C(=O)O)Br,47,10301338,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14403,Alfa Aesar,3,47,50,3
+15122,"2,2'-[Ethane-1,2-diylbis(oxy)]diethanol",OCCOCCOCCO,-4,13835895,http://msds.chem.ox.ac.uk/,academic website,3,-7,-4,3
+13545,2-ethylaniline,CCc1ccccc1N,-44,13860641,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-47,-44,3
+14633,p-chloroiodobenzene,Ic1ccc(Cl)cc1,54,13868660,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,54,57,3
+14216,m-bromophenol,Oc1cc(Br)ccc1,31,13875441,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,30,33,3
+15463,"4-Hexylbenzene-1,3-diol",Oc1cc(O)ccc1CCCCCC,65,21106121,http://msds.chem.ox.ac.uk/,academic website,3,65,68,3
+15162,"2,4,6-Trimethylpyridine",Cc1cc(C)cc(C)n1,-46,21106174,http://msds.chem.ox.ac.uk/,academic website,3,-46,-43,3
+14198,o-bromoaniline,Nc1ccccc1Br,30,21111816,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,29,32,3
+14461,2-bromomesitylene,Cc1cc(C)c(Br)c(C)c1,2,21112244,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-1,2,3
+14528,1-bromo-4-tert-butylbenzene,CC(C)(C)c1ccc(Br)cc1,16,21171393,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,16,19,3
+27501,2-Aminobenzoic acid,C1=CC=C(C(=C1)C(=O)O)N,144,222,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,144,147,3
+15654,Butyraldehyde,CCCC=O,-96,256,http://msds.chem.ox.ac.uk/,academic website,4,-99,-96,3
+13964,p-nitrobenzaldehyde,O=[N+]([O-])c1ccc(C=O)cc1,108,526,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,105,108,3
+28048,Dimetridazole,CC1=NC=C(N1C)[N+](=O)[O-],140,2980,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,137,140,3
+8875,perphenazine,OCCN4CCN(CCCN2c1ccccc1Sc3ccc(Cl)cc23)CC4,94,4586,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1321,4,94,97,3
+28464,prednisone,O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)\C=C/[C@]1(C)[C@H]4C(=O)C[C@@]23C,234,5656,http://www.amazon.com/gp/product/0849304865/,CRC Handbook of Chemistry and Physics,4,234,237,3
+15072,1-Naphthyl methylcarbamate,CNC(=O)Oc2cccc1ccccc12,142,5899,http://msds.chem.ox.ac.uk/,academic website,4,142,145,3
+15454,4-Chlorobenzoic acid,OC(=O)c1ccc(Cl)cc1,243,6079,http://msds.chem.ox.ac.uk/,academic website,4,240,243,3
+15866,Iodomethane,CI,-64,6088,http://msds.chem.ox.ac.uk/,academic website,4,-67,-64,3
+16799,Butethal,O=C1NC(=O)NC(=O)C1(CCCC)CC,128.5,6229,http://www.drugbank.ca/drugs/DB01353,DrugBank,4,125.5,128.5,3
+15753,Diphenylmethanol,OC(c1ccccc1)c2ccccc2,66,6770,http://msds.chem.ox.ac.uk/,academic website,4,66,69,3
+14188,2'-acetonaphthone,CC(=O)c1ccc2ccccc2c1,53,6855,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,53,56,3
+15907,Methyl benzoate,COC(=O)c1ccccc1,-12,6883,http://msds.chem.ox.ac.uk/,academic website,4,-15,-12,3
+15485,4-Methylbenzenesulfonyl chloride,Cc1ccc(cc1)S(=O)(Cl)=O,68,7119,http://msds.chem.ox.ac.uk/,academic website,4,68,71,3
+15832,Heptanoic acid,CCCCCCC(=O)O,-9,7803,http://msds.chem.ox.ac.uk/,academic website,4,-9,-6,3
+16198,Undecan-2-one,CC(=O)CCCCCCCCC,12,7871,http://msds.chem.ox.ac.uk/,academic website,4,12,15,3
+15708,Dibutyl ether,CCCCOCCCC,-97.9,8569,http://msds.chem.ox.ac.uk/,academic website,4,-98,-95,3
+15930,N-(2-Hydroxyphenyl)acetamide,Oc1ccccc1NC(C)=O,205,11477,http://msds.chem.ox.ac.uk/,academic website,4,205,208,3
+15733,Dimethyl carbonate,O=C(OC)OC,1,11526,http://msds.chem.ox.ac.uk/,academic website,4,1,4,3
+14922,"1,2-Diiodoethane",ICCI,80,11723,http://msds.chem.ox.ac.uk/,academic website,4,80,83,3
+15045,1-Iodo-4-nitrobenzene,Ic1ccc(cc1)[N+](=O)[O-],176,11982,http://msds.chem.ox.ac.uk/,academic website,4,173,176,3
+5257,4'-iodoacetophenone,CC(=O)c1ccc(cc1)I,83,65701,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16794,Alfa Aesar,4,83,86,3
+13514,"1,6-hexanediol",OCCCCCCO,45,13839416,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,42,45,3
+15005,"1-Chloro-2,4-dinitrobenzene",O=[N+]([O-])c1cc(ccc1Cl)[N+]([O-])=O,53,13868426,http://msds.chem.ox.ac.uk/,academic website,4,50,53,3
+1610,"2,5-dichloro-p-xylene",Cc1cc(c(cc1Cl)C)Cl,69,13868642,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21344,Alfa Aesar,4,68,71,3
+15457,4-Chlorophenol,Oc1ccc(Cl)cc1,44,13875219,http://msds.chem.ox.ac.uk/,academic website,4,41,44,3
+14953,"1,3-Diphenylacetone",O=C(Cc1ccccc1)Cc2ccccc2,32,21105887,http://msds.chem.ox.ac.uk/,academic website,4,32,35,3
+15009,1-Chloro-3-nitrobenzene,O=[N+]([O-])c1cc(Cl)ccc1,45,21106013,http://msds.chem.ox.ac.uk/,academic website,4,43,46,3
+14857,1-(3-Nitrophenyl)ethanone,O=[N+]([O-])c1cc(ccc1)C(C)=O,81,21106145,http://msds.chem.ox.ac.uk/,academic website,4,78,81,3
+15655,Butyric acid,CCCC(=O)O,-5,259,http://msds.chem.ox.ac.uk/,academic website,5,-8,-5,3
+13817,p-nitrophenol,O=[N+]([O-])c1ccc(O)cc1,115,955,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,5,112,115,3
+8895,pyrazinamide,NC(=O)c1cnccn1,189,1017,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1341,5,189,192,3
+16094,Propyl acetate,CC(=O)OCCC,-95,7706,http://msds.chem.ox.ac.uk/,academic website,5,-95,-92,3
+27510,2-Chlorobenzoic acid,C1=CC=C(C(=C1)C(=O)O)Cl,140,8071,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,139,142,3
+16019,Nonan-1-ol,CCCCCCCCCO,-7,8574,http://msds.chem.ox.ac.uk/,academic website,5,-7,-4,3
+28597,Thioxanthen-9-one,C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2,211,9873,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,209,212,3
+14901,"1,1'-Ethyne-1,2-diyldibenzene",C(#Cc1ccccc1)c2ccccc2,60,9961,http://msds.chem.ox.ac.uk/,academic website,5,60,63,3
+27981,cyclopropanecarboxylic acid,C1(CC1)C(=O)O,18,14890,http://www.chemblink.com/products/1759-53-1.htm,ChemBlink,5,15.5,18.5,3
+3516,"3,5-dimethylphenol",Cc1cc(cc(c1)O)C,63,13839110,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12236,Alfa Aesar,5,62.5,65.5,3
+15614,Benzyl benzoate,O=C(OCc1ccccc1)c2ccccc2,18,13856959,http://msds.chem.ox.ac.uk/,academic website,5,18,21,3
+15063,1-Methyl-4-nitrobenzene,Cc1ccc(cc1)[N+](=O)[O-],51,13863774,http://msds.chem.ox.ac.uk/,academic website,5,51,54,3
+16121,Succinic acid,O=C(O)CCC(=O)O,185,1078,http://msds.chem.ox.ac.uk/,academic website,6,185,188,3
+28303,Naproxen,CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O,155,1262,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,152,155,3
+27850,Benzoin,C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O,137,8093,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,134,137,3
+27566,"2,4-Dichlorophenol",C1=CC(=C(C=C1Cl)Cl)O,42.5,8140,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,42,45,3
+15144,"2,3-Dichlorophenol",Oc1cccc(Cl)c1Cl,56,10857,http://msds.chem.ox.ac.uk/,academic website,6,56,59,3
+27840,Benzo[a]pyrene,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,176,2246,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,176,179,3
+13770,phenylacetic_acid,OC(=O)Cc1ccccc1,79,10181341,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,7,76,79,3
+27790,Anthracene,C1=CC=C2C=C3C=CC=CC3=CC2=C1,216.3,8111,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),8,215,218,3
+28605,trans-Stilbene,C1=CC=C(C=C1)/C=C/C2=CC=CC=C2,125,553649,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),8,123,126,3
+27895,Caffeine,CN1C=NC2=C1C(=O)N(C(=O)N2C)C,236,2424,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),9,235,238,3
+15974,"N~4~-(7-Chloroquinolin-4-yl)-N~1~,N~1~-diethylpentane-1,4-diamine",CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,87,2618,http://msds.chem.ox.ac.uk/,academic website,10,86.5,89.5,3
+16050,Pent-1-ene,CCCC=C,-165,7713,http://msds.chem.ox.ac.uk/,academic website,4,-165.2,-162.12,3.08
+15864,Iodoethane,CCI,-108,6100,http://msds.chem.ox.ac.uk/,academic website,4,-111.1,-108,3.1
+1041,2-(n-hexyloxy)ethanol,CCCCCCOCCO,-42,7878,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22385,Alfa Aesar,2,-45.1,-42,3.1
+16039,Octadecan-1-amine,CCCCCCCCCCCCCCCCCCN,56,15016,http://msds.chem.ox.ac.uk/,academic website,3,52.9,56,3.1
+13208,3-methyl-trans-2-pentene,CC=C(/C)CC,-138,557853,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-138,-134.8,3.2
+16037,o-Cresol,Cc1ccccc1O,33,13835772,http://msds.chem.ox.ac.uk/,academic website,4,29.8,33,3.2
+388,12-tricosanone,CCCCCCCCCCCC(=O)CCCCCCCCCCC,67,10426,http://www.alfa.com/en/GP100W.pgm?DSSTK=41444,Alfa Aesar,2,67,70.2,3.2
+8310,propionamide,CCC(=O)N,78,6330,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10521,Alfa Aesar,2,78,81.3,3.3
+15308,2-Methylpyridine,Cc1ccccn1,-70,13839199,http://msds.chem.ox.ac.uk/,academic website,3,-70,-66.7,3.3
+15653,Butylcyclohexane,CCCCC1CCCCC1,-75,14753,http://msds.chem.ox.ac.uk/,academic website,4,-78,-74.7,3.3
+15202,"2,6-Dimethylphenol",Cc1cccc(C)c1O,49,13839174,http://msds.chem.ox.ac.uk/,academic website,4,45.7,49,3.3
+27612,3-Methylbenzoic acid,CC1=CC(=CC=C1)C(=O)O,110,7140,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,108.7,112,3.3
+147,1-iodododecane,CCCCCCCCCCCCI,-3,19108,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11909,Alfa Aesar,3,-3,0.3,3.3
+16452,Diazoxide,Clc1ccc2NC(C)=NS(=O)(=O)c2c1,330.5,2911,http://www.drugbank.ca/drugs/DB01119,DrugBank,3,327.2,330.5,3.3
+8826,furonazide,CC(=NNC(=O)c1ccncc1)c2ccco2,199,4655810,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1272,3,199,202.3,3.3
+16204,Urea,NC(N)=O,136,1143,http://msds.chem.ox.ac.uk/,academic website,4,132.7,136,3.3
+15237,2-Chlorobenzaldehyde,O=Cc1ccccc1Cl,9,21106014,http://msds.chem.ox.ac.uk/,academic website,4,9,12.4,3.4
+27661,4-Bromoaniline,C1=CC(=CC=C1N)Br,66,7519,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,63,66.4,3.4
+17148,glutethimide,CCC1(CCC(=O)NC1=O)c2ccccc2,87.5,3367,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?295,2,84,87.5,3.5
+8132,N-phenylanthranilic acid,c1ccc(cc1)Nc2ccccc2C(=O)O,187,4233,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14340,Alfa Aesar,2,183.5,187,3.5
+15986,N-Cyclohexyl-4-methylbenzenesulfonamide,O=S(=O)(NC1CCCCC1)c2ccc(C)cc2,84.5,6381,http://msds.chem.ox.ac.uk/,academic website,2,84.5,88,3.5
+6875,diisobutylamine,CC(C)CNCC(C)C,-77,7794,http://www.alfa.com/en/GP100W.pgm?DSSTK=L15495,Alfa Aesar,2,-77,-73.5,3.5
+15735,Dimethyl ether,COC,-138,7956,http://msds.chem.ox.ac.uk/,academic website,2,-141.5,-138,3.5
+3439,"3,5-dichlorosalicylic acid",c1c(cc(c(c1C(=O)O)O)Cl)Cl,224,9073,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23641,Alfa Aesar,2,220.5,224,3.5
+5051,4-dimethylaminobenzophenone,CN(C)c1ccc(cc1)C(=O)c2ccccc2,89,10284,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20389,Alfa Aesar,2,89,92.5,3.5
+2705,2'-hydroxy-4'-methoxyacetophenone,CC(=O)c1ccc(cc1O)OC,49,10621,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22173,Alfa Aesar,2,49,52.5,3.5
+4538,"4-amino-1,2,4-triazole",c1nncn1N,86,10951,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17716,Alfa Aesar,2,82.5,86,3.5
+16007,Nitrosobenzene,O=Nc1ccccc1,65,10989,http://msds.chem.ox.ac.uk/,academic website,2,65,68.5,3.5
+2743,2-hydroxyisobutyric acid,CC(C)(C(=O)O)O,79,11181,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13146,Alfa Aesar,2,79,82.5,3.5
+7873,"N,N-dimethylurea",CN(C)C(=O)N,180,11244,http://www.alfa.com/en/GP100W.pgm?DSSTK=L05065,Alfa Aesar,2,180,183.5,3.5
+8368,pyrrole-2-carboxaldehyde,c1cc([nH]c1)C=O,43,13254,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12838,Alfa Aesar,2,43,46.5,3.5
+14930,"1,3,5-Triallyl-1,3,5-triazinane-2,4,6-trione",C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O,24,13329,http://msds.chem.ox.ac.uk/,academic website,2,20.5,24,3.5
+3816,3-chloro-4-methylphenol,Cc1ccc(cc1Cl)O,52,14163,http://www.alfa.com/en/GP100W.pgm?DSSTK=H27385,Alfa Aesar,2,52,55.5,3.5
+8275,phenylphosphonic acid,c1ccc(cc1)P(=O)(O)O,161,14560,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22939,Alfa Aesar,2,161,164.5,3.5
+14,1-phenylcyclohexanol,c1ccc(cc1)C2(CCCCC2)O,60,14582,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20877,Alfa Aesar,2,60,63.5,3.5
+7720,methylenediphosphonic acid,C(P(=O)(O)O)P(=O)(O)O,203,15308,http://www.alfa.com/en/GP100W.pgm?DSSTK=30279,Alfa Aesar,2,199.5,203,3.5
+14530,tetradecyl_aldehyde,CCCCCCCCCCCCCC=O,24,29031,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,20.5,24,3.5
+14967,"1,4-Diisocyanatobenzene",O=C=Nc1ccc(cc1)N=C=O,94,54970,http://msds.chem.ox.ac.uk/,academic website,2,94,97.5,3.5
+8117,N-octyl gallate,CCCCCCCCOC(=O)c1cc(c(c(c1)O)O)O,99,55194,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06081,Alfa Aesar,2,99,102.5,3.5
+8101,N-methylformanilide,CN(C=O)c1ccccc1,11,60103,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11829,Alfa Aesar,2,11,14.5,3.5
+5058,4-ethoxy-3-methoxybenzaldehyde,CCOc1ccc(cc1OC)C=O,61,60464,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10897,Alfa Aesar,2,61,64.5,3.5
+417,"1,8-diaminonaphthalene",c1cc2cccc(c2c(c1)N)N,63,61381,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15966,Alfa Aesar,2,63,66.5,3.5
+2561,2-ethyl-4-methylimidazole,CCc1[nH]cc(n1)C,47,63447,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15798,Alfa Aesar,2,47,50.5,3.5
+6972,diphenylacetyl chloride,c1ccc(cc1)C(c2ccccc2)C(=O)Cl,53,67212,http://www.alfa.com/en/GP100W.pgm?DSSTK=L00171,Alfa Aesar,2,53,56.5,3.5
+7891,N-acetylglycinamide,CC(=O)NC(=O)CN,138,68309,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24940,Alfa Aesar,2,138,141.5,3.5
+4317,4-(methylsulfonyl)benzoic acid,CS(=O)(=O)c1ccc(cc1)C(=O)O,273,70071,http://www.alfa.com/en/GP100W.pgm?DSSTK=H50230,Alfa Aesar,2,269.5,273,3.5
+6673,citraconic acid,C/C(=C/C(=O)O)/C(=O)O,90,553689,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04178,Alfa Aesar,2,90,93.5,3.5
+13211,3-methyl-cis-2-pentene,CC=C(C)CC,-135,559027,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-138.5,-135,3.5
+2905,2-methylbenzeneboronic acid,B(c1ccccc1C)(O)O,163,2015070,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23154,Alfa Aesar,2,163,166.5,3.5
+8562,trans-2-hexenoic acid,CCC/C=C/C(=O)O,33,4445834,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13571,Alfa Aesar,2,33,36.5,3.5
+4592,4'-aminoacetanilide,CC(=O)Nc1ccc(cc1)N,163,10297844,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20740,Alfa Aesar,2,163,166.5,3.5
+8289,phthaloyl chloride,c1ccc(c(c1)C(=O)Cl)C(=O)Cl,12,13865683,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08753,Alfa Aesar,2,12,15.5,3.5
+3644,3-aminopyridine,c1cc(cnc1)N,61,21111768,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13216,Alfa Aesar,2,61,64.5,3.5
+2122,"2-bromo-4,6-dichloroaniline",c1c(cc(c(c1Cl)N)Br)Cl,80,21168862,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18436,Alfa Aesar,2,80,83.5,3.5
+3272,"3,4-diaminopyridine",c1cncc(c1N)N,219,5705,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12465,Alfa Aesar,3,216.5,220,3.5
+16140,Tetraethyl orthosilicate,CCO[Si](OCC)(OCC)OCC,-86,6270,http://msds.chem.ox.ac.uk/,academic website,3,-86,-82.5,3.5
+1168,"2,3,4,5,6-pentafluorobenzyl alcohol",C(c1c(c(c(c(c1F)F)F)F)F)O,34,9535,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12119,Alfa Aesar,3,34,37.5,3.5
+5980,5-methylbenzimidazole,Cc1ccc2c(c1)nc[nH]2,115,11484,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15957,Alfa Aesar,3,112,115.5,3.5
+5406,4-methylbiphenyl,Cc1ccc(cc1)c2ccccc2,46,12047,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14702,Alfa Aesar,3,46,49.5,3.5
+15924,Methylphosphonic acid,CP(=O)(O)O,106,13220,http://msds.chem.ox.ac.uk/,academic website,3,105,108.5,3.5
+15984,N-Benzyl-9H-purin-6-amine,n2cnc(NCc1ccccc1)c3ncnc23,231,56177,http://msds.chem.ox.ac.uk/,academic website,3,231,234.5,3.5
+4081,3-methyl-2-pyridone,Cc1ccc[nH]c1=O,140,63658,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12700,Alfa Aesar,3,138,141.5,3.5
+15658,Carbonohydrazide,NNC(=O)NN,157.5,66578,http://msds.chem.ox.ac.uk/,academic website,3,154,157.5,3.5
+4370,4-(trifluoromethyl)phenylacetonitrile,c1cc(ccc1CC#N)C(F)(F)F,45,67895,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19386,Alfa Aesar,3,45,48.5,3.5
+13366,5-amino-1-pentanol,NCCCCCO,35,68156,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,35,38.5,3.5
+14698,"2,5-dibromonitrobenzene",O=[N+]([O-])c1cc(Br)ccc1Br,82,69450,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,82,85.5,3.5
+15784,Ethanethioamide,CC(N)=S,115,2006126,http://msds.chem.ox.ac.uk/,academic website,3,112,115.5,3.5
+27396,(2S)-1-amino-2-propanol,C[C@@H](CN)O,25,5641722,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14102,Alfa Aesar,3,21.5,25,3.5
+28524,salicylideneaniline,Oc1ccccc1C=Nc2ccccc2,51,10237273,http://www.sciencedirect.com/science/article/pii/0022286087850391,Journal of Molecular Structure,3,47.5,51,3.5
+2677,2-furoic acid,c1cc(oc1)C(=O)O,130,10251740,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11454,Alfa Aesar,3,130,133.5,3.5
+14375,p-bromoanisole,COc1ccc(Br)cc1,10,13881571,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,10,13.5,3.5
+8848,letrozole,N#Cc1ccc(cc1)C(c2ccc(C#N)cc2)n3cncn3,181,3765,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1294,4,181,184.5,3.5
+15175,"2,4-Dinitroaniline",O=[N+]([O-])c1cc(ccc1N)[N+]([O-])=O,176.5,7045,http://msds.chem.ox.ac.uk/,academic website,4,176.5,180,3.5
+14963,"1,4-Dibromobutane",BrCCCCBr,-20,7765,http://msds.chem.ox.ac.uk/,academic website,4,-20,-16.5,3.5
+14193,4-chlorophenylacetic_acid,Clc1ccc(CC(=O)O)cc1,103,15093,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,103,106.5,3.5
+15182,"2,5-Dichlorobenzoic acid",OC(=O)c1cc(Cl)ccc1Cl,152.5,10801689,http://msds.chem.ox.ac.uk/,academic website,4,152.5,156,3.5
+15738,Dimethyl phthalate,COC(=O)c1ccccc1C(=O)OC,2,13837329,http://msds.chem.ox.ac.uk/,academic website,4,2,5.5,3.5
+13550,"2,5-dimethylaniline",Cc1cc(N)c(C)cc1,12,13869434,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,12,15.5,3.5
+15000,1-Bromo-4-methylbenzene,Cc1ccc(Br)cc1,28.5,13875258,http://msds.chem.ox.ac.uk/,academic website,4,25,28.5,3.5
+15265,2-Hydroxy-3-methoxybenzaldehyde,Oc1c(cccc1OC)C=O,41,21105848,http://msds.chem.ox.ac.uk/,academic website,4,41,44.5,3.5
+15166,"2,4-Dichloro-1-nitrobenzene",O=[N+]([O-])c1ccc(Cl)cc1Cl,30.5,21106035,http://msds.chem.ox.ac.uk/,academic website,4,30.5,34,3.5
+27569,"2,4,5-trichlorophenol",Clc1cc(O)c(Cl)cc1Cl,69,7001,http://www.amazon.com/gp/product/0849304865/,CRC Handbook of Chemistry and Physics,5,65.5,69,3.5
+15461,4-Fluorophenol,Fc1ccc(O)cc1,45.5,9350,http://msds.chem.ox.ac.uk/,academic website,5,44.5,48,3.5
+27726,9-Methylanthracene,CC1=C2C=CC=CC2=CC3=CC=CC=C13,78,12524,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,78,81.5,3.5
+27946,Cortisone,C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,225,193441,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,222,225.5,3.5
+1323,"2,3-dimethylphenol",Cc1cccc(c1C)O,72,13839151,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22860,Alfa Aesar,5,71.5,75,3.5
+27449,"1,2,3,5-Tetrachlorobenzene",C1=C(C=C(C(=C1Cl)Cl)Cl)Cl,51.5,21106571,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,51.5,55,3.5
+15594,Benzamide,NC(=O)c1ccccc1,127,2241,http://msds.chem.ox.ac.uk/,academic website,6,126.5,130,3.5
+8833,haloperidol,OC2(CCN(CCCC(=O)c1ccc(F)cc1)CC2)c3ccc(Cl)cc3,148,3438,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1279,6,148,151.5,3.5
+28174,Hexamethylbenzene,CC1=C(C(=C(C(=C1C)C)C)C)C,167,6642,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,164,167.5,3.5
+28257,Methyl 4-aminobenzoate,COC(=O)C1=CC=C(C=C1)N,114,11585,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,110.5,114,3.5
+15196,"2,6-Dichlorophenol",Clc1cccc(Cl)c1O,68.5,6633,http://msds.chem.ox.ac.uk/,academic website,7,65,68.5,3.5
+28422,Phenacetin,CCOC1=CC=C(C=C1)NC(=O)C,135,4590,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),10,134,137.5,3.5
+27880,Butyl 4-hydroxybenzoate,CCCCOC(=O)C1=CC=C(C=C1)O,69,6916,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),11,68.5,72,3.5
+4236,4-(2-hydroxyethyl)morpholine,C1COCCN1CCO,2,55110,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22759,Alfa Aesar,2,-1.6,2,3.6
+20720,"cyclohexane, 1-methyl-4-(1-methylethyl)-, cis-",CC1CCC(CC1)C(C)C,-89.9,7179,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,3,-89.9,-86.3,3.6
+16116,Sebacic acid,O=C(O)CCCCCCCCC(=O)O,134.5,5004,http://msds.chem.ox.ac.uk/,academic website,4,130.8,134.5,3.7
+15377,3-Fluorophenol,Fc1cccc(O)c1,10,9360,http://msds.chem.ox.ac.uk/,academic website,3,10,13.7,3.7
+13513,"2-ethyl-2-methyl-1,3-propanediol",CC(CC)(CO)CO,44,59556,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,40.3,44,3.7
+7397,isovaleric acid,CC(C)CC(=O)O,-33,10001,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18642,Alfa Aesar,4,-33,-29.3,3.7
+15692,Cyclopentanol,OC1CCCC1,-19,7026,http://msds.chem.ox.ac.uk/,academic website,7,-20,-16.25,3.75
+16551,Estrone,Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)C(=O)CC[C@@H]12)c4cc3,255.25,5660,http://www.drugbank.ca/drugs/DB00655,DrugBank,3,255.25,259,3.75
+14882,"1,1,1,3,3,3-Hexafluoropropane",FC(F)(F)CC(F)(F)F,-98,12199,http://msds.chem.ox.ac.uk/,academic website,2,-98,-94.2,3.8
+13944,methyl_4-methylbenzoate,COC(=O)c1ccc(C)cc1,37,7175,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,33.2,37,3.8
+13898,o-methoxy_phenylacetonitrile,COc1ccccc1CC#N,66,73531,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,66,69.8,3.8
+15585,Anthracen-2-amine,Nc1ccc2cc3ccccc3cc2c1,235,11443,http://msds.chem.ox.ac.uk/,academic website,3,235,238.8,3.8
+28168,Hexachlorobenzene,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,230,8067,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,228,231.8,3.8
+28189,imidacloprid,[O-][N+](=O)NC/1=N/CCN\1Cc2cnc(Cl)cc2,140.1,77934,"http://msds.chem.ox.ac.uk/CH/1-((6-chloro-3-pyridinyl)methyl)-4,5-dihydro-N-nitro-1H-imidazol-2-amine.html",Oxford University,2,140.1,144,3.9
+14210,ethyl_octanoate,O=C(CCCCCCC)OCC,-47,7511,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-47,-43.1,3.9
+14877,"1,1,1,2,3,3,3-Heptafluoropropane",FC(F)(F)C(F)C(F)(F)F,-131,61257,http://msds.chem.ox.ac.uk/,academic website,2,-131,-127.1,3.9
+14896,"1,1':4',1''-Terphenyl",c1cc(ccc1)c2ccc(cc2)c3ccccc3,213,6848,http://msds.chem.ox.ac.uk/,academic website,4,210.1,214,3.9
+14219,p-bromophenol,Oc1ccc(Br)cc1,66,13842573,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,62.5,66.4,3.9
+15617,beta-Alanine,NCCC(=O)O,196,234,http://msds.chem.ox.ac.uk/,academic website,2,196,200,4
+22375,dl-norvaline,CCCC(N)C(=O)O,303,801,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,303,307,4
+8707,tryptamine,c1ccc2c(c1)c(c[nH]2)CCN,114,1118,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11116,Alfa Aesar,2,114,118,4
+2046,2-aminoethyl diphenylborinate,B(c1ccccc1)(c2ccccc2)OCCN,189,1540,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16606,Alfa Aesar,2,189,193,4
+5325,4'-methoxyacetanilide,CC(=O)Nc1ccc(cc1)OC,127,5622,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13253,Alfa Aesar,2,127,131,4
+16192,Tris(2-ethylhexyl) phosphate,CCCCC(COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC)CC,-70,6289,http://msds.chem.ox.ac.uk/,academic website,2,-74,-70,4
+8287,phthalimide,c1ccc2c(c1)C(=O)NC2=O,234,6550,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12584,Alfa Aesar,2,234,238,4
+7729,michler's ketone,CN(C)c1ccc(cc1)C(=O)c2ccc(cc2)N(C)C,175,6764,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11889,Alfa Aesar,2,175,179,4
+15536,7-(Diethylamino)-4-methyl-2H-chromen-2-one,CCN(CC)c1ccc2c(c1)OC(=O)C=C2C,70,6783,http://msds.chem.ox.ac.uk/,academic website,2,70,74,4
+8300,piperonylic acid,c1cc2c(cc1C(=O)O)OCO2,233,6928,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14105,Alfa Aesar,2,229,233,4
+6032,5-tert-butyl-m-xylene,Cc1cc(cc(c1)C(C)(C)C)C,-22,7100,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19220,Alfa Aesar,2,-22,-18,4
+4276,4-(benzylamino)phenol,c1ccc(cc1)CNc2ccc(cc2)O,84,7355,http://www.alfa.com/en/GP100W.pgm?DSSTK=L12230,Alfa Aesar,2,84,88,4
+8295,piperidine,C1CCNCC1,-11,7791,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12442,Alfa Aesar,2,-11,-7,4
+6617,chlorendic anhydride,C12C(C(=O)OC1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,237,7967,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07349,Alfa Aesar,2,233,237,4
+2042,2-aminobenzothiazole,c1ccc2c(c1)nc(s2)N,128,8382,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13521,Alfa Aesar,2,128,132,4
+15604,Benzo[e]acephenanthrylene,c1cccc5c1cc4c2c5cccc2c3ccccc34,164,8799,http://msds.chem.ox.ac.uk/,academic website,2,164,168,4
+5563,4-phenylsemicarbazide,c1ccc(cc1)NC(=O)NN,124,10380,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25578,Alfa Aesar,2,124,128,4
+13362,"2,3-dimethyl-2-butanol",CC(C)C(C)(C)O,-10,11180,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,-14,-10,4
+2463,2-chlorobenzyl chloride,c1ccc(c(c1)CCl)Cl,-13,11412,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11900,Alfa Aesar,2,-17,-13,4
+14226,2-chloro-4-nitrophenol,Oc1ccc(cc1Cl)[N+]([O-])=O,106,11577,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,106,110,4
+2688,2-hydroxy-1-naphthaldehyde,c1ccc2c(c1)ccc(c2C=O)O,79,12291,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23951,Alfa Aesar,2,79,83,4
+8597,tri(p-tolyl)phosphine,Cc1ccc(cc1)P(c2ccc(cc2)C)c3ccc(cc3)C,145,13352,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14021,Alfa Aesar,2,145,149,4
+2009,2-amino-5-nitrobenzophenone,c1ccc(cc1)C(=O)c2cc(ccc2N)[N+](=O)[O-],167,14916,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23773,Alfa Aesar,2,163,167,4
+14816,(3-Phenoxyphenyl)methanol,OCc2cc(Oc1ccccc1)ccc2,10,24499,http://msds.chem.ox.ac.uk/,academic website,2,6,10,4
+6953,dipentaerythritol,C(C(CO)(CO)COCC(CO)(CO)CO)O,217,29085,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18714,Alfa Aesar,2,217,221,4
+8729,vinylacetic acid,C=CCC(=O)O,-39,30349,http://www.alfa.com/en/GP100W.pgm?DSSTK=L07557,Alfa Aesar,2,-39,-35,4
+2724,2-hydroxy-5-nitrobenzaldehyde,c1cc(c(cc1[N+](=O)[O-])C=O)O,125,60173,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10264,Alfa Aesar,2,125,129,4
+8487,tetrafluorosuccinic acid,C(=O)(C(C(C(=O)O)(F)F)(F)F)O,115,61150,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20462,Alfa Aesar,2,115,119,4
+15979,N-Acetyl-L-tyrosine,Oc1ccc(C[C@H](NC(C)=O)C(=O)O)cc1,149,61606,http://msds.chem.ox.ac.uk/,academic website,2,149,153,4
+3997,3-hydroxy-4-nitrobenzoic acid,c1cc(c(cc1C(=O)O)O)[N+](=O)[O-],234,62477,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10724,Alfa Aesar,2,230,234,4
+5492,4-nitrophenyl benzoate,c1ccc(cc1)C(=O)Oc2ccc(cc2)[N+](=O)[O-],143,63575,http://www.alfa.com/en/GP100W.pgm?DSSTK=L16024,Alfa Aesar,2,139,143,4
+14007,cyclodecanone,O=C1CCCCCCCCC1,24,66551,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,24,28,4
+321,"1-bromo-2,3,5,6-tetramethylbenzene",Cc1cc(c(c(c1C)Br)C)C,60,66847,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01465,Alfa Aesar,2,56,60,4
+5757,5-bromo-2-hydroxybenzyl alcohol,c1cc(c(cc1Br)CO)O,109,67879,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12344,Alfa Aesar,2,109,113,4
+2841,2-methoxybenzophenone,COc1ccccc1C(=O)c2ccccc2,37,68220,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23376,Alfa Aesar,2,37,41,4
+7630,methyl 5-chloro-2-hydroxybenzoate,COC(=O)c1cc(ccc1O)Cl,46,70085,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19971,Alfa Aesar,2,46,50,4
+15993,N-Ethyl-N-isopropylpropan-2-amine,CC(C)N(CC)C(C)C,-50,73565,http://msds.chem.ox.ac.uk/,academic website,2,-50,-46,4
+6568,bis(trimethylsilyl)acetylene,C[Si](C)(C)C#C[Si](C)(C)C,22,76286,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11960,Alfa Aesar,2,22,26,4
+1791,"2,6-dihydroxynaphthalene",c1cc(cc2c1cc(cc2)O)O,224,84452,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21465,Alfa Aesar,2,220,224,4
+7879,"N,N'-diphenylformamidine",c1ccc(cc1)N/C=N/c2ccccc2,138,85615,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23786,Alfa Aesar,2,138,142,4
+7158,ethyl benzilate,CCOC(=O)C(c1ccccc1)(c2ccccc2)O,30,86894,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11073,Alfa Aesar,2,30,34,4
+2521,2-cyanobenzaldehyde,c1ccc(c(c1)C=O)C#N,104,91446,http://www.alfa.com/en/GP100W.pgm?DSSTK=H29027,Alfa Aesar,2,104,108,4
+14831,"(8alpha,9R)-Cinchonan-9-ol",O[C@H](c2ccnc1ccccc12)[C@@H]4C[C@@H]3CC[N@]4C[C@@H]3C=C,200,91930,http://msds.chem.ox.ac.uk/,academic website,2,200,204,4
+4369,4-(trifluoromethyl)phenylacetic acid,c1cc(ccc1CC(=O)O)C(F)(F)F,80,105768,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22526,Alfa Aesar,2,80,84,4
+1071,2-(trifluoromethyl)cinnamic acid,c1ccc(c(c1)/C=C/C(=O)O)C(F)(F)F,202,628106,http://www.alfa.com/en/GP100W.pgm?DSSTK=L02587,Alfa Aesar,2,202,206,4
+11993,3-(benzyloxy)androstan-17-one,O=C1CCC2C3CCC4CC(OCc5ccccc5)CCC4(C)C3CCC12C,216,2029577,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-3575,2,216,220,4
+6487,benzyl cinnamate,c1ccc(cc1)COC(=O)/C=C/c2ccccc2,35,4437893,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19550,Alfa Aesar,2,35,39,4
+27285,"5,7-Dihydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one",O=C1c3c(O)c(OC)c(O)cc3OC(=C1)c2ccc(OC)cc2,225,4478521,http://scripts.iucr.org/cgi-bin/paper?rz2178,IUCr,2,221,225,4
+9808,3-nitro-4-[(E)-2-(4-nitrophenyl)ethenyl]aniline,O=[N+]([O-])c1ccc(cc1)C=Cc1ccc(N)cc1[N+](=O)[O-],198,4644742,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-1390,2,198,202,4
+14928,"1,2-O-[(1R)-2,2,2-Trichloroethylidene]-alpha-D-glucofuranose",OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](O[C@@H]2[C@H]1O)C(Cl)(Cl)Cl,187,5414376,http://msds.chem.ox.ac.uk/,academic website,2,183,187,4
+14880,"1,1,1,3,3,3-Hexafluoroacetone",FC(F)(F)C(=O)C(F)(F)F,-129,13846015,http://msds.chem.ox.ac.uk/,academic website,2,-129,-125,4
+14859,1-(Chloromethyl)-2-methylbenzene,Cc1ccccc1CCl,-2,21106134,http://msds.chem.ox.ac.uk/,academic website,2,-2,2,4
+5238,4-hydroxydiphenylamine,c1ccc(cc1)Nc2ccc(cc2)O,69,21111849,http://www.alfa.com/en/GP100W.pgm?DSSTK=L18945,Alfa Aesar,2,69,73,4
+1557,"2,4-lutidine",Cc1ccnc(c1)C,-60,21132380,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22913,Alfa Aesar,2,-64,-60,4
+4816,"4-bromo-n,n-diethylaniline",CCN(CC)c1ccc(cc1)Br,34,21159579,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03619,Alfa Aesar,2,34,38,4
+8966,metolazone,CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O,252,4026,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1412,3,252,256,4
+8040,neopentyl alcohol,CC(C)(C)CO,54,6164,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14390,Alfa Aesar,3,50,54,4
+2863,2-methyl-2-butanol,CCC(C)(C)O,-12,6165,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18304,Alfa Aesar,3,-12,-8,4
+27405,1-Chloroanthraquinone,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)Cl,159,6453,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),3,159,163,4
+14998,"1-Amino-9,10-anthraquinone",O=C3c1ccccc1C(=O)c2c3cccc2N,250,6454,http://msds.chem.ox.ac.uk/,academic website,3,250,254,4
+15445,4-Chloro-2-isopropyl-5-methylphenol,Oc1cc(C)c(Cl)cc1C(C)C,59,6716,http://msds.chem.ox.ac.uk/,academic website,3,59,63,4
+13565,2-methylbenzyl_alcohol,Cc1ccccc1CO,39,6728,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,35,39,4
+15079,1-Phenylpyrazolidin-3-one,O=C1CCN(N1)c2ccccc2,122,6823,http://msds.chem.ox.ac.uk/,academic website,3,122,126,4
+15340,3-(Dimethylamino)phenol,CN(C)c1cccc(O)c1,83,7143,http://msds.chem.ox.ac.uk/,academic website,3,82,86,4
+13961,"5-nitro-1,3-dimethylbenzene",Cc1cc(C)cc(c1)[N+](=O)[O-],74,7148,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,71,75,4
+15751,Diphenyl carbonate,O=C(Oc1ccccc1)Oc2ccccc2,79,7315,http://msds.chem.ox.ac.uk/,academic website,3,79,83,4
+1537,"2,4-dimethylpentane",CC(C)CC(C)C,-123,7619,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03570,Alfa Aesar,3,-123,-119,4
+8709,undecanal,CCCCCCCCCCC=O,-2,7894,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16101,Alfa Aesar,3,-4,0,4
+15455,4-Chlorobenzoyl chloride,O=C(Cl)c1ccc(Cl)cc1,13,8187,http://msds.chem.ox.ac.uk/,academic website,3,12,16,4
+8490,tetrahydropyran,C1CCOCC1,-49,8554,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13392,Alfa Aesar,3,-49,-45,4
+15700,Decan-1-amine,CCCCCCCCCCN,13,8576,http://msds.chem.ox.ac.uk/,academic website,3,13,17,4
+15152,"2,3-Disulfanylsuccinic acid",O=C(O)C(S)C(S)C(O)=O,197,8988,http://msds.chem.ox.ac.uk/,academic website,3,193,197,4
+15197,"2,6-Diiodo-4-nitrophenol",Ic1cc(cc(I)c1O)[N+]([O-])=O,157,9002,http://msds.chem.ox.ac.uk/,academic website,3,153,157,4
+15028,1-Fluoronaphthalene,Fc2cccc1ccccc12,-13,9078,http://msds.chem.ox.ac.uk/,academic website,3,-13,-9,4
+8455,tert-butyl bromide,CC(C)(C)Br,-20,10053,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13727,Alfa Aesar,3,-20,-16,4
+8892,propallylonal,CC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O,177,10554,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1338,3,177,181,4
+15874,Isothiocyanatomethane,CN=C=S,35,10694,http://msds.chem.ox.ac.uk/,academic website,3,32,36,4
+4207,3-tert-butylphenol,CC(C)(C)c1cccc(c1)O,45,10966,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24315,Alfa Aesar,3,41,45,4
+7411,levulinic acid,CC(=O)CCC(=O)O,29,11091,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10813,Alfa Aesar,3,29,33,4
+13461,2-methylheptane,CC(C)CCCCC,-109,11106,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,3,-109,-105,4
+16052,Pentabromophenol,Brc1c(O)c(Br)c(Br)c(Br)c1Br,230,11359,http://msds.chem.ox.ac.uk/,academic website,3,226,230,4
+13765,2-phenyl-2-propanol,CC(O)(C)c1ccccc1,34,11556,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,32,36,4
+13923,p-nitrobenzonitrile,O=[N+]([O-])c1ccc(C#N)cc1,149,11593,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,145,149,4
+13494,m-tolunitrile,N#Cc1cccc(C)c1,-23,11607,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-27,-23,4
+15501,4-Phenoxyphenol,Oc2ccc(Oc1ccccc1)cc2,80,12696,http://msds.chem.ox.ac.uk/,academic website,3,80,84,4
+14853,1-(2-Furyl)ethanone,CC(=O)c1ccco1,29.5,13849,http://msds.chem.ox.ac.uk/,academic website,3,29,33,4
+13853,4-chloro-2-methylphenol,Cc1cc(Cl)ccc1O,47,14165,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,47,51,4
+6525,"biphenyl-4,4'-dicarbonitrile",c1cc(ccc1C#N)c2ccc(cc2)C#N,234,14584,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03450,Alfa Aesar,3,234,238,4
+13903,3-cyanobenzoic_acid,OC(=O)c1cccc(C#N)c1,223,15088,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,219,223,4
+7387,isopropylidene malonate,CC1(OC(=O)CC(=O)O1)C,94,15418,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15603,Alfa Aesar,3,94,98,4
+13747,p-toluamide,Cc1ccc(cc1)C(=O)N,163,62485,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,159,163,4
+2353,2-chloro-4-methylquinoline,Cc1cc(nc2c1cccc2)Cl,55,62656,http://www.alfa.com/en/GP100W.pgm?DSSTK=H26504,Alfa Aesar,3,55,59,4
+508,"1,4-diacetoxybenzene",CC(=O)Oc1ccc(cc1)OC(=O)C,121,64166,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20987,Alfa Aesar,3,121,125,4
+13515,2-aminobenzonitrile,N#Cc1ccccc1N,48,65745,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,47,51,4
+4515,4-acetamidobenzaldehyde,CC(=O)Nc1ccc(cc1)C=O,156,66572,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20430,Alfa Aesar,3,156,160,4
+14182,3-undecanone,CCC(=O)CCCCCCCC,13,67735,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,9,13,4
+28278,N-(4-methoxybenzylidene)aniline,COc1ccc(cc1)C=Nc2ccccc2,65,89076,http://tinyurl.com/3zn29p5,Sigma-Aldrich,3,61,65,4
+28276,N-(4-Dimethylaminobenzylidene)aniline,N(=C/c1ccc(N(C)C)cc1)\c2ccccc2,99,204209,http://pubs.acs.org/doi/pdf/10.1021/jo00438a016,Journal of Organic Chemistry,3,96,100,4
+13416,cyclooctene,C1CC=CCCCC1,-16,553642,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-16,-12,4
+5346,4-methoxychalcone,COc1ccc(cc1)/C=C/C(=O)c2ccccc2,75,557051,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03319,Alfa Aesar,3,75,79,4
+8294,"piperazine, anhydrous",C1CNCCN1,110,13835459,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15049,Alfa Aesar,3,106,110,4
+15091,2-(2-Ethoxyethoxy)ethanol,OCCOCCOCC,-76,13839107,http://msds.chem.ox.ac.uk/,academic website,3,-80,-76,4
+13718,2-methoxyethyl_ether,COCCOCCOC,-64,13839575,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-68,-64,4
+13575,3-hydroxybenzaldehyde,O=Cc1cc(O)ccc1,105,21105795,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,104,108,4
+3017,2-phenoxyethyl chloride,c1ccc(cc1)OCCCl,24,21168833,http://www.alfa.com/en/GP100W.pgm?DSSTK=L11345,Alfa Aesar,3,24,28,4
+15279,2-Methoxyphenol,Oc1ccccc1OC,28,447,http://msds.chem.ox.ac.uk/,academic website,4,28,32,4
+7264,glybenzcyclamide,COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl,173,3368,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21459,Alfa Aesar,4,169,173,4
+5557,4-phenylbutyric acid,c1ccc(cc1)CCCC(=O)O,51,4611,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18115,Alfa Aesar,4,48,52,4
+16072,"Phenanthrene-9,10-dione",O=C2c3ccccc3c1ccccc1C2=O,210,6505,http://msds.chem.ox.ac.uk/,academic website,4,206,210,4
+15200,"2,6-Dimethylaniline",Cc1cccc(C)c1N,8,6630,http://msds.chem.ox.ac.uk/,academic website,4,8,12,4
+15490,4-Methylpentan-2-one,CC(C)CC(C)=O,-80,7621,http://msds.chem.ox.ac.uk/,academic website,4,-84,-80,4
+15843,Hexan-1-amine,CCCCCCN,-23,7811,http://msds.chem.ox.ac.uk/,academic website,4,-23,-19,4
+16057,Pentaerythritol,OCC(CO)(CO)CO,260.5,7984,http://msds.chem.ox.ac.uk/,academic website,4,258,262,4
+27547,"2,3-Benzofluorene Benzo[b]fluorene",C1C2=CC=CC=C2C3=CC4=CC=CC=C4C=C31,210,8846,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,208,212,4
+27611,3-Methoxybenzoic acid,COC1=CC=CC(=C1)C(=O)O,106,10977,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,103,107,4
+15281,"2-Methyl-1,3-dinitrobenzene",Cc1c(cccc1[N+](=O)[O-])[N+]([O-])=O,65,11320,http://msds.chem.ox.ac.uk/,academic website,4,62,66,4
+14860,1-(Chloromethyl)-2-nitrobenzene,O=[N+]([O-])c1ccccc1CCl,47,11427,http://msds.chem.ox.ac.uk/,academic website,4,47,51,4
+27558,"2,3,4,5-Tetrachloroanisole",Clc1c(OC)cc(Cl)c(Cl)c1Cl,84,13060,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,84,88,4
+15429,4-Acetamidobenzoic acid,O=C(C)Nc1ccc(cc1)C(=O)O,256,18177,http://msds.chem.ox.ac.uk/,academic website,4,256,260,4
+14087,m-diacetylbenzene,O=C(C)c1cccc(c1)C(C)=O,36,21733,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,32,36,4
+28117,Fluorodifen,C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-],90,25404,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,90,94,4
+15460,4-Ethylphenol,CCc1ccc(O)cc1,43.5,28982,http://msds.chem.ox.ac.uk/,academic website,4,43,47,4
+15043,1-Iodo-2-nitrobenzene,Ic1ccccc1[N+](=O)[O-],50,62332,http://msds.chem.ox.ac.uk/,academic website,4,50,54,4
+15620,Biphenyl-2-ol,Oc2ccccc2c1ccccc1,57,13839012,http://msds.chem.ox.ac.uk/,academic website,4,56,60,4
+14842,(Trichloromethyl)benzene,ClC(Cl)(Cl)c1ccccc1,-5,13882366,http://msds.chem.ox.ac.uk/,academic website,4,-8,-4,4
+14785,(2E)-3-Phenylprop-2-en-1-ol,OCC=Cc1ccccc1,30,21105870,http://msds.chem.ox.ac.uk/,academic website,4,30,34,4
+14968,"1,4-Dimethoxybenzene",COc1ccc(OC)cc1,58,21105878,http://msds.chem.ox.ac.uk/,academic website,4,56,60,4
+8740,acebutolol,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O,119,1901,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1186,5,119,123,4
+27902,Carbazole,C1=CC=C2C(=C1)C3=CC=CC=C3N2,247,6593,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,243,247,4
+14466,phenyl_benzoate,O=C(Oc1ccccc1)c2ccccc2,70,6901,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,5,67,71,4
+28275,Monuron,CN(C)C(=O)NC1=CC=C(C=C1)Cl,174,8470,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,170.5,174.5,4
+27456,"1,2,4,5-Tetrabromobenzene",C1=C(C(=CC(=C1Br)Br)Br)Br,182,11974,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,178,182,4
+15491,4-Nitroaniline,O=[N+]([O-])c1ccc(N)cc1,148,13846959,http://msds.chem.ox.ac.uk/,academic website,5,146,150,4
+15405,4-(Dipropylsulfamoyl)benzoic acid,O=S(=O)(N(CCC)CCC)c1ccc(cc1)C(=O)O,195,4742,http://msds.chem.ox.ac.uk/,academic website,6,195,199,4
+28019,Dibenz[ah]anthracene,C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32,269,5678,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,266,270,4
+27505,2-Bromobenzoic acid,C1=CC=C(C(=C1)C(=O)O)Br,149,6674,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,146,150,4
+15391,3-Nitrophenol,O=[N+]([O-])c1cccc(O)c1,97,10664,http://msds.chem.ox.ac.uk/,academic website,6,94,98,4
+27663,4-Bromobenzoic acid,C1=CC(=CC=C1C(=O)O)Br,253,10980,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,252,256,4
+28141,Furosemide,C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl,206,3322,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,204,208,4
+27628,"3,4-Dichloronitrobenzene",C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl,41.3,21106095,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,39,43,4
+27861,Bibenzyl,C1=CC=C(C=C1)CCC2=CC=CC=C2,52,7364,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),8,51,55,4
+28437,Phenothazine,C1=CC=C2C(=C1)NC3=CC=CC=C3S2,187,21106365,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),8,183.5,187.5,4
+28259,Methyl 4-hydroxybenzoate,COC(=O)C1=CC=C(C=C1)O,131,7176,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),9,127,131,4
+28089,Ethyl 4-aminobenzoate,CCOC(=O)C1=CC=C(C=C1)N,89,13854242,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),10,88,92,4
+28523,Salicylic acid,C1=CC=C(C(=C1)C(=O)O)O,159,331,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),16,157,161,4
+15639,"Buta-1,3-diene",C=CC=C,-113,7557,http://msds.chem.ox.ac.uk/,academic website,2,-113,-108.9,4.1
+15569,Acetonitrile,CC#N,-46,6102,http://msds.chem.ox.ac.uk/,academic website,9,-48,-43.8,4.2
+15230,2-Butoxyethanol,CCCCOCCO,-75,13836399,http://msds.chem.ox.ac.uk/,academic website,3,-79,-74.8,4.2
+15823,Heptadecan-1-ol,CCCCCCCCCCCCCCCCCO,57,14348,http://msds.chem.ox.ac.uk/,academic website,4,53.8,58,4.2
+4121,3-methylstyrene,Cc1cccc(c1)C=C,-82,7248,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08072,Alfa Aesar,3,-86.3,-82,4.3
+13892,2-phenyl-3-butyn-2-ol,CC(O)(C#C)c1ccccc1,48,83147,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,48,52.3,4.3
+27531,2-Methylbenzoic acid,CC1=CC=CC=C1C(=O)O,108,8070,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,103.7,108,4.3
+14974,"1,6-Dibromohexane",BrCCCCCCBr,2,11862,http://msds.chem.ox.ac.uk/,academic website,3,-2.3,2,4.3
+573,"1,3-diiodobenzene",c1cc(cc(c1)I)I,36,21168837,http://www.alfa.com/en/GP100W.pgm?DSSTK=L17445,Alfa Aesar,3,36,40.4,4.4
+15646,"Butane-1,4-diol",OCCCCO,18,13835209,http://msds.chem.ox.ac.uk/,academic website,5,16,20.4,4.4
+17350,"cyclopentane, 1,2,3-trimethyl-, (1.alpha.,2.alph",CC1CCC(C)C1C,-116.4,32554,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,-116.4,-112,4.4
+2102,"2-bromo-2-nitropropane-1,3-diol",C(C(CO)([N+](=O)[O-])Br)O,127,2356,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11639,Alfa Aesar,2,127,131.5,4.5
+6799,dibenzyl succinate,c1ccc(cc1)COC(=O)CCC(=O)OCc2ccccc2,45,7370,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25257,Alfa Aesar,2,45,49.5,4.5
+1137,"2,2'-dihydroxy-4,4'-dimethoxybenzophenone",COc1ccc(c(c1)O)C(=O)c2ccc(cc2O)OC,135,8252,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23518,Alfa Aesar,2,135,139.5,4.5
+3477,"3,5-diiodosalicylic acid",c1c(cc(c(c1C(=O)O)O)I)I,231,8310,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19786,Alfa Aesar,2,231,235.5,4.5
+4412,"4,4'-difluorobenzophenone",c1cc(ccc1C(=O)c2ccc(cc2)F)F,108,9206,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10653,Alfa Aesar,2,103.5,108,4.5
+6954,diphenic acid,c1ccc(c(c1)c2ccccc2C(=O)O)C(=O)O,229,9795,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15863,Alfa Aesar,2,229,233.5,4.5
+15085,"2-(2,4,5,7-Tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid",O=C(O)c4ccccc4C=2c3cc(Br)c(O)c(Br)c3OC=1C=2C=C(Br)C(=O)C=1Br,300,10581,http://msds.chem.ox.ac.uk/,academic website,2,295.5,300,4.5
+7268,glycerol tripalmitate,CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,62,10674,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10922,Alfa Aesar,2,62,66.5,4.5
+422,"1,7-heptanediol",C(CCCO)CCCO,18,11875,http://www.alfa.com/en/GP100W.pgm?DSSTK=L06384,Alfa Aesar,2,18,22.5,4.5
+18488,"bicyclo 2.2.1 heptan-2-ol, 1,3,3-trimethyl-, (1r",CC12CCC(C1)C(C)(C)C2O,48,14665,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,43.5,48,4.5
+7899,N-acetylmorpholine,CC(=O)N1CCOCC1,10,14787,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24120,Alfa Aesar,2,10,14.5,4.5
+14661,1-octadecyne,CCCCCCCCCCCCCCCCC#C,27,62633,http://www.amazon.com/dp/B002IYRJWI,American Petroleum Institute. Research Project 44; Selected Values of Properties of Hydrocarbons and Related Compounds. Texas A & M University; College Station; TX; 1973.,2,22.5,27,4.5
+12749,"Tricyclo[6.2.1.0~2,7~]undeca-4,9-diene-3,6-dione",O=C1C=CC(=O)C2C3C=CC(C3)C12,73,71481,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4331,2,73,77.5,4.5
+6841,diethyl formamidomalonate,CCOC(=O)C(C(=O)OCC)NC=O,53,72806,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01189,Alfa Aesar,2,48.5,53,4.5
+2805,2-mercaptoimidazole,c1cnc([nH]1)S,225,1013196,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01346,Alfa Aesar,2,225,229.5,4.5
+17127,cocaine,CN3[C@H]1CC[C@@H]3[C@H]([C@H](C1)OC(=O)c2ccccc2)C(=O)OC,98,10194104,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?274,2,93.5,98,4.5
+2221,2-bromoisobutyric acid,CC(C)(C(=O)O)Br,44,10790335,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15854,Alfa Aesar,2,44,48.5,4.5
+6577,bromochloroacetic acid,C(C(=O)O)(Cl)Br,27,11307583,http://www.alfa.com/en/GP100W.pgm?DSSTK=L15720,Alfa Aesar,2,27,31.5,4.5
+4443,"4,4'-methylenebis(n,n-dimethylaniline)",CN(C)c1ccc(cc1)Cc2ccc(cc2)N(C)C,87,21106506,http://www.alfa.com/en/GP100W.pgm?DSSTK=A18466,Alfa Aesar,2,87,91.5,4.5
+7864,"N,N-dimethylglycine",CN(C)CC(=O)O,181,653,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19670,Alfa Aesar,3,181,185.5,4.5
+6400,azelaic acid,C(CCCC(=O)O)CCCC(=O)O,102,2179,http://www.alfa.com/en/GP100W.pgm?DSSTK=42587,Alfa Aesar,3,102,106.5,4.5
+8940,fentanyl,CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3,83,3228,http://dx.doi.org/10.1021/ci020280x,Bergstrom C. A. S.; Norinder U.; Luthman K.; Artursson P. Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs. J. Chem. Inf. Comput. Sci.; (Article); 2003; 43(4); 1177-1386,3,83,87.5,4.5
+15083,"2-(1,3-Thiazol-4-yl)-1H-benzimidazole",n1c3ccccc3nc1c2cscn2,304.5,5237,http://msds.chem.ox.ac.uk/,academic website,3,300,304.5,4.5
+20565,"piperazine, 2,5-dimethyl-, cis-",CC1CNC(C)CN1,114,7528,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,3,114,118.5,4.5
+15158,"2,4,6-Trichloroaniline",Clc1cc(Cl)cc(Cl)c1N,74,11961,http://msds.chem.ox.ac.uk/,academic website,3,74,78.5,4.5
+2474,2-chloroethylphosphonic acid,C(CCl)P(=O)(O)O,70,26031,http://www.alfa.com/en/GP100W.pgm?DSSTK=L04884,Alfa Aesar,3,70,74.5,4.5
+15555,9H-Xanthen-9-ol,OC1c3ccccc3Oc2ccccc12,123,65693,http://msds.chem.ox.ac.uk/,academic website,3,123,127.5,4.5
+8377,quinidine,COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H]4CC[N@]3C[C@@H]4C=C)O,170,389880,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12559,Alfa Aesar,3,170,174.5,4.5
+15222,2-Amino-2-methylpropan-1-ol,CC(C)(N)CO,30,13835861,http://msds.chem.ox.ac.uk/,academic website,3,25.5,30,4.5
+14159,"1,2,3-trimethoxybenzene",COc1c(cccc1OC)OC,45,21111804,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,44,48.5,4.5
+13420,hydroquinone,Oc1ccc(O)cc1,175,764,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,4,170.5,175,4.5
+16115,Salicylonitrile,N#Cc1ccccc1O,93.5,11413,http://msds.chem.ox.ac.uk/,academic website,4,93.5,98,4.5
+2469,2-chloroethanol,C(CCl)O,-63,21106015,http://www.alfa.com/en/GP100W.pgm?DSSTK=36636,Alfa Aesar,4,-67.5,-63,4.5
+27806,Atrazine,CC/N=C/1\N/C(=N/C(C)C)/NC(=N1)Cl,177,2169,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),5,172.5,177,4.5
+28547,Sulfamethoxazole,CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,168,5138,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,167,171.5,4.5
+15271,2-Iodophenol,Ic1ccccc1O,38.5,10328,http://msds.chem.ox.ac.uk/,academic website,6,38.5,43,4.5
+28418,Perylene,C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2,278,8788,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,273.5,278,4.5
+28587,Theophylline,CN1C2=C(C(=O)N(C1=O)C)N=CN2,274,2068,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),9,270,274.5,4.5
+28114,Fluorene,C1C2=CC=CC=C2C3=CC=CC=C31,116,6592,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),9,112,116.5,4.5
+15565,Acetaldehyde,CC=O,-124,172,http://msds.chem.ox.ac.uk/,academic website,4,-128,-123.37,4.63
+22668,triadimenol,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2,135.5,37749,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,3,133.5,138.2,4.7
+16181,Trimethyl borate,COB(OC)OC,-34,8157,http://msds.chem.ox.ac.uk/,academic website,4,-34,-29.3,4.7
+28124,Flurbiprofen,CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O,114,3277,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),11,110,114.7,4.7
+246,1-chloro-4-fluorobenzene,c1cc(ccc1F)Cl,-22,9228,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13690,Alfa Aesar,2,-26.8,-22,4.8
+5249,4-hydroxypyridine,c1cnccc1O,145,11787,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14586,Alfa Aesar,2,145,149.8,4.8
+15003,1-Chloro-2-(2-chloroethoxy)ethane,ClCCOCCCl,-47,21106016,http://msds.chem.ox.ac.uk/,academic website,3,-51.9,-47,4.9
+15811,Fluoroform,FC(F)F,-160,21106179,http://msds.chem.ox.ac.uk/,academic website,2,-160,-155.1,4.9
+15683,Cyclohexanol,OC1CCCCC1,21,7678,http://msds.chem.ox.ac.uk/,academic website,5,21,25.93,4.93
+5664,"5,7-dibromo-8-hydroxyquinoline",c1cc2c(cc(c(c2nc1)O)Br)Br,201,2359,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14284,Alfa Aesar,2,196,201,5
+17200,secobarbital,O=C1NC(=O)NC(=O)C1(CC=C)C(C)CCC,95,5005,http://dx.doi.org/10.1021/ci700307p,Hughes LD; Palmer DS; Nigsch F and Mitchell JBO. 2008 Why are some properties more difficult to predict than others? A study of QSPR models of solubility; melting point and LogP. J. Chem. Inf. Model. 2008. 48 (1). pp 220?347,2,95,100,5
+16550,L-Histidine,N[C@@H](Cc1cncn1)C(=O)O,282,6038,http://www.drugbank.ca/drugs/DB00117,DrugBank,2,282,287,5
+16131,tert-Butyl hydroperoxide,CC(C)(C)OO,-3,6170,http://msds.chem.ox.ac.uk/,academic website,2,-8,-3,5
+15741,Dimethyl sulfate,O=S(=O)(OC)OC,-32,6252,http://msds.chem.ox.ac.uk/,academic website,2,-32,-27,5
+2904,2-methylanthraquinone,Cc1ccc2c(c1)C(=O)c3ccccc3C2=O,172,6515,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14502,Alfa Aesar,2,172,177,5
+14771,"(2,3,6-Trichlorophenyl)acetic acid",Clc1c(CC(=O)O)c(Cl)ccc1Cl,156,6546,http://msds.chem.ox.ac.uk/,academic website,2,156,161,5
+7915,naphthalene-2-sulfonyl chloride,c1ccc2cc(ccc2c1)S(=O)(=O)Cl,76,6858,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16872,Alfa Aesar,2,76,81,5
+6871,diglycolic acid,C(C(=O)O)OCC(=O)O,143,7797,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23758,Alfa Aesar,2,143,148,5
+7860,"N,N-dimethyldodecylamine",CCCCCCCCCCCCN(C)C,-20,7876,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24145,Alfa Aesar,2,-20,-15,5
+14146,isophthalic_acid,OC(=O)c1cccc(c1)C(=O)O,342,8182,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,342,347,5
+3952,3'-fluoroacetanilide,CC(=O)Nc1cccc(c1)F,88,9218,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22889,Alfa Aesar,2,83,88,5
+6765,deoxybenzoin,c1ccc(cc1)CC(=O)c2ccccc2,55,9554,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10580,Alfa Aesar,2,55,60,5
+3227,"3,4-(methylenedioxy)benzyl alcohol",c1cc2c(cc1CO)OCO2,53,9900,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12661,Alfa Aesar,2,53,58,5
+13746,o-toluamide,Cc1ccccc1C(=O)N,142,10254,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,2,142,147,5
+715,"1,2,4-benzenetricarboxylic anhydride",c1cc2c(cc1C(=O)O)C(=O)OC2=O,167,10618,http://www.alfa.com/en/GP100W.pgm?DSSTK=B23003,Alfa Aesar,2,162,167,5
+2222,2-bromoisovaleric acid,CC(C)C(C(=O)O)Br,39,10794,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10756,Alfa Aesar,2,39,44,5
+6252,8-aminoquinoline,c1cc2cccnc2c(c1)N,65,10881,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16752,Alfa Aesar,2,65,70,5
+6302,9-nitroanthracene,c1ccc2c(c1)cc3ccccc3c2[N+](=O)[O-],141,11274,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01093,Alfa Aesar,2,141,146,5
+4157,3-nitrophthalimide,c1cc2c(c(c1)[N+](=O)[O-])C(=O)NC2=O,219,11286,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15291,Alfa Aesar,2,214,219,5
+15326,2-Phenyl-4H-benzo[h]chromen-4-one,O=C2C=C(Oc1c3ccccc3ccc12)c4ccccc4,153,11297,http://msds.chem.ox.ac.uk/,academic website,2,153,158,5
+2752,2-indanone,c1ccc2c(c1)CC(=O)C2,54,11488,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12574,Alfa Aesar,2,54,59,5
+5409,4-methylimidazole,Cc1c[nH]cn1,51,12640,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24139,Alfa Aesar,2,51,56,5
+16161,Tributylphosphine,CCCCP(CCCC)CCCC,-60,13231,http://msds.chem.ox.ac.uk/,academic website,2,-65,-60,5
+5647,"5,6,7,8-tetrahydro-2-naphthol",c1cc2c(cc1O)CCCC2,62,13667,http://www.alfa.com/en/GP100W.pgm?DSSTK=L10164,Alfa Aesar,2,57,62,5
+12912,3-methylisoquinoline,[nH0]1cc2ccccc2cc1C,63,13668,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-4494,2,63,68,5
+6544,bis(4-chlorophenyl) disulfide,c1cc(ccc1SSc2ccc(cc2)Cl)Cl,73,13721,http://www.alfa.com/en/GP100W.pgm?DSSTK=B25604,Alfa Aesar,2,68,73,5
+5936,5-indanol,c1cc2c(cc1O)CCC2,53,14390,http://www.alfa.com/en/GP100W.pgm?DSSTK=L01623,Alfa Aesar,2,53,58,5
+1876,2-acetylbenzo[b]furan,CC(=O)c1cc2ccccc2o1,71,14690,http://www.alfa.com/en/GP100W.pgm?DSSTK=L13771,Alfa Aesar,2,71,76,5
+7244,fluorescein,c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O,320,15968,http://www.alfa.com/en/GP100W.pgm?DSSTK=L13251,Alfa Aesar,2,315,320,5
+18036,"oxirane, 2,3-dimethyl-, trans-",CC1OC1C,-85,17595,http://www.srcinc.com/what-we-do/product.aspx?id=133,PHYSPROP,2,-85,-80,5
+4286,4-(bromomethyl)benzoic acid,c1cc(ccc1CBr)C(=O)O,225,21185,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03371,Alfa Aesar,2,225,230,5
+4984,4-chlorophenoxyacetic acid,c1cc(ccc1OCC(=O)O)Cl,159,24438,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13065,Alfa Aesar,2,159,164,5
+505,"1,4-diaminoanthraquinone",c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N,263,29150,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19156,Alfa Aesar,2,263,268,5
+900,"(3-bromo-2,4,6-trimethylphenylcarbamoyl)methyliminodiacetic acid",Cc1cc(c(c(c1NC(=O)CN(CC(=O)O)CC(=O)O)C)Br)C,194,48922,http://www.alfa.com/en/GP100W.pgm?DSSTK=L16086,Alfa Aesar,2,194,199,5
+4193,3-phenylpropionyl chloride,c1ccc(cc1)CCC(=O)Cl,-7,58333,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10860,Alfa Aesar,2,-7,-2,5
+159,"1-hydroxymethyl-5,5-dimethylhydantoin",CC1(C(=O)NC(=O)N1CO)C,105,60357,http://www.alfa.com/en/GP100W.pgm?DSSTK=A19868,Alfa Aesar,2,100,105,5
+7402,julolidine,c1cc2c3c(c1)CCCN3CCC2,35,61383,http://www.alfa.com/en/GP100W.pgm?DSSTK=B22976,Alfa Aesar,2,35,40,5
+15140,"2,3,5,6-Tetrafluoro-1,4-benzoquinone",FC=1C(=O)C(F)=C(F)C(=O)C=1F,179,61540,http://msds.chem.ox.ac.uk/,academic website,2,179,184,5
+4612,4-aminopyrimidine,c1cncnc1N,150,62181,http://www.alfa.com/en/GP100W.pgm?DSSTK=H27367,Alfa Aesar,2,150,155,5
+7846,"N,N'-diethyloxamide",CCNC(=O)C(=O)NCC,180,62423,http://www.alfa.com/en/GP100W.pgm?DSSTK=B24167,Alfa Aesar,2,175,180,5
+3662,3-brombenzophenone,c1ccc(cc1)C(=O)c2cccc(c2)Br,76,63718,http://www.alfa.com/en/GP100W.pgm?DSSTK=H53505,Alfa Aesar,2,76,81,5
+8107,N-methylsuccinimide,CN1C(=O)CCC1=O,66,63882,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12956,Alfa Aesar,2,66,71,5
+6186,6-phenylhexanoic acid,c1ccc(cc1)CCCCCC(=O)O,18,71995,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11187,Alfa Aesar,2,18,23,5
+4563,4-amino-2-methylquinoline,Cc1cc(c2ccccc2n1)N,164,73183,http://www.alfa.com/en/GP100W.pgm?DSSTK=L14295,Alfa Aesar,2,164,169,5
+1649,"2,5-dimethoxytoluene",Cc1cc(ccc1OC)OC,20,81759,http://www.alfa.com/en/GP100W.pgm?DSSTK=B21631,Alfa Aesar,2,15,20,5
+15908,Methyl beta-D-galactopyranoside,O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OC,172,85024,http://msds.chem.ox.ac.uk/,academic website,2,172,177,5
+8684,triphosgene,C(=O)(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl,84,85216,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14932,Alfa Aesar,2,79,84,5
+5275,4-iodophenylacetonitrile,c1cc(ccc1CC#N)I,53,126037,http://www.alfa.com/en/GP100W.pgm?DSSTK=L15119,Alfa Aesar,2,48,53,5
+14805,"(2S,3S)-2,3-Dihydroxysuccinic acid",O=C(O)[C@@H](O)[C@H](O)C(O)=O,173,388726,http://msds.chem.ox.ac.uk/,academic website,2,168,173,5
+7694,methyl phenylsulfonylacetate,COC(=O)CS(=O)(=O)c1ccccc1,30,483123,http://www.alfa.com/en/GP100W.pgm?DSSTK=L03748,Alfa Aesar,2,30,35,5
+6529,biphenyl-4-carboxamide,c1ccc(cc1)c2ccc(cc2)C(=O)N,228,523754,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16813,Alfa Aesar,2,223,228,5
+15080,1-Phenylthiourea,S=C(N)Nc1ccccc1,149,589165,http://msds.chem.ox.ac.uk/,academic website,2,149,154,5
+5952,5-mercapto-1-methyltetrazole,Cn1c(nnn1)S,127,2005963,http://www.alfa.com/en/GP100W.pgm?DSSTK=B20443,Alfa Aesar,2,122,127,5
+9729,"(2E)-2-bicyclo[4.2.0]octa-1,3,5-trien-7-ylidene-1-phenylethanone",O=C(C=C1Cc2ccccc21)c1ccccc1,50,4645230,http://dx.doi.org/10.1021/ci0500132,Karthikeyan M.; Glen R.C.; Bender A. General melting point prediction based on a diverse compound dataset and artificial neural networks. J. Chem. Inf. Model.; 2005; 45(3); 581-1311,2,50,55,5
+7093,ethyl 3-nitrobenzoate,CCOC(=O)c1cccc(c1)[N+](=O)[O-],42,21106111,http://www.alfa.com/en/GP100W.pgm?DSSTK=A10626,Alfa Aesar,2,42,47,5
+27802,aspartic acid,C(C(C(=O)O)N)C(=O)O,275,411,http://chemspider.com/411,EPISuite-ChemSpider,3,270,275,5
+15514,"5-Chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one",Clc4cc5NC(=O)N(C3CCN(CCCN1c2ccccc2NC1=O)CC3)c5cc4,237.5,3039,http://msds.chem.ox.ac.uk/,academic website,3,237.5,242.5,5
+28467,probarbital,O=C1NC(=O)NC(=O)C1(C(C)C)CC,203,6213,http://chemspider.com/6213,EPISuite-ChemSpider,3,198,203,5
+30,1-naphthylacetic acid,c1ccc2c(c1)cccc2CC(=O)O,130,6601,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11069,Alfa Aesar,3,130,135,5
+14383,"4,4'-dihydroxybiphenyl",Oc1ccc(cc1)c2ccc(O)cc2,278,6845,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,278,283,5
+15803,Ethyl chloroacetate,ClCC(=O)OCC,-26,7465,http://msds.chem.ox.ac.uk/,academic website,3,-26,-21,5
+15056,1-Methoxypropan-2-ol,CC(O)COC,-97,7612,http://msds.chem.ox.ac.uk/,academic website,3,-100,-95,5
+3004,2-octanone,CCCCCCC(=O)C,-16,7802,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11643,Alfa Aesar,3,-21,-16,5
+177,1-heptylamine,CCCCCCCN,-23,7835,http://www.alfa.com/en/GP100W.pgm?DSSTK=A17922,Alfa Aesar,3,-23,-18,5
+15763,Docosanoic acid,O=C(O)CCCCCCCCCCCCCCCCCCCCC,76,7923,http://msds.chem.ox.ac.uk/,academic website,3,76,81,5
+15120,"2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-trioxatrisilinane",C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1,60,10452,http://msds.chem.ox.ac.uk/,academic website,3,60,65,5
+14506,2-bromonaphthalene,Brc1ccc2ccccc2c1,54,10894,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,54,59,5
+14021,p-chlorobenzamide,O=C(N)c1ccc(Cl)cc1,173,11587,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,173,178,5
+3573,3-acetylindole,CC(=O)c1c[nH]c2c1cccc2,189,12275,http://www.alfa.com/en/GP100W.pgm?DSSTK=A16221,Alfa Aesar,3,189,194,5
+15545,"9,10-Diphenylanthracene",c1cccc4c1c(c2ccccc2c4c3ccccc3)c5ccccc5,249,14430,http://msds.chem.ox.ac.uk/,academic website,3,246,251,5
+14585,"1-bromo-2,6-dichlorobenzene",Clc1cccc(Cl)c1Br,66,27488,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,61,66,5
+3425,"3,5-dichlorobenzaldehyde",c1c(cc(cc1Cl)Cl)C=O,63,32882,http://www.alfa.com/en/GP100W.pgm?DSSTK=A13325,Alfa Aesar,3,63,68,5
+7603,methyl 4-cyanobenzoate,COC(=O)c1ccc(cc1)C#N,67,63956,http://www.alfa.com/en/GP100W.pgm?DSSTK=L08365,Alfa Aesar,3,62,67,5
+4780,4-bromo-3-methylphenol,Cc1cc(ccc1Br)O,59,65689,http://www.alfa.com/en/GP100W.pgm?DSSTK=L17510,Alfa Aesar,3,59,64,5
+7089,ethyl 3-methyl-1h-pyrazole-5-carboxylate,CCOC(=O)c1cc(n[nH]1)C,82,70048,http://www.alfa.com/en/GP100W.pgm?DSSTK=A12304,Alfa Aesar,3,82,87,5
+15032,1H-Benzimidazole-2-thiol,Sc1nc2ccccc2n1,303,616466,http://msds.chem.ox.ac.uk/,academic website,3,298,303,5
+28318,Nitrofurantoin,C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-],268,5036498,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),3,263,268,5
+13776,o-aminobenzamide,O=C(N)c1ccccc1N,113,10298355,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,108,113,5
+15928,"N-(2-Aminoethyl)ethane-1,2-diamine",NCCNCCN,-35,13835401,http://msds.chem.ox.ac.uk/,academic website,3,-40,-35,5
+1538,"2,4-dimethylphenol",Cc1ccc(c(c1)C)O,22,13839123,http://www.alfa.com/en/GP100W.pgm?DSSTK=A11966,Alfa Aesar,3,22,27,5
+14725,bis-2-ethylhexyl_phthalate,CCC(CCCC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,-50,21106505,http://www.amazon.com/dp/B003XEQTLE,Aldrich Chemical Company; Aldrich Catalog-Handbook of Fine Chemicals; Milwaukee; WI; 1984.,3,-55,-50,5
+2259,2-carboxyphenyl phosphate,c1ccc(c(c1)C(=O)O)OP(=O)(O)O,164,3300,http://www.alfa.com/en/GP100W.pgm?DSSTK=A14417,Alfa Aesar,4,164,169,5
+15282,"2-Methyl-1,4-naphthoquinone",O=C2C=C(C)C(=O)c1ccccc12,102,3915,http://msds.chem.ox.ac.uk/,academic website,4,102,107,5
+28463,Prednisolone,C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O,240,5552,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,235,240,5
+27422,1-Nitronaphthalene,C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-],62,6588,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),4,57,62,5
+15801,Ethyl butyrate,CCCC(=O)OCC,-93,7475,http://msds.chem.ox.ac.uk/,academic website,4,-98,-93,5
+14911,"1,2,3,4-Tetrahydronaphthalene",c1ccc2CCCCc2c1,-31,8097,http://msds.chem.ox.ac.uk/,academic website,4,-36,-31,5
+15400,4-(2-Phenylpropan-2-yl)phenol,CC(C)(c1ccc(O)cc1)c2ccccc2,71.5,11249,http://msds.chem.ox.ac.uk/,academic website,4,70,75,5
+14821,(4-Chlorophenyl)methanol,OCc1ccc(Cl)cc1,71,12823,http://msds.chem.ox.ac.uk/,academic website,4,70,75,5
+15073,1-Nitro-3-vinylbenzene,O=[N+]([O-])c1cc(C=C)ccc1,-5,61789,http://msds.chem.ox.ac.uk/,academic website,4,-10,-5,5
+15130,"2,2-Dimethylpropane-1,3-diol",CC(C)(CO)CO,125,13835293,http://msds.chem.ox.ac.uk/,academic website,4,125,130,5
+16547,Diflunisal,OC(=O)c1cc(ccc1O)c2ccc(F)cc2F,215.5,2951,http://www.drugbank.ca/drugs/DB00861,DrugBank,5,210.5,215.5,5
+15616,"beta,beta-Carotene",CC=2CCC[C@](C)(C)C=2/C=CC(C)=CC=CC(C)=CC=CC=C(/C)C=CC=C(/C)C=CC1=C(C)CCC[C@@]1(C)C,178,4444129,http://msds.chem.ox.ac.uk/,academic website,5,178,183,5
+27698,4-Nitrobenzoic acid,C1=CC(=CC=C1C(=O)O)[N+](=O)[O-],240,5882,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),6,237,242,5
+28584,Thalidomide,C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O,275,5233,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,270,275,5
+28068,Estradiol,C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O,176,5554,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),7,173,178,5
+27580,"2,4,6-Trichlorophenol",C1=C(C=C(C(=C1Cl)O)Cl)Cl,65,21106172,http://dx.doi.org/10.1016/j.chemosphere.2013.10.095,Abraham M.H. and Acree Jr. W.E. The solubility of liquid and solid compounds in dry octan-1-ol. Chemosphere (2013),9,65,70,5
+1059,2-(trifluoromethyl)aniline,c1ccc(c(c1)C(F)(F)F)N,-34,6656,http://www.alfa.com/en/GP100W.pgm?DSSTK=A15072,Alfa Aesar,3,-34,-29,5