pychnosz 1.1.11__cp312-cp312-win_amd64.whl

pychnosz/data/extdata/OBIGT/organic_liq.csv

@@ -0,0 +1,533 @@
+name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
+pyridine,NA,C5H5N,liq,LH06b.1,NA,2003-07-11,CGL,cal,43370,23890,42.52,31.72,80.86,10.24,0.06434,204200,0,0,0,0,1000
+piperidine,NA,C5H11N,liq,LH06b.1,NA,2003-07-16,CGL,cal,24270,-20860,50.18,42.95,99.4,2.42,0.09888,983100,0,0,0,0,1000
+methane,NA,CH4,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-8976,-18895,30.57,14.68,58.2,-1.55,0.0476,181000,0,0,0,0,111.64
+ethane,NA,C2H6,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-5877,-22758,39.82,20.8,70,-2.01,0.0667,259700,0,0,0,0,184.57
+propane,NA,C3H8,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-4612,-28908,47.56,27.05,83,-2.13,0.0851,338400,0,0,0,0,231.08
+butane,NA,C4H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-3349,-35057,55.3,33.49,97,-1.79,0.1026,417100,0,0,0,0,272.66
+pentane,NA,C5H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-2084,-41207,63.04,40.13,111.7,-0.9,0.1189,495800,0,0,0,0,309.22
+hexane,NA,C6H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-819,-47357,70.77,46.91,126.8,0.58,0.1337,574500,0,0,0,0,341.89
+heptane,NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,447,-53506,78.51,53.83,142.6,2.65,0.147,653200,0,0,0,0,371.57
+octane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,1709,-59656,86.25,60.85,158.7,5.27,0.1588,731900,0,0,0,0,398.82
+nonane,NA,C9H20,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,2975,-65805,93.99,67.95,175,8.35,0.1693,810600,0,0,0,0,423.97
+decane,NA,C10H22,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,4237,-71955,101.73,75.15,191.4,11.78,0.179,889300,0,0,0,0,447.31
+undecane,NA,C11H24,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,5502,-78105,109.47,82.43,208,15.43,0.1882,968000,0,0,0,0,469.08
+dodecane,NA,C12H26,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,6765,-84254,117.21,89.82,224.6,19.16,0.1975,1046700,0,0,0,0,489.47
+tridecane,NA,C13H28,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8030,-90404,124.95,97.28,241.3,22.84,0.2072,1125400,0,0,0,0,508.62
+tetradecane,NA,C14H30,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,9293,-96553,132.69,104.81,258.2,26.36,0.2177,1204100,0,0,0,0,526.73
+pentadecane,NA,C15H32,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,10558,-102703,140.43,112.41,274.9,29.64,0.2292,1282800,0,0,0,0,543.84
+hexadecane,NA,C16H34,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,11823,-108853,148.16,120.01,291.7,32.63,0.2417,1361500,0,0,0,0,560.01
+heptadecane,NA,C17H36,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13089,-115002,155.9,127.58,308.6,35.32,0.2551,1440200,0,0,0,0,575.17
+octadecane,NA,C18H38,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,14351,-121152,163.64,135.05,325.4,37.76,0.269,1518900,0,0,0,0,589.5
+nonadecane,NA,C19H40,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,15617,-127301,171.38,142.43,342.3,39.93,0.2835,1597600,0,0,0,0,603.1
+eicosane,NA,C20H42,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,16879,-133451,179.12,149.81,359.2,42.1,0.298,1676300,0,0,0,0,616.95
+heneicosane,NA,C21H44,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,18144,-139601,186.86,157.18,376,44.27,0.3125,1755000,0,0,0,0,629.7
+docosane,NA,C22H46,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,19407,-145750,194.6,164.56,392.9,46.44,0.327,1833700,0,0,0,0,641.8
+tricosane,NA,C23H48,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,20672,-151900,202.34,171.94,409.9,48.61,0.3415,1912400,0,0,0,0,653.4
+tetracosane,NA,C24H50,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,21935,-158049,210.08,179.32,426.8,50.78,0.356,1991100,0,0,0,0,664.6
+pentacosane,NA,C25H52,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,23200,-164199,217.82,186.7,443.7,52.95,0.3705,2069800,0,0,0,0,675.1
+hexacosane,NA,C26H54,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,24465,-170349,225.55,194.08,460.6,55.12,0.385,2148500,0,0,0,0,685.4
+heptacosane,NA,C27H56,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25731,-176498,233.29,201.46,477.6,57.29,0.3995,2227200,0,0,0,0,695.3
+octacosane,NA,C28H58,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26993,-182648,241.03,208.83,494.5,59.46,0.414,2305900,0,0,0,0,704.8
+nonacosane,NA,C29H60,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,28259,-188797,248.77,216.21,511.5,61.63,0.4285,2384600,0,0,0,0,714
+triacontane,NA,C30H62,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,29521,-194947,256.51,223.59,528.4,63.8,0.443,2463300,0,0,0,0,722.9
+hentriacontane,NA,C31H64,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,30786,-201097,264.25,230.97,545.4,65.97,0.4575,2542000,0,0,0,0,731
+dotriacontane,NA,C32H66,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,32049,-207246,271.99,238.35,562.3,68.14,0.472,2620700,0,0,0,0,740
+tritriacontane,NA,C33H68,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,33314,-213396,279.73,245.73,579.3,70.31,0.4865,2699400,0,0,0,0,748
+tetratriacontane,NA,C34H70,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,34577,-219545,287.47,253.11,596.2,72.48,0.501,2778100,0,0,0,0,755
+pentatriacontane,NA,C35H72,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,35842,-225695,295.21,260.48,613.2,74.65,0.5155,2856800,0,0,0,0,763
+hexatriacontane,NA,C36H74,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,37107,-231845,302.94,267.86,630.2,76.82,0.53,2935500,0,0,0,0,770
+heptatriacontane,NA,C37H76,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,38373,-237994,310.68,275.24,647.1,78.99,0.5445,3014200,0,0,0,0,777
+octatriacontane,NA,C38H78,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,39635,-244144,318.42,282.62,664.1,81.16,0.559,3092900,0,0,0,0,784
+nonatriacontane,NA,C39H80,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,40901,-250293,326.16,290,681.1,83.33,0.5735,3171600,0,0,0,0,791
+tetracontane,NA,C40H82,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,42163,-256443,333.9,297.38,698.1,85.5,0.588,3250300,0,0,0,0,798
+hentetracontane,NA,C41H84,liq,HOKR98,NA,2006-08-30,CGL,cal,43428,-262593,341.64,304.75,715,87.67,0.6025,3329000,0,0,0,0,NA
+dotetracontane,NA,C42H86,liq,HOKR98,NA,2006-08-30,CGL,cal,44691,-268742,349.38,312.13,732,89.84,0.617,3407700,0,0,0,0,NA
+tritetracontane,NA,C43H88,liq,HOKR98,NA,2006-08-30,CGL,cal,45956,-274892,357.12,319.51,749,92.01,0.6315,3486400,0,0,0,0,NA
+tetratetracontane,NA,C44H90,liq,HOKR98,NA,2006-08-30,CGL,cal,47219,-281041,364.86,326.89,766,94.18,0.646,3565100,0,0,0,0,NA
+pentatetracontane,NA,C45H92,liq,HOKR98,NA,2006-08-30,CGL,cal,48484,-287191,372.6,334.27,783,96.35,0.6605,3643800,0,0,0,0,NA
+hexatetracontane,NA,C46H94,liq,HOKR98,NA,2006-08-30,CGL,cal,49749,-293341,380.33,341.65,800,98.52,0.675,3722500,0,0,0,0,NA
+heptatetracontane,NA,C47H96,liq,HOKR98,NA,2006-08-30,CGL,cal,51015,-299490,388.07,349.03,816.9,100.69,0.6895,3801200,0,0,0,0,NA
+octatetracontane,NA,C48H98,liq,HOKR98,NA,2006-08-30,CGL,cal,52277,-305640,395.81,356.4,833.9,102.86,0.704,3879900,0,0,0,0,NA
+nonatetracontane,NA,C49H100,liq,HOKR98,NA,2006-08-30,CGL,cal,53543,-311789,403.55,363.78,850.9,105.03,0.7185,3958600,0,0,0,0,NA
+pentacontane,NA,C50H102,liq,HOKR98,NA,2006-08-30,CGL,cal,54805,-317939,411.29,371.16,867.9,107.2,0.733,4037300,0,0,0,0,NA
+hexacontane,NA,C60H122,liq,HOKR98,NA,2006-08-30,CGL,cal,67447,-379435,488.68,444.95,1037.8,128.9,0.878,4824300,0,0,0,0,NA
+heptacontane,NA,C70H142,liq,HOKR98,NA,2006-08-30,CGL,cal,80089,-440931,566.07,518.73,1207.8,150.6,1.023,5611300,0,0,0,0,NA
+octacontane,NA,C80H162,liq,HOKR98,NA,2006-08-30,CGL,cal,92731,-502427,643.46,592.52,1377.8,172.3,1.168,6398300,0,0,0,0,NA
+nonacontane,NA,C90H182,liq,HOKR98,NA,2006-08-30,CGL,cal,105373,-563293,720.85,666.3,1547.8,194,1.313,7185300,0,0,0,0,NA
+hectane,NA,C100H202,liq,HOKR98,NA,2006-08-30,CGL,cal,118015,-625419,798.24,740.09,1717.8,215.7,1.458,7972300,0,0,0,0,NA
+2-methylpropane,NA,C4H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-4229,-36319,54.02,32.43,100.2,1.84,0.0931,252000,0,0,0,0,261.42
+2-methylbutane,NA,C5H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-2964,-42469,61.76,39.54,115.8,2.93,0.1107,320000,0,0,0,0,301
+2-methylpentane,NA,C6H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-1701,-48618,69.5,46.58,131.9,4.26,0.1273,388000,0,0,0,0,333.42
+2-methylhexane,NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-433,-54768,77.23,53.57,148.4,5.85,0.1427,460000,0,0,0,0,363.2
+2-methylheptane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,829,-60918,84.97,60.53,165.2,7.72,0.1569,535900,0,0,0,0,390.8
+2-methyloctane,NA,C9H20,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,2095,-67067,92.71,57.41,182.2,9.81,0.17,614600,0,0,0,0,416.31
+2-methylnonane,NA,C10H22,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,3357,-73217,100.45,74.43,199.3,12.43,0.1818,693300,0,0,0,0,440.15
+2-methyldecane,NA,C11H24,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,4623,-79366,108.19,81.53,216.5,15.51,0.1923,772000,0,0,0,0,432.34
+2-methylundecane,NA,C12H26,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,5885,-85516,115.93,88.74,233.7,18.94,0.202,850700,0,0,0,0,483.2
+2-methyldodecane,NA,C13H28,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,7150,-91666,123.67,96.01,250.9,22.59,0.2112,929400,0,0,0,0,502.7
+2-methyltridecane,NA,C14H30,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8413,-97815,131.41,103.4,268.2,26.32,0.2205,1008100,0,0,0,0,521.1
+2-methyltetradecane,NA,C15H32,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,9678,-103965,139.15,110.86,285.7,30,0.2302,1086800,0,0,0,0,538.4
+2-methylpentadecane,NA,C16H34,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,10941,-110114,146.89,118.4,303,33.52,0.2407,1165500,0,0,0,0,554.8
+2-methylhexadecane,NA,C17H36,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,12209,-116264,154.62,125.99,320.4,36.8,0.2522,1244200,0,0,0,0,570
+2-methylheptadecane,NA,C18H38,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13471,-122414,162.36,133.59,337.7,39.79,0.2647,1322900,0,0,0,0,585
+2-methyloctadecane,NA,C19H40,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,14737,-128563,170.1,141.16,355.1,42.48,0.2781,1401600,0,0,0,0,599
+2-methylnonadecane,NA,C20H42,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,15999,-134713,177.84,148.63,372.5,44.92,0.292,1480300,0,0,0,0,612
+3-methylpentane,NA,C6H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-1180,-48097,69.5,45.94,131.9,10.4,0.1093,262000,0,0,0,0,336.42
+3-methylhexane,NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,88,-54247,77.23,52.78,148.4,12.31,0.1239,314000,0,0,0,0,365
+3-methylheptane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,1350,-60397,84.97,59.71,165.2,14.38,0.1377,379600,0,0,0,0,392.08
+3-methyloctane,NA,C9H20,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,2616,-66546,92.71,66.73,182.2,16.58,0.1509,458300,0,0,0,0,417.36
+3-methylnonane,NA,C10H22,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,3878,-72696,100.45,73.75,199.3,19.2,0.1627,537000,0,0,0,0,441
+3-methyldecane,NA,C11H24,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,5144,-78845,108.19,80.85,216.5,22.28,0.1732,615700,0,0,0,0,463.2
+3-methylundecane,NA,C12H26,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,6406,-84995,115.93,88.05,233.7,25.71,0.1829,694400,0,0,0,0,484
+3-methyldodecane,NA,C13H28,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,7671,-91145,123.67,95.33,250.9,29.36,0.1921,773100,0,0,0,0,503.5
+3-methyltridecane,NA,C14H30,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8934,-97294,131.41,102.72,268.2,33.09,0.2014,851800,0,0,0,0,521.9
+3-methyltetradecane,NA,C15H32,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,10199,-103444,139.15,110.18,285.7,36.77,0.2111,930500,0,0,0,0,539.5
+3-methylpentadecane,NA,C16H34,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,11462,-109593,146.89,117.71,303,40.29,0.2216,1009200,0,0,0,0,555
+3-methylhexadecane,NA,C17H36,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,12730,-115743,154.62,125.31,320.4,43.57,0.2331,1087900,0,0,0,0,571
+3-methylheptadecane,NA,C18H38,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13992,-121893,162.36,132.91,337.7,46.56,0.2456,1166600,0,0,0,0,586
+3-methyloctadecane,NA,C19H40,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,15258,-128042,170.1,140.48,355.1,49.25,0.259,1245300,0,0,0,0,600
+3-methylnonadecane,NA,C20H42,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,16520,-134192,177.84,147.95,372.5,51.69,0.2729,1324000,0,0,0,0,613
+"2,3-dimethylpentane",NA,C7H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-795,-55509,75.96,52.19,149.9,14.81,0.1177,203100,0,0,0,0,362.93
+4-methylpentane,NA,C8H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,1350,-60397,84.97,60.01,165.2,24.23,0.12,0,0,0,0,0,390.86
+cyclopropane,NA,C3H6,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,NA,8219,NA,21.46,59.7,4.9,0.0507,128500,0,0,0,0,240.3
+cyclobutane,NA,C4H8,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26876,889,43.26,26.07,76.6,2,0.073,205000,0,0,0,0,285.66
+cyclopentane,NA,C5H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8772,-25289,48.79,30.3,93.5,-2,0.0979,276900,0,0,0,0,322.41
+cyclohexane,NA,C6H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,6444,-37321,48.84,37.17,110.4,-1.05,0.115,350000,0,0,0,0,353.89
+cycloheptane,NA,C7H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13335,-37431,57.97,43.24,127.3,0.3,0.128,425000,0,0,0,0,391.94
+cyclooctane,NA,C8H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,19008,-40091,62.62,51.51,144.2,4.9,0.1379,488700,0,0,0,0,424.29
+toluene,NA,C7H8,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,28232,2952,49.75,37.6,106.4,8.65,0.0872,262000,0,0,0,0,383.78
+"1,2-dimethylbenzene",NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,27494,-5019,58.09,44.94,124.1,10.35,0.103,345000,0,0,0,0,417.58
+"1,3-dimethylbenzene",NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26715,-5798,58.09,43.79,123.8,3.59,0.118,446000,0,0,0,0,412.3
+"1,4-dimethylbenzene",NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26715,-5798,58.09,43.52,124,0.19,0.1191,695000,0,0,0,0,411.51
+"1,2,3-trimethylbenzene",NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26756,-12990,66.44,51.63,142.1,11.4,0.1188,428000,0,0,0,0,449.27
+"1,2,4-trimethylbenzene",NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25977,-13769,66.44,51.38,142,15.57,0.1088,300000,0,0,0,0,442.53
+"1,3,5-trimethylbenzene",NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25198,-14548,66.44,50,141.6,15.38,0.1077,223000,0,0,0,0,437.89
+"1,2,3,4-tetramethylbenzene",NA,C10H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26017,-20960,74.79,58.04,160.3,12.16,0.1346,511000,0,0,0,0,478
+pentamethylbenzene,NA,C11H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25279,-28931,83.14,64.28,178.6,12.76,0.1504,594000,0,0,0,0,505
+hexamethylbenzene,NA,C12H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25317,-36123,91.49,70.27,196.9,13.1,0.1662,677000,0,0,0,0,538
+benzene,NA,C6H6,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,29749,11702,41.4,32.51,89.5,4.86,0.079,364000,0,0,0,0,353.25
+ethylbenzene,NA,C8H10,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,28644,-2978,61.08,44.39,131.7,10.01,0.1033,318400,0,0,0,0,409.34
+n-propylbenzene,NA,C9H12,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,29909,-9128,68.82,51.17,148.8,11.32,0.1193,380400,0,0,0,0,432.37
+n-butylbenzene,NA,C10H14,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,31172,-15277,76.56,57.97,165.8,12.65,0.135,450900,0,0,0,0,456.42
+n-pentylbenzene,NA,C11H16,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,32437,-21427,84.3,64.75,182.8,14.13,0.1498,529600,0,0,0,0,478.61
+n-hexylbenzene,NA,C12H18,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,33703,-27576,92.03,71.67,199.9,16.2,0.1631,608300,0,0,0,0,499.3
+n-heptylbenzene,NA,C13H20,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,34968,-33726,99.77,78.69,216.9,18.82,0.1749,687000,0,0,0,0,519.3
+n-octylbenzene,NA,C14H22,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,36230,-39876,107.51,85.79,234,21.9,0.1854,765700,0,0,0,0,537.6
+n-nonylbenzene,NA,C15H24,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,37496,-46025,115.25,93,251,25.33,0.1951,844400,0,0,0,0,555.2
+n-decylbenzene,NA,C16H26,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,38758,-52175,122.99,100.28,268,28.98,0.2043,923100,0,0,0,0,571.04
+n-undecylbenzene,NA,C17H28,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,40024,-58324,130.73,107.66,285.1,32.71,0.2136,1001800,0,0,0,0,586.4
+n-dodecylbenzene,NA,C18H30,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,41286,-64474,138.47,115.12,302.1,36.39,0.2233,1080500,0,0,0,0,600.8
+n-tridecylbenzene,NA,C19H32,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,42551,-70624,146.21,122.66,319.1,39.91,0.2338,1159200,0,0,0,0,614.5
+n-tetradecylbenzene,NA,C20H34,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,43814,-76773,153.95,130.25,336.1,43.19,0.2453,1237900,0,0,0,0,627
+methanol,NA,CH3OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-39858,-57149,30.4,19.4,39,-13.1,0.0883,548500,0,0,0,0,337.85
+ethanol,NA,C2H5OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-41027,-65705,38.19,26.8,59.2,-174.9,0.78,3065000,0,-0.000735,0,0,351.44
+n-propanol,NA,C3H7OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-39762,-71855,45.93,34.35,76.1,-269.7,1.1745,4750000,0,-0.00112,0,0,370.35
+n-butanol,NA,C4H9OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-38500,-78004,53.67,42.44,92.5,-320.12,1.4065,5620000,0,-0.00135,0,0,390.88
+n-pentanol,NA,C5H11OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-37235,-84154,61.41,49.79,109.1,-356.23,1.59,6200000,0,-0.00155,0,0,410.95
+n-hexanol,NA,C6H13OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-35969,-90304,69.14,57.03,125.7,-390.5,1.77,6700000,0,-0.00175,0,0,430.15
+n-heptanol,NA,C7H15OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-34703,-96453,76.88,66.02,142.4,-416.5,1.93,7130000,0,-0.0019475,0,0,449.4
+n-octanol,NA,C8H17OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-33441,-102603,84.62,73.5,159.1,-439.8,2.055,7600000,0,-0.00208,0,0,468.35
+n-nonanol,NA,C9H19OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-32175,-108752,92.36,81.45,175.8,-463.6,2.196,7950000,0,-0.00224,0,0,486.25
+n-decanol,NA,C10H21OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-30913,-114902,100.1,88.92,192.7,-488.78,2.34,8300000,0,-0.0024,0,0,502.95
+n-undecanol,NA,C11H23OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-29648,-121052,107.84,96.93,209.5,-505.3,2.44,8660000,0,-0.002505,0,0,518.15
+n-dodecanol,NA,C12H25OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-28385,-127201,115.58,105.33,226.2,-520.55,2.5443,8998000,0,-0.0026315,0,0,533.15
+n-tridecanol,NA,C13H27OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-27120,-133351,123.32,NA,243,0,0,0,0,0,0,0,547.15
+n-tetradecanol,NA,C14H29OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-25827,-139500,131.06,NA,259.8,0,0,0,0,0,0,0,560.15
+n-pentadecanol,NA,C15H31OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-24592,-145650,138.8,NA,276.7,0,0,0,0,0,0,0,573.15
+n-hexadecanol,NA,C16H33OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-23327,-151800,146.53,NA,293.5,0,0,0,0,0,0,0,585.15
+n-heptadecanol,NA,C17H35OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-22064,-157949,154.27,NA,310.3,0,0,0,0,0,0,0,597.15
+n-octadecanol,NA,C18H37OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-20799,-164099,162.01,NA,327.1,0,0,0,0,0,0,0,608.15
+n-nonadecanol,NA,C19H39OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-19533,-170248,169.75,NA,344,0,0,0,0,0,0,0,618.15
+n-eicosanol,NA,C20H41OH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-18271,-176398,177.49,NA,360.8,0,0,0,0,0,0,0,629.15
+"ethylene glycol",NA,C2H4(OH)2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-76178,-108652,36.56,35.69,56,11.25,0.0877,11000,0,-2.06E-05,0,0,472.45
+glycerol,NA,C3H5(OH)3,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-112515,-161018,39.92,52.33,73,-211.48,1.0726,3958000,0,-0.0011307,0,0,563.15
+methanethiol,NA,CH3SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-2107,-11365,40.45,21.62,52.3,11.48,0.0289,135000,0,0,0,0,279.11
+ethanethiol,NA,C2H5SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-1714,-17763,50.27,28.16,65.7,13.75,0.0414,184000,0,0,0,0,308.2
+n-propanethiol,NA,C3H7SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-449,-23913,58.01,34.48,80.1,15.46,0.0548,238700,0,0,0,0,340
+n-butanethiol,NA,C4H9SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,814,-30062,65.75,41.25,95.5,17.2,0.0694,298300,0,0,0,0,371.6
+n-pentanethiol,NA,C5H11SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,2079,-36212,73.49,48.12,111.4,18.75,0.0848,363100,0,0,0,0,399.8
+n-hexanethiol,NA,C6H13SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,3342,-42361,81.23,55.06,127.5,20.18,0.1006,434100,0,0,0,0,425.8
+n-heptanethiol,NA,C7H15SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,4607,-48511,88.97,62.1,143.8,21.6,0.1165,512800,0,0,0,0,450.1
+n-octanethiol,NA,C8H17SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,5869,-54611,96.71,69.22,160.2,23.18,0.1321,591500,0,0,0,0,472.2
+n-nonanethiol,NA,C9H19SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,7135,-60810,104.45,76.43,176.8,25.12,0.1468,670200,0,0,0,0,493
+n-decanethiol,NA,C10H21SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8397,-66960,112.19,83.72,193.3,27.56,0.1601,748900,0,0,0,0,512.4
+n-undecanethiol,NA,C11H23SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,9666,-73109,119.92,91,209.9,31.21,0.1693,827600,0,0,0,0,530.6
+n-dodecanethiol,NA,C12H25SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,10928,-79259,127.66,98.38,226.5,34.94,0.1786,906300,0,0,0,0,547.8
+n-tridecanethiol,NA,C13H27SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,12193,-85409,135.4,105.84,243.1,38.62,0.1883,985000,0,0,0,0,564
+n-tetradecanethiol,NA,C14H29SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13456,-91558,143.14,113.38,259.7,42.14,0.1988,1063700,0,0,0,0,579.4
+n-pentadecanethiol,NA,C15H31SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,14721,-97708,150.88,120.97,276.4,45.42,0.2103,1142400,0,0,0,0,593.9
+n-hexadecanethiol,NA,C16H33SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,15983,-103857,158.62,128.57,293,48.41,0.2228,1221100,0,0,0,0,607
+n-heptadecanethiol,NA,C17H35SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,17249,-110007,166.36,136.15,309.7,51.1,0.2362,1299800,0,0,0,0,621
+n-octadecanethiol,NA,C18H37SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,18511,-116157,174.1,143.61,326.4,53.54,0.2501,1378500,0,0,0,0,633
+n-nonadecanethiol,NA,C19H39SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,19777,-122306,181.84,151.99,343.1,55.71,0.2646,1457200,0,0,0,0,645
+n-eicosanethiol,NA,C20H41SH,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,21039,-128456,189.58,158.37,359.7,57.88,0.2791,1535900,0,0,0,0,656
+"acetic acid",NA,C2H4O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-92284,-115349,36.88,29.42,49.8,12.04,0.0583,0,0,0,0,0,391.05
+"propanoic acid",NA,C3H6O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-91173,-121119,46.41,36.44,67.3,-0.62,0.1066,468800,0,0,0,0,413.98
+"n-butanoic acid",NA,C4H8O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-89910,-127268,54.15,42.7,83.1,-0.28,0.12356,547500,0,0,0,0,436.42
+"n-pentanoic acid",NA,C5H10O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-88645,-133418,61.89,49.48,99.4,0.52,0.1406,626200,0,0,0,0,458.7
+"n-hexanoic acid",NA,C6H12O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-87382,-139568,69.63,56.47,115.7,1.88,0.1565,704900,0,0,0,0,478.9
+"n-heptanoic acid",NA,C7H14O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-86117,-145717,77.37,63.51,132.2,3.83,0.1706,783600,0,0,0,0,496.2
+"n-octanoic acid",NA,C8H16O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-84852,-151867,85.1,70.43,148.8,5.9,0.1839,862300,0,0,0,0,513.1
+"n-nonanoic acid",NA,C9H18O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-83586,-158016,92.84,77.45,165.3,8.52,0.1957,941000,0,0,0,0,528.8
+"n-decanoic acid",NA,C10H20O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-82324,-164166,100.58,84.55,181.9,11.6,0.2062,1019700,0,0,0,0,543
+"n-undecanoic acid",NA,C11H22O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-81058,-170316,108.32,91.76,198.5,15.03,0.2159,1098400,0,0,0,0,557.4
+"n-dodecanoic acid",NA,C12H24O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-79796,-176465,116.06,99.04,215.2,18.68,0.2251,1177100,0,0,0,0,571.9
+"n-tridecanoic acid",NA,C13H26O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-78531,-182615,123.8,106.42,231.8,22.41,0.2344,1255800,0,0,0,0,585.3
+"n-tetradecanoic acid",NA,C14H28O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-77268,-188764,131.54,113.88,248.4,26.09,0.2441,1334500,0,0,0,0,599.4
+"n-pentadecanoic acid",NA,C15H30O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-76003,-194914,139.28,121.42,265.1,29.61,0.2546,1413200,0,0,0,0,612.1
+"n-hexadecanoic acid",NA,C16H32O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-74740,-201064,147.02,129.01,281.8,32.89,0.2661,1491900,0,0,0,0,624.1
+"n-heptadecanoic acid",NA,C17H34O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-73474,-207213,154.76,136.61,298.4,35.88,0.2786,1570600,0,0,0,0,635.8
+"n-octadecanoic acid",NA,C18H36O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-72210,-213363,162.49,144.18,315.1,38.57,0.292,1649300,0,0,0,0,648.4
+"n-nonadecanoic acid",NA,C19H38O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-70944,-219512,170.23,151.65,331.7,41.01,0.3059,1728000,0,0,0,0,659
+"n-eicosanoic acid",NA,C20H40O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-69682,-225662,177.97,159.03,348.4,43.18,0.3204,1806700,0,0,0,0,670
+thiophenol,NA,C6H6S,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,31818,15020,53.25,41.4,102.7,21.94,0.0572,213600,0,0,0,0,442.29
+acetone,NA,C3H6O,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-37037,-59273,47.75,30.32,67.7,10.29,0.0583,235700,0,0,0,0,329.4
+2-butanone,NA,C4H8O,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-36212,-65368,57.15,38.04,87.2,22.49,0.0462,158100,0,0,0,0,352.79
+ethylacetate,NA,C4H8O2,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,-79472,-114490,62,40.93,96.6,9.36,0.0893,439900,0,0,0,0,350.21
+3-methylpyridine,NA,C6H7N,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,41211,14750,51.7,37.94,98.6,12.33,0.0759,265100,0,0,0,0,417.29
+quinoline,NA,C9H7N,liq,HOKR98,NA,2006-08-30,CGL_Ttr,cal,63277,35650,51.9,46.64,118.2,18.98,0.0909,49600,0,0,0,0,510.8
+2-methylheneicosane,NA,C22H46,liq,RH98,NA,2006-08-31,CGL,cal,18526,-147013,193.32,163.39,407.2,49.26,0.321,1637700,0,0,0,0,1000
+3-methylheneicosane,NA,C22H46,liq,RH98,NA,2006-08-31,CGL,cal,19047,-146492,193.32,162.71,407.2,56.03,0.3019,1481400,0,0,0,0,1000
+methylcyclopentane,NA,C6H12,liq,RH98,NA,2006-08-31,CGL,cal,8826,-32000,58.7,37.97,114.2,8.69,0.0919,167000,0,0,0,0,1000
+"1,1-dimethylcyclopentane",NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,8044,-41121,63.34,44.66,128,7.86,0.1154,212800,0,0,0,0,1000
+"cis-1,2-dimethylcyclopentane",NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,9369,-39501,64.33,45.12,134.6,9.37,0.1113,227900,0,0,0,0,1000
+"trans-1,2-dimethylcyclopentane",NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,7898,-40921,64.5,44.99,134.6,10.97,0.1049,243500,0,0,0,0,1000
+ethylcyclopentane,NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,10615,-37629,66.43,44.73,131,9.1,0.111,225000,0,0,0,0,1000
+n-propylcyclopentane,NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,11877,-43779,74.17,51.84,147.9,10.46,0.1281,283000,0,0,0,0,1000
+n-butylcyclopentane,NA,C9H18,liq,RH98,NA,2006-08-31,CGL,cal,13143,-49928,81.91,58.68,164.8,12.69,0.1414,341000,0,0,0,0,1000
+n-pentylcyclopentane,NA,C10H20,liq,RH98,NA,2006-08-31,CGL,cal,14405,-56078,89.65,65.87,181.7,15.8,0.153,396000,0,0,0,0,1000
+n-hexylcylcopentane,NA,C11H22,liq,RH98,NA,2006-08-31,CGL,cal,15670,-62228,97.39,73.12,198.7,18.8,0.165,456000,0,0,0,0,1000
+n-heptylcyclopentane,NA,C12H24,liq,RH98,NA,2006-08-31,CGL,cal,16933,-68377,105.13,80.13,215.6,21.9,0.176,512000,0,0,0,0,1000
+n-octylcyclopentane,NA,C13H26,liq,RH98,NA,2006-08-31,CGL,cal,18198,-74527,112.87,87.46,232.6,25,0.188,570000,0,0,0,0,1000
+n-nonylcyclopentane,NA,C14H28,liq,RH98,NA,2006-08-31,CGL,cal,19461,-80676,120.61,94.79,249.7,28.1,0.2,628000,0,0,0,0,1000
+n-decylcyclopentane,NA,C15H30,liq,RH98,NA,2006-08-31,CGL,cal,20726,-86826,128.35,101.89,266.7,31.08,0.2115,689000,0,0,0,0,1000
+n-undecylcyclopentane,NA,C16H32,liq,RH98,NA,2006-08-31,CGL,cal,21988,-92976,136.09,108.96,283.7,34.1,0.223,744000,0,0,0,0,1000
+n-dodecylcyclopentane,NA,C17H34,liq,RH98,NA,2006-08-31,CGL,cal,23257,-99125,143.82,116.41,300.7,37.3,0.235,804000,0,0,0,0,1000
+methylcyclohexane,NA,C7H14,liq,RH98,NA,2006-08-31,CGL,cal,6211,-44281,58.89,44.35,131,13.75,0.098,123000,0,0,0,0,1000
+"1,1-dimethylcyclohexane",NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,6450,-52277,63.87,50.02,144,3.37,0.1432,351400,0,0,0,0,1000
+"cis-1,2-dimethylcyclohexane",NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,7618,-50617,65.52,50.24,151.4,6.66,0.1337,330600,0,0,0,0,1000
+"trans-1,2-dimethylcyclohexane",NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,6143,-52157,65.3,49.98,151.4,7.44,0.1326,266900,0,0,0,0,1000
+ethylcyclohexane,NA,C8H16,liq,RH98,NA,2006-08-31,CGL,cal,7995,-49909,66.63,50.91,147.9,11.6,0.124,208000,0,0,0,0,1000
+n-propylcyclohexane,NA,C9H18,liq,RH98,NA,2006-08-31,CGL,cal,9260,-56059,74.37,57.99,164.8,10.85,0.147,294000,0,0,0,0,1000
+n-butylcyclohexane,NA,C10H20,liq,RH98,NA,2006-08-31,CGL,cal,10523,-62208,82.11,64.96,181.7,11.2,0.166,379000,0,0,0,0,1000
+n-pentylcyclohexane,NA,C11H22,liq,RH98,NA,2006-08-31,CGL,cal,11788,-68358,89.85,72.14,198.7,11.75,0.185,465000,0,0,0,0,1000
+n-hexylcyclohexane,NA,C12H24,liq,RH98,NA,2006-08-31,CGL,cal,13050,-74508,97.59,79.76,215.6,12.75,0.204,550000,0,0,0,0,1000
+n-heptylcyclohexane,NA,C13H26,liq,RH98,NA,2006-08-31,CGL,cal,14316,-80657,105.33,86.94,232.6,14.2,0.22,635000,0,0,0,0,1000
+n-octylcyclohexane,NA,C14H28,liq,RH98,NA,2006-08-31,CGL,cal,15578,-86807,113.07,93.98,249.7,15.8,0.235,721000,0,0,0,0,1000
+n-nonylcyclohexane,NA,C15H30,liq,RH98,NA,2006-08-31,CGL,cal,16843,-92957,120.81,101.21,266.7,17.9,0.249,806000,0,0,0,0,1000
+n-decylcyclohexane,NA,C16H32,liq,RH98,NA,2006-08-31,CGL,cal,18109,-99106,128.54,108.14,283.7,20.3,0.261,891000,0,0,0,0,1000
+n-undecylcyclohexane,NA,C17H34,liq,RH98,NA,2006-08-31,CGL,cal,19374,-105256,136.28,116.09,300.7,24,0.272,977000,0,0,0,0,1000
+n-dodecylcyclohexane,NA,C18H36,liq,RH98,NA,2006-08-31,CGL,cal,20637,-111405,144.02,124.98,317.7,28.95,0.282,1062000,0,0,0,0,1000
+cis-hexahydroindan,NA,C9H16,liq,RH98,NA,2006-08-31,CGL,cal,17850,-41410,63.45,51.2,160.4,-1.76,0.1613,433200,0,0,0,0,1000
+trans-hexahydroindan,NA,C9H16,liq,RH98,NA,2006-08-31,CGL,cal,17581,-42150,61.87,50.16,160.4,-3.04,0.1594,504200,0,0,0,0,1000
+cis-decalin,NA,C10H18,liq,RH98,NA,2006-08-31,CGL,cal,16566,-52450,63.34,55.45,177.3,-1.45,0.1731,470100,0,0,0,0,1000
+trans-decalin,NA,C10H18,liq,RH98,NA,2006-08-31,CGL,cal,13882,-55140,63.32,54.62,177.3,-0.68,0.1705,397000,0,0,0,0,1000
+"2,7-dimethylnaphthalene",NA,C12H12,liq,RH98,NA,2006-08-31,CGL,cal,44198,3632,67.8,59.74,NA,24.92,0.1168,0,0,0,0,0,1000
+triphenylene,NA,C18H12,liq,RH98,NA,2006-08-31,CGL,cal,83117,39918,67.2,81.51,189,41.02,0.1358,0,0,0,0,0,1000
+[-CH3],NA,CH3,liq,RH98,NA,2011-05-29,CGL,cal,-2938,-11379,19.91,10.41,31.6,-1,0.0334,129900,0,0,0,0,NA
+[-CH2-],NA,CH2,liq,RH98,NA,2011-05-29,CGL,cal,1265,-6150,7.74,7.38,17,2.17,0.0145,78700,0,0,0,0,NA
+[-CH(CH3)2],NA,CH(CH3)2,liq,RH98,NA,2011-05-29,CGL,cal,-1286,-24938,34.1,22.02,69.6,2.85,0.0597,122100,0,0,0,0,NA
+[>CHCH3],NA,CHCH3,liq,RH98,NA,2011-05-29,CGL,cal,2173,-13039,14.19,11.36,38,8.92,0.0115,-87800,0,0,0,0,NA
+[>CH-],NA,CH,liq,RH98,NA,2011-05-29,CGL,cal,5628,-1140,-5.71,0.95,6.4,9.93,-0.0219,-217700,0,0,0,0,NA
+[(6)>CH2],NA,CH2,liq,RH98,NA,2011-05-29,CGL,cal,1076,-6220,8.14,6.2,18.4,-0.18,0.0192,58300,0,0,0,0,NA
+[(6)>CHCH3],NA,CHCH3,liq,RH98,NA,2011-05-29,CGL,cal,838,-13181,18.19,13.35,39,14.65,0.002,-168500,0,0,0,0,NA
+[(6)>C(CH3)2],NA,C(CH3)2,liq,RH98,NA,2011-05-29,CGL,cal,1080,-21177,23.17,19.02,52,4.27,0.0472,59900,0,0,0,0,NA
+[(cis)(6)(6)>CH-],NA,CH,liq,RH98,NA,2011-05-29,CGL,cal,3986,-1345,-0.89,2.93,15.1,-0.01,0.0098,1900,0,0,0,0,NA
+[(trans)(6)(6)>CH-],NA,CH,liq,RH98,NA,2011-05-29,CGL,cal,2644,-2690,-0.9,2.52,15.1,0.38,0.0085,-34700,0,0,0,0,NA
+[(cis)(6)(6)>CCH3-],NA,CCH3,liq,RH98,NA,2011-05-29,CGL,cal,3403,-9653,5.8,9.21,28.2,0.57,0.0285,13100,0,0,0,0,NA
+[(trans)(6)(6)>CCH3-],NA,CCH3,liq,RH98,NA,2011-05-29,CGL,cal,2798,-10228,5.9,8.95,28.2,0.57,0.0278,8300,0,0,0,0,NA
+[(5)>CH2],NA,CH2,liq,RH98,NA,2011-05-29,CGL,cal,1755,-5058,9.76,6.07,18.7,-0.4,0.0196,55400,0,0,0,0,NA
+[(5)>CHCH3],NA,CHCH3,liq,RH98,NA,2011-05-29,CGL,cal,1813,-11768,19.66,13.7,39.4,10.29,0.0135,-54600,0,0,0,0,NA
+[(cis)(6)(5)>CH-],NA,CH,liq,RH98,NA,2011-05-29,CGL,cal,4146,-678,0.81,4.12,15.4,0.08,0.0129,16900,0,0,0,0,NA
+[(trans)(6)(5)>CH-],NA,CH,liq,RH98,NA,2011-05-29,CGL,cal,4012,-1048,0.02,3.58,15.4,-0.56,0.0119,52400,0,0,0,0,NA
+[(cis)(6)(5)>CCH3-],NA,CCH3,liq,RH98,NA,2011-05-29,CGL,cal,3122,-9403,7.58,11.03,29.3,4.25,0.0236,-22800,0,0,0,0,NA
+[(trans)(6)(5)>CCH3-],NA,CCH3,liq,RH98,NA,2011-05-29,CGL,cal,3722,-9063,6.71,10.56,29.3,2.81,0.0258,5000,0,0,0,0,NA
+[(5)>CHCH2CH3],NA,CHCH2CH3,liq,RH98,NA,2011-05-29,CGL,cal,3602,-17397,27.39,20.46,56.2,10.7,0.0326,3400,0,0,0,0,NA
+[(5)>CH(CH2)2CH3],NA,CH(CH2)2CH3,liq,RH98,NA,2011-05-29,CGL,cal,4864,-23547,35.13,27.57,73.1,12.06,0.0497,61400,0,0,0,0,NA
+[(5)>CH(CH2)3CH3],NA,CH(CH2)3CH3,liq,RH98,NA,2011-05-29,CGL,cal,6130,-29696,42.87,34.42,90,14.29,0.063,119400,0,0,0,0,NA
+[(5)>CH(CH2)4CH3],NA,CH(CH2)4CH3,liq,RH98,NA,2011-05-29,CGL,cal,7392,-35846,50.61,41.6,106.9,17.4,0.0746,174400,0,0,0,0,NA
+[(5)>CH(CH2)5CH3],NA,CH(CH2)5CH3,liq,RH98,NA,2011-05-29,CGL,cal,8657,-41996,58.35,48.86,123.9,20.4,0.0866,234400,0,0,0,0,NA
+[(5)>CH(CH2)6CH3],NA,CH(CH2)6CH3,liq,RH98,NA,2011-05-29,CGL,cal,9920,-48145,66.09,55.87,140.8,23.5,0.0976,290400,0,0,0,0,NA
+[(5)>CH(CH2)7CH3],NA,CH(CH2)7CH3,liq,RH98,NA,2011-05-29,CGL,cal,11185,-54295,73.83,63.2,157.8,26.6,0.1096,348400,0,0,0,0,NA
+[(5)>CH(CH2)8CH3],NA,CH(CH2)8CH3,liq,RH98,NA,2011-05-29,CGL,cal,12448,-60444,81.57,70.53,174.9,29.7,0.1216,406400,0,0,0,0,NA
+[(5)>CH(CH2)9CH3],NA,CH(CH2)9CH3,liq,RH98,NA,2011-05-29,CGL,cal,13713,-66594,89.31,77.62,191.9,32.68,0.1331,467400,0,0,0,0,NA
+[(5)>CH(CH2)10CH3],NA,CH(CH2)10CH3,liq,RH98,NA,2011-05-29,CGL,cal,14975,-72744,97.05,84.69,208.9,35.7,0.1446,522400,0,0,0,0,NA
+[(6)>CHCH2CH3],NA,CHCH2CH3,liq,RH98,NA,2011-05-29,CGL,cal,2625,-18809,25.93,19.91,55.9,12.5,0.028,-83500,0,0,0,0,NA
+[(6)>CH(CH2)2CH3],NA,CH(CH2)2CH3,liq,RH98,NA,2011-05-29,CGL,cal,3887,-24959,33.67,26.98,72.8,11.75,0.051,2500,0,0,0,0,NA
+[(6)>CH(CH2)3CH3],NA,CH(CH2)3CH3,liq,RH98,NA,2011-05-29,CGL,cal,5153,-31108,41.41,33.95,89.7,12.1,0.07,87500,0,0,0,0,NA
+[(6)>CH(CH2)4CH3],NA,CH(CH2)4CH3,liq,RH98,NA,2011-05-29,CGL,cal,6415,-37258,49.15,41.14,106.7,12.65,0.089,173500,0,0,0,0,NA
+[(6)>CH(CH2)5CH3],NA,CH(CH2)5CH3,liq,RH98,NA,2011-05-29,CGL,cal,7680,-43408,56.89,48.76,123.6,13.65,0.108,258500,0,0,0,0,NA
+[(6)>CH(CH2)6CH3],NA,CH(CH2)6CH3,liq,RH98,NA,2011-05-29,CGL,cal,8943,-49557,64.63,55.93,140.6,15.1,0.124,343500,0,0,0,0,NA
+[(6)(C)(C)=CH-],NA,CH,liq,RH98,NA,2011-05-29,CGL,cal,4958,1950,6.9,5.43,14.9,0.81,0.0132,60700,0,0,0,0,NA
+[(6)(CB)(C)=CH-],NA,CH,liq,RH98,NA,2011-05-29,CGL,cal,5525,2812,7.89,4.42,16.1,1.91,0.0107,-60700,0,0,0,0,NA
+[(6)(CB)(CB)=CH-],NA,CH,liq,RH98,NA,2011-05-29,CGL,cal,7730,4874,7.41,5.52,17.2,2.36,0.0106,0,0,0,0,0,NA
+[(6)(6)>CB=],NA,C,liq,RH98,NA,2011-05-29,CGL,cal,3370,1891,-3.59,3.73,0.5,4.12,-0.0013,0,0,0,0,0,NA
+[(6)(6)(6)>CB=],NA,C,liq,RH98,NA,2011-05-29,CGL,cal,328,-212,-0.44,2.61,5.5,-3.64,0.0141,182100,0,0,0,0,NA
+[(6)(C)(C)>C=],NA,C,liq,RH98,NA,2011-05-29,CGL,cal,5768,4244,-3.74,2.82,0.1,10.59,-0.0146,-303500,0,0,0,0,NA
+[(6)(C)(C)=CCH3-],NA,CCH3,liq,RH98,NA,2011-05-29,CGL,cal,2446,-6880,18.3,10.45,31.9,4.6,0.0212,-41500,0,0,0,0,NA
+[beta.(6)(C)(C)=CCH3-],NA,CCH3,liq,RH98,NA,2011-05-29,CGL,cal,2721,-7649,14.81,11.88,31.9,3.71,0.0251,60700,0,0,0,0,NA
+[(6)(CB)(C)=CCH3-],NA,CCH3,liq,RH98,NA,2011-05-29,CGL,cal,3185,-6588,16.81,11.3,31,6.71,0.0177,-60700,0,0,0,0,NA
+[ortho.corr],NA,C0,liq,RH98,NA,2011-05-29,CGL,cal,777,777,0,2.32,0.7,-2.09,0.0078,185200,0,0,0,0,NA
+[peri.corr],NA,C0,liq,RH98,NA,2011-05-29,CGL,cal,7398,5979,-4.76,-0.1,0,-4.27,0.014,0,0,0,0,0,NA
+"2,6,10-trimethyldodecane",farnesane,C15H32,liq,RH98,NA,2011-04-27,CGL,cal,8967,-105445,136.57,106.8,296.2,34.87,0.2176,627300,0,0,0,0,NA
+"2,6,10-trimethyltridecane",NA,C16H34,liq,RH98,NA,2011-04-27,CGL,cal,10229,-111595,144.31,114.18,313.2,37.04,0.2321,706000,0,0,0,0,NA
+"2,6,10-trimethyltetradecane",NA,C17H36,liq,RH98,NA,2011-04-27,CGL,cal,11494,-117745,152.05,121.56,330.2,39.21,0.2466,784700,0,0,0,0,NA
+"2,6,10-trimethylpentadecane",NA,C18H38,liq,RH98,NA,2011-04-27,CGL,cal,12756,-123895,159.79,128.94,347.2,41.38,0.2611,863400,0,0,0,0,NA
+"2,6,10,14-tetramethylpentadecane",pristane,C19H40,liq,RH98,NA,2011-04-27,CGL,cal,13147,-131304,166.24,133.17,368.2,43.07,0.2729,776900,0,0,0,0,NA
+"2,6,10,14-tetramethylhexadecane",phytane,C20H42,liq,RH98,NA,2011-04-27,CGL,cal,14929,-136934,173.98,140.3,385.2,50.3,0.2726,775600,0,0,0,0,NA
+"2,6,10,14-tetramethylheptadecane",NA,C21H44,liq,RH98,NA,2011-04-27,CGL,cal,16194,-143084,181.72,147.68,402.2,52.47,0.2871,854300,0,0,0,0,NA
+"2,6,10,14-tetramethyloctadecane",NA,C22H46,liq,RH98,NA,2011-04-27,CGL,cal,17456,-149234,189.46,155.06,419.2,54.64,0.3016,933000,0,0,0,0,NA
+"2,6,10,14-tetramethylnonadecane",NA,C23H48,liq,RH98,NA,2011-04-27,CGL,cal,18721,-155384,197.2,162.44,436.2,56.81,0.3161,1011700,0,0,0,0,NA
+"2,6,10,14,18-pentamethylnonadecane",NA,C24H50,liq,RH98,NA,2011-04-27,CGL,cal,19108,-162793,203.65,166.67,457.2,58.5,0.3279,925200,0,0,0,0,NA
+"2,6,10,14,18-pentamethyleicosane",NA,C25H52,liq,RH98,NA,2011-04-27,CGL,cal,20893,-168423,211.39,173.8,474.2,65.73,0.3276,923900,0,0,0,0,NA
+"2,6,10,15,19,23-hexamethyltetracosane",squalene,C30H62,liq,RH98,NA,2011-04-27,CGL,cal,26335,-200432,248.8,207.55,563.2,76.1,0.3974,1152200,0,0,0,0,NA
+"2,6,10,14,19,23,27,31-octamethyldotriacontane",lycopane,C40H82,liq,RH98,NA,2011-04-27,CGL,cal,38261,-263410,323.62,274.54,741.2,106.96,0.5074,1448800,0,0,0,0,NA
+"3,7,11,15,18,22,26,30-octamethyldotriacontane",biphytane,C40H82,liq,RH98,NA,2011-04-27,CGL,cal,39301,-262370,323.62,274.03,741.2,117.08,0.4778,1288800,0,0,0,0,NA
+"2,6,10-trimethyl-7-(3-methylbutyl)-dodecane",NA,C20H42,liq,RH98,NA,2011-04-27,CGL,cal,14571,-137673,172.7,137.16,389.2,49.82,0.2699,610400,0,0,0,0,NA
+"2,6,10,14-tetramethyl-7-(3-methylpentyl)pentadecane",NA,C25H52,liq,RH98,NA,2011-04-27,CGL,cal,20536,-169162,210.11,170.65,478.2,65.25,0.3249,758700,0,0,0,0,NA
+"2,6,10,14,18-pentamethyl-7-(3-methylpentyl)nonadecane",NA,C30H62,liq,RH98,NA,2011-04-27,CGL,cal,26498,-200651,247.52,204.15,567.2,80.68,0.3799,907000,0,0,0,0,NA
+"4,4,8,10,13,14-hexamethylperhydrophenanthrene",NA,C20H36,liq,RH98,NA,2011-04-27,CGL,cal,21158,-116915,126.53,112.07,345.4,34.21,0.2582,78200,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-ethylperhydrophenanthrene",NA,C21H38,liq,RH98,NA,2011-04-27,CGL,cal,22945,-122543,134.27,118.63,362.3,32.06,0.2842,163200,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-propylperhydrophenanthrene",NA,C22H40,liq,RH98,NA,2011-04-27,CGL,cal,24207,-128693,142.01,125.71,379.2,31.31,0.3072,249200,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-butylperhydrophenanthrene",NA,C23H42,liq,RH98,NA,2011-04-27,CGL,cal,25473,-134842,149.75,132.68,396.1,31.66,0.3262,334200,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3-methylbutyl)perhydrophenanthrene",NA,C24H44,liq,RH98,NA,2011-04-27,CGL,cal,26380,-141732,156.2,137.07,417.2,40.23,0.3187,161400,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3-methylpentyl)perhydrophenanthrene",NA,C25H46,liq,RH98,NA,2011-04-27,CGL,cal,27646,-147881,163.94,144.04,434.1,40.58,0.3377,246400,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3-methylhexyl)perhydrophenanthrene",NA,C26H48,liq,RH98,NA,2011-04-27,CGL,cal,28908,-154031,171.68,151.22,451.1,41.13,0.3567,332400,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3-methylhepyl)perhydrophenanthrene",NA,C27H50,liq,RH98,NA,2011-04-27,CGL,cal,30173,-160181,179.42,158.84,468,42.13,0.3757,417400,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3-methyloctyl)perhydrophenanthrene",NA,C28H52,liq,RH98,NA,2011-04-27,CGL,cal,31436,-166330,187.16,166.02,485,43.58,0.3917,502400,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3,7-dimethyloctyl)perhydrophenanthrene",NA,C29H54,liq,RH98,NA,2011-04-27,CGL,cal,32345,-173220,193.61,170.2,506,51.05,0.3872,329600,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3,7-dimethylnonyl)perhydrophenanthrene",tricyclohexaprenane,C30H56,liq,RH98,NA,2011-04-27,CGL,cal,33608,-179369,201.35,177.38,523,52.5,0.4032,414600,0,0,0,0,NA
+"17a(H)-22,25,29,30-tetrakisnorhopane",NA,C26H44,liq,RH98,NA,2011-04-27,CGL,cal,39448,-133628,142.3,136.17,435.2,8.44,0.4049,622700,0,0,0,0,NA
+"17a(H)-22,29,30-trisnorhopane",NA,C27H46,liq,RH98,NA,2011-04-27,CGL,cal,39602,-141166,149.1,142.59,448.3,8.63,0.4242,665700,0,0,0,0,NA
+"17a(H)-29,30-bisnorhopane",NA,C28H48,liq,RH98,NA,2011-04-27,CGL,cal,39663,-147876,159,150.23,469,19.32,0.4181,555700,0,0,0,0,NA
+17a(H)-30-norhopane,NA,C29H50,liq,RH98,NA,2011-04-27,CGL,cal,41449,-153505,166.73,156.98,485.8,19.73,0.4372,613700,0,0,0,0,NA
+17a(H)-hopane,NA,C30H52,liq,RH98,NA,2011-04-27,CGL,cal,41836,-160915,173.19,161.59,507,28.24,0.4296,467900,0,0,0,0,NA
+17a(H)-homohopane,NA,C31H54,liq,RH98,NA,2011-04-27,CGL,cal,43622,-166544,180.92,168.35,523.8,28.65,0.4487,525900,0,0,0,0,NA
+17a(H)-bishomohopane,NA,C32H56,liq,RH98,NA,2011-04-27,CGL,cal,44887,-172694,188.66,175.46,540.7,30.01,0.4658,583900,0,0,0,0,NA
+17a(H)-trishomohopane,NA,C33H58,liq,RH98,NA,2011-04-27,CGL,cal,46150,-178843,196.4,182.3,557.6,32.24,0.4791,641900,0,0,0,0,NA
+17a(H)-tetrakishomohopane,NA,C34H60,liq,RH98,NA,2011-04-27,CGL,cal,47415,-184993,204.14,189.49,574.5,35.35,0.4907,696900,0,0,0,0,NA
+17a(H)-pentakishomohopane,NA,C35H62,liq,RH98,NA,2011-04-27,CGL,cal,48677,-191143,211.88,196.74,591.5,38.35,0.5027,756900,0,0,0,0,NA
+17a(H)-hexakishomohopane,NA,C36H64,liq,RH98,NA,2011-04-27,CGL,cal,49943,-197292,219.62,203.75,608.4,41.45,0.5137,812900,0,0,0,0,NA
+17a(H)-heptakishomohopane,NA,C37H66,liq,RH98,NA,2011-04-27,CGL,cal,51205,-203442,227.36,211.08,625.4,44.55,0.5257,870900,0,0,0,0,NA
+17a(H)-octakishomohopane,NA,C38H68,liq,RH98,NA,2011-04-27,CGL,cal,52471,-209591,235.1,218.41,642.5,47.65,0.5377,928900,0,0,0,0,NA
+17a(H)-nonakishomohopane,NA,C39H70,liq,RH98,NA,2011-04-27,CGL,cal,53733,-215741,242.84,225.51,659.5,50.63,0.5492,989900,0,0,0,0,NA
+17a(H)-decakishomohopane,NA,C40H72,liq,RH98,NA,2011-04-27,CGL,cal,54998,-221891,250.58,232.58,676.5,53.65,0.5607,1044900,0,0,0,0,NA
+"17b(H)-22,25,29,30-tetrakisnorhopane",NA,C26H44,liq,RH98,NA,2011-04-27,CGL,cal,39913,-133658,140.64,135.16,435.2,6.36,0.4061,686000,0,0,0,0,NA
+"17b(H)-22,29,30-trisnorhopane",NA,C27H46,liq,RH98,NA,2011-04-27,CGL,cal,40067,-141196,147.44,141.58,448.3,6.55,0.4254,729000,0,0,0,0,NA
+"17b(H)-29,30-bisnorhopane",NA,C28H48,liq,RH98,NA,2011-04-27,CGL,cal,40128,-147906,157.34,149.22,469,17.24,0.4193,619000,0,0,0,0,NA
+17b(H)-30-norhopane,NA,C29H50,liq,RH98,NA,2011-04-27,CGL,cal,41914,-153535,165.07,155.97,485.8,17.65,0.4384,677000,0,0,0,0,NA
+17b(H)-hopane,NA,C30H52,liq,RH98,NA,2011-04-27,CGL,cal,42301,-160945,171.53,160.58,507,26.16,0.4308,531200,0,0,0,0,NA
+17b(H)-homohopane,NA,C31H54,liq,RH98,NA,2011-04-27,CGL,cal,44087,-166574,179.26,167.34,523.8,26.57,0.4499,589200,0,0,0,0,NA
+17b(H)-bishomohopane,NA,C32H56,liq,RH98,NA,2011-04-27,CGL,cal,45352,-172724,187,174.45,540.7,27.93,0.467,647200,0,0,0,0,NA
+17b(H)-trishomohopane,NA,C33H58,liq,RH98,NA,2011-04-27,CGL,cal,46615,-178873,194.74,181.29,557.6,30.16,0.4803,705200,0,0,0,0,NA
+17b(H)-tetrakishomohopane,NA,C34H60,liq,RH98,NA,2011-04-27,CGL,cal,47880,-185023,202.48,188.48,574.5,33.27,0.4919,760200,0,0,0,0,NA
+17b(H)-pentakishomohopane,NA,C35H62,liq,RH98,NA,2011-04-27,CGL,cal,49142,-191173,210.22,195.73,591.5,36.27,0.5039,820200,0,0,0,0,NA
+17b(H)-hexakishomohopane,NA,C36H64,liq,RH98,NA,2011-04-27,CGL,cal,50408,-197322,217.96,202.74,608.4,39.37,0.5149,876200,0,0,0,0,NA
+17b(H)-heptakishomohopane,NA,C37H66,liq,RH98,NA,2011-04-27,CGL,cal,51670,-203472,225.7,210.07,625.4,42.47,0.5269,934200,0,0,0,0,NA
+17b(H)-octakishomohopane,NA,C38H68,liq,RH98,NA,2011-04-27,CGL,cal,52936,-209621,233.44,217.4,642.5,45.57,0.5389,992200,0,0,0,0,NA
+17b(H)-nonakishomohopane,NA,C39H70,liq,RH98,NA,2011-04-27,CGL,cal,54198,-215771,241.18,224.5,659.5,48.55,0.5504,1053200,0,0,0,0,NA
+17b(H)-decakishomohopane,NA,C40H72,liq,RH98,NA,2011-04-27,CGL,cal,55463,-221921,248.92,231.57,676.5,51.57,0.5619,1108200,0,0,0,0,NA
+"5a(H),14a(H)-androstane",NA,C19H32,liq,RH98,NA,2011-04-27,CGL,cal,32318,-93343,104.33,98.46,321.5,1.32,0.3034,594200,0,0,0,0,NA
+"5a(H),14a(H)-pregnane",NA,C21H36,liq,RH98,NA,2011-04-27,CGL,cal,34165,-105682,121.96,112.85,359,12.42,0.3164,542200,0,0,0,0,NA
+"20-methyl-5a(H),14a(H)-pregnane",NA,C22H38,liq,RH98,NA,2011-04-27,CGL,cal,34549,-113092,128.42,117.46,380.2,20.93,0.3088,396400,0,0,0,0,NA
+"20-ethyl-5a(H),14a(H)-pregnane",NA,C23H40,liq,RH98,NA,2011-04-27,CGL,cal,36338,-118721,136.15,124.22,397,21.34,0.3279,454400,0,0,0,0,NA
+"5a(H),14a(H)-cholane",NA,C24H42,liq,RH98,NA,2011-04-27,CGL,cal,37600,-124871,143.89,131.33,413.9,22.7,0.345,512400,0,0,0,0,NA
+"24-methyl-5a(H),14a(H)-cholane",NA,C25H44,liq,RH98,NA,2011-04-27,CGL,cal,38866,-131020,151.63,138.17,430.8,24.93,0.3583,570400,0,0,0,0,NA
+"24-nor-5a(H),14a(H)-cholestane",NA,C26H46,liq,RH98,NA,2011-04-27,CGL,cal,40128,-137170,159.37,145.36,447.7,28.04,0.3699,625400,0,0,0,0,NA
+"5a(H),14a(H)-cholestane",NA,C27H48,liq,RH98,NA,2011-04-27,CGL,cal,41038,-144059,165.82,149.53,468.8,33.85,0.3698,482600,0,0,0,0,NA
+"24-methyl-5a(H),14a(H)-cholestane",NA,C28H50,liq,RH98,NA,2011-04-27,CGL,cal,41945,-150949,172.27,154.05,489.9,40.54,0.368,336800,0,0,0,0,NA
+"23,24-dimethyl-5a(H),14a(H)-cholestane",NA,C29H52,liq,RH98,NA,2011-04-27,CGL,cal,42856,-157838,178.72,158.3,511,48.1,0.3624,191000,0,0,0,0,NA
+"24-ethyl-5a(H),14a(H)-cholestane",NA,C29H52,liq,RH98,NA,2011-04-27,CGL,cal,43727,-156579,180.02,161.43,506.9,42.71,0.3825,415500,0,0,0,0,NA
+"24-propyl-5a(H),14a(H)-cholestane",NA,C30H54,liq,RH98,NA,2011-04-27,CGL,cal,44989,-162729,187.76,168.81,523.9,44.88,0.397,494200,0,0,0,0,NA
+"5b(H),14a(H)-androstane",NA,C19H32,liq,RH98,NA,2011-04-27,CGL,cal,34265,-91423,104.24,99.14,321.5,0.93,0.3054,635600,0,0,0,0,NA
+"5b(H),14a(H)-pregnane",NA,C21H36,liq,RH98,NA,2011-04-27,CGL,cal,36112,-103762,121.87,113.53,359,12.03,0.3184,583600,0,0,0,0,NA
+"20-methyl-5b(H),14a(H)-pregnane",NA,C22H38,liq,RH98,NA,2011-04-27,CGL,cal,36496,-111172,128.33,118.13,380.2,20.54,0.3108,437800,0,0,0,0,NA
+"20-ethyl-5b(H),14a(H)-pregnane",NA,C23H40,liq,RH98,NA,2011-04-27,CGL,cal,38285,-116801,136.06,124.89,397,20.95,0.3299,495800,0,0,0,0,NA
+"5b(H),14a(H)-cholane",NA,C24H42,liq,RH98,NA,2011-04-27,CGL,cal,39547,-122951,143.8,132,413.9,22.31,0.347,553800,0,0,0,0,NA
+"24-methyl-5b(H),14a(H)-cholane",NA,C25H44,liq,RH98,NA,2011-04-27,CGL,cal,40813,-129100,151.54,138.85,430.8,24.54,0.3603,611800,0,0,0,0,NA
+"24-nor-5b(H),14a(H)-cholestane",NA,C26H46,liq,RH98,NA,2011-04-27,CGL,cal,42075,-135250,159.28,146.03,447.7,27.65,0.3719,666800,0,0,0,0,NA
+"5b(H),14a(H)-cholestane",NA,C27H48,liq,RH98,NA,2011-04-27,CGL,cal,42985,-142139,165.73,150.21,468.8,33.46,0.3718,524000,0,0,0,0,NA
+"24-methyl-5b(H),14a(H)-cholestane",NA,C28H50,liq,RH98,NA,2011-04-27,CGL,cal,43892,-149029,172.18,154.72,489.9,40.15,0.37,378200,0,0,0,0,NA
+"23,24-dimethyl-5b(H),14a(H)-cholestane",NA,C29H52,liq,RH98,NA,2011-04-27,CGL,cal,44803,-155918,178.63,158.97,511,47.71,0.3644,232400,0,0,0,0,NA
+"24-ethyl-5b(H),14a(H)-cholestane",NA,C29H52,liq,RH98,NA,2011-04-27,CGL,cal,45674,-154659,179.93,162.1,506.9,42.32,0.3845,456900,0,0,0,0,NA
+"24-propyl-5b(H),14a(H)-cholestane",NA,C30H54,liq,RH98,NA,2011-04-27,CGL,cal,46936,-160809,187.67,169.48,523.9,44.49,0.399,535600,0,0,0,0,NA
+"5a(H),14b(H)-androstane",NA,C19H32,liq,RH98,NA,2011-04-27,CGL,cal,31853,-93313,105.99,99.47,321.5,3.4,0.3022,530900,0,0,0,0,NA
+"5a(H),14b(H)-pregnane",NA,C21H36,liq,RH98,NA,2011-04-27,CGL,cal,33700,-105652,123.62,113.86,359,14.5,0.3152,478900,0,0,0,0,NA
+"20-methyl-5a(H),14b(H)-pregnane",NA,C22H38,liq,RH98,NA,2011-04-27,CGL,cal,34084,-113062,130.08,118.47,380.2,23.01,0.3076,333100,0,0,0,0,NA
+"20-ethyl-5a(H),14b(H)-pregnane",NA,C23H40,liq,RH98,NA,2011-04-27,CGL,cal,35873,-118691,137.81,125.23,392,23.42,0.3267,391100,0,0,0,0,NA
+"5a(H),14b(H)-cholane",NA,C24H42,liq,RH98,NA,2011-04-27,CGL,cal,37135,-124841,145.55,132.34,413.9,24.78,0.3438,449100,0,0,0,0,NA
+"24-methyl-5a(H),14b(H)-cholane",NA,C25H44,liq,RH98,NA,2011-04-27,CGL,cal,38401,-130990,153.29,139.18,430.8,27.01,0.3571,507100,0,0,0,0,NA
+"24-nor-5a(H),14b(H)-cholestane",NA,C26H46,liq,RH98,NA,2011-04-27,CGL,cal,39663,-137140,161.03,146.37,447.7,30.12,0.3687,562100,0,0,0,0,NA
+"5a(H),14b(H)-cholestane",NA,C27H48,liq,RH98,NA,2011-04-27,CGL,cal,40574,-144029,167.48,150.54,468.8,35.93,0.3686,419300,0,0,0,0,NA
+"24-methyl-5a(H),14b(H)-cholestane",NA,C28H50,liq,RH98,NA,2011-04-27,CGL,cal,41480,-150919,173.93,155.06,489.9,42.62,0.3668,273500,0,0,0,0,NA
+"23,24-dimethyl-5a(H),14b(H)-cholestane",NA,C29H52,liq,RH98,NA,2011-04-27,CGL,cal,42391,-157808,180.38,159.31,511,50.18,0.3612,127700,0,0,0,0,NA
+"24-ethyl-5a(H),14b(H)-cholestane",NA,C29H52,liq,RH98,NA,2011-04-27,CGL,cal,43262,-156549,181.68,162.44,506.9,44.79,0.3813,352200,0,0,0,0,NA
+"24-propyl-5a(H),14b(H)-cholestane",NA,C30H54,liq,RH98,NA,2011-04-27,CGL,cal,44524,-162699,189.42,169.82,523.9,46.96,0.3958,430900,0,0,0,0,NA
+"5b(H),14b(H)-androstane",NA,C19H32,liq,RH98,NA,2011-04-27,CGL,cal,33800,-91393,105.9,100.15,321.5,3.01,0.3042,572300,0,0,0,0,NA
+"5b(H),14b(H)-pregnane",NA,C21H36,liq,RH98,NA,2011-04-27,CGL,cal,35647,-103732,123.53,114.54,359,14.11,0.3172,520300,0,0,0,0,NA
+"20-methyl-5b(H),14b(H)-pregnane",NA,C22H38,liq,RH98,NA,2011-04-27,CGL,cal,36031,-111142,129.99,119.14,380.2,22.62,0.3096,374500,0,0,0,0,NA
+"20-ethyl-5b(H),14b(H)-pregnane",NA,C23H40,liq,RH98,NA,2011-04-27,CGL,cal,37820,-116771,137.72,125.9,397,23.03,0.3287,432500,0,0,0,0,NA
+"5b(H),14b(H)-cholane",NA,C24H42,liq,RH98,NA,2011-04-27,CGL,cal,39082,-122921,145.46,133.01,413.9,24.39,0.3458,490500,0,0,0,0,NA
+"24-methyl-5b(H),14b(H)-cholane",NA,C25H44,liq,RH98,NA,2011-04-27,CGL,cal,40348,-129070,153.2,139.86,430.8,26.62,0.3591,548500,0,0,0,0,NA
+"24-nor-5b(H),14b(H)-cholestane",NA,C26H46,liq,RH98,NA,2011-04-27,CGL,cal,41610,-135220,160.94,147.04,447.7,29.73,0.3707,603500,0,0,0,0,NA
+"5b(H),14b(H)-cholestane",NA,C27H48,liq,RH98,NA,2011-04-27,CGL,cal,42520,-142109,167.39,151.22,468.8,35.54,0.3706,460700,0,0,0,0,NA
+"24-methyl-5b(H),14b(H)-cholestane",NA,C28H50,liq,RH98,NA,2011-04-27,CGL,cal,43427,-148999,173.84,155.73,489.9,42.23,0.3688,314900,0,0,0,0,NA
+"23,24-dimethyl-5b(H),14b(H)-cholestane",NA,C29H52,liq,RH98,NA,2011-04-27,CGL,cal,44338,-155888,180.29,159.98,511,49.79,0.3632,169100,0,0,0,0,NA
+"24-ethyl-5b(H),14b(H)-cholestane",NA,C29H52,liq,RH98,NA,2011-04-27,CGL,cal,45209,-154629,181.59,163.11,506.9,44.4,0.3833,393600,0,0,0,0,NA
+"24-propyl-5b(H),14b(H)-cholestane",NA,C30H54,liq,RH98,NA,2011-04-27,CGL,cal,46471,-160779,189.33,170.49,523.9,46.57,0.3978,472300,0,0,0,0,NA
+biphenyl,NA,C12H10,liq,RH98,NA,2011-04-27,CGL,cal,61115,27988,61.52,59.93,149.2,29.28,0.1028,0,0,0,0,0,NA
+2-methylbiphenyl,NA,C13H12,liq,RH98,NA,2011-04-27,CGL,cal,66001,25137,68.17,64.86,166.2,28.8,0.1248,-102200,0,0,0,0,NA
+3-methylbiphenyl,NA,C13H12,liq,RH98,NA,2011-04-27,CGL,cal,58603,19158,72.93,64.96,166.2,33.07,0.1108,-102200,0,0,0,0,NA
+"2,3-dimethylbiphenyl",NA,C14H14,liq,RH98,NA,2011-04-27,CGL,cal,64269,17084,79.58,72.2,183.9,30.5,0.1406,-19200,0,0,0,0,NA
+"2,4-dimethylbiphenyl",NA,C14H14,liq,RH98,NA,2011-04-27,CGL,cal,63492,16307,79.58,69.88,183.2,32.59,0.1328,-204400,0,0,0,0,NA
+"2,6-dimethylbiphenyl",NA,C14H14,liq,RH98,NA,2011-04-27,CGL,cal,70890,22286,74.82,69.79,183.2,28.32,0.1468,-204400,0,0,0,0,NA
+"3,4-dimethylbiphenyl",NA,C14H14,liq,RH98,NA,2011-04-27,CGL,cal,56871,11105,84.34,72.3,183.9,34.77,0.1266,-19200,0,0,0,0,NA
+"3,5-dimethylbiphenyl",NA,C14H14,liq,RH98,NA,2011-04-27,CGL,cal,56094,10328,84.34,69.98,183.2,36.86,0.1188,-204400,0,0,0,0,NA
+naphthalene,NA,C10H8,liq,RH98,NA,2011-04-27,CGL,cal,48671,22830,51.98,46.85,125,19.12,0.093,0,0,0,0,0,NA
+1-methylnaphthalene,NA,C11H10,liq,RH98,NA,2011-04-27,CGL,cal,46334,13430,60.9,53.74,139.9,23.92,0.1,0,0,0,0,0,NA
+2-methylnaphthalene,NA,C11H10,liq,RH98,NA,2011-04-27,CGL,cal,46436,13231,59.89,53.3,142,22.02,0.1049,0,0,0,0,0,NA
+"1,2-dimethylnaphthalene",NA,C12H12,liq,RH98,NA,2011-04-27,CGL,cal,44873,4608,68.81,62.5,157.6,24.73,0.1197,185200,0,0,0,0,NA
+"1,3-dimethylnaphthalene",NA,C12H12,liq,RH98,NA,2011-04-27,CGL,cal,44096,3831,68.81,60.18,156.9,26.82,0.1119,0,0,0,0,0,NA
+"1,4-dimethylnaphthalene",NA,C12H12,liq,RH98,NA,2011-04-27,CGL,cal,43994,4030,69.82,60.62,154.8,28.72,0.107,0,0,0,0,0,NA
+"1,8-dimethylnaphthalene",NA,C12H12,liq,RH98,NA,2011-04-27,CGL,cal,51392,10009,65.06,60.53,154.8,24.45,0.121,0,0,0,0,0,NA
+"2,3-dimethylnaphthalene",NA,C12H12,liq,RH98,NA,2011-04-27,CGL,cal,44975,4409,67.8,62.06,159.7,22.83,0.1246,185200,0,0,0,0,NA
+"2,6-dimethylnaphthalene",NA,C12H12,liq,RH98,NA,2011-04-27,CGL,cal,44198,3632,67.8,59.74,159,24.92,0.1168,0,0,0,0,0,NA
+"1,2,4-trimethylnaphthalene",NA,C13H14,liq,RH98,NA,2011-04-27,CGL,cal,42536,-4792,77.73,69.39,172.5,29.53,0.1267,185200,0,0,0,0,NA
+"1,2,6-trimethylnaphthalene",NA,C13H14,liq,RH98,NA,2011-04-27,CGL,cal,42638,-4991,76.72,68.95,174.6,27.63,0.1316,185200,0,0,0,0,NA
+"1,3,5-trimethylnaphthalene",NA,C13H14,liq,RH98,NA,2011-04-27,CGL,cal,41759,-5569,77.73,67.07,171.8,31.62,0.1189,0,0,0,0,0,NA
+"1,3,6-trimethylnaphthalene",NA,C13H14,liq,RH98,NA,2011-04-27,CGL,cal,41861,-5768,76.72,66.63,173.9,29.72,0.1238,0,0,0,0,0,NA
+"2,3,6-trimethylnaphthalene",NA,C13H14,liq,RH98,NA,2011-04-27,CGL,cal,42741,-5190,75.71,68.51,176.7,25.73,0.1365,185200,0,0,0,0,NA
+phenanthrene,NA,C14H10,liq,RH98,NA,2011-04-27,CGL,cal,66461,32236,60.58,63.15,158.2,31.18,0.1118,-121400,0,0,0,0,NA
+1-methylphenanthrene,NA,C15H12,liq,RH98,NA,2011-04-27,CGL,cal,64124,22836,69.5,70.03,173.1,35.98,0.1188,-121400,0,0,0,0,NA
+2-methylphenanthrene,NA,C15H12,liq,RH98,NA,2011-04-27,CGL,cal,64226,22637,68.49,69.6,175.2,34.08,0.1237,-121400,0,0,0,0,NA
+4-methylphenanthrene,NA,C15H12,liq,RH98,NA,2011-04-27,CGL,cal,71552,28815,64.74,69.94,173.1,31.71,0.1328,-121400,0,0,0,0,NA
+"1,3-dimethylphenanthrene",NA,C16H14,liq,RH98,NA,2011-04-27,CGL,cal,61886,13237,77.41,76.48,190.1,38.88,0.1307,-121400,0,0,0,0,NA
+"1,8-dimethylphenanthrene",NA,C16H14,liq,RH98,NA,2011-04-27,CGL,cal,61784,13436,78.42,76.92,188,40.78,0.1258,-121400,0,0,0,0,NA
+"2,3-dimethylphenanthrene",NA,C16H14,liq,RH98,NA,2011-04-27,CGL,cal,62765,13815,76.4,78.36,192.9,34.89,0.1434,63800,0,0,0,0,NA
+"2,5-dimethylphenanthrene",NA,C16H14,liq,RH98,NA,2011-04-27,CGL,cal,69284,19216,72.65,76.39,190.1,34.61,0.1447,-121400,0,0,0,0,NA
+"2,6-dimethylphenanthrene",NA,C16H14,liq,RH98,NA,2011-04-27,CGL,cal,61988,13038,76.4,76.04,192.2,36.98,0.1356,-121400,0,0,0,0,NA
+"4,9-dimethylphenanthrene",NA,C16H14,liq,RH98,NA,2011-04-27,CGL,cal,69182,19415,73.66,76.83,188,36.51,0.1398,-121400,0,0,0,0,NA
+anthracene,NA,C14H10,liq,RH98,NA,2011-04-27,CGL,cal,70871,36360,59.62,65.35,160.4,32.08,0.1116,0,0,0,0,0,NA
+1-methylanthracene,NA,C15H12,liq,RH98,NA,2011-04-27,CGL,cal,68534,26960,68.54,72.24,175.3,36.88,0.1186,0,0,0,0,0,NA
+2-methylanthracene,NA,C15H12,liq,RH98,NA,2011-04-27,CGL,cal,68636,26761,67.53,71.8,177.4,34.98,0.1235,0,0,0,0,0,NA
+pyrene,NA,C16H10,liq,RH98,NA,2011-04-27,CGL,cal,68253,33536,61.68,66.35,171.6,26.1,0.135,0,0,0,0,0,NA
+1-methylpyrene,NA,C17H12,liq,RH98,NA,2011-04-27,CGL,cal,65913,24136,70.6,73.24,186.5,30.9,0.142,0,0,0,0,0,NA
+2-methylpyrene,NA,C17H12,liq,RH98,NA,2011-04-27,CGL,cal,66015,23937,69.59,72.8,188.6,29,0.1469,0,0,0,0,0,NA
+chrysene,NA,C18H12,liq,RH98,NA,2011-04-27,CGL,cal,84251,41642,69.18,79.45,191.4,43.24,0.1306,-242800,0,0,0,0,NA
+1-methylchrysene,NA,C19H14,liq,RH98,NA,2011-04-27,CGL,cal,81914,32242,78.1,86.33,206.3,48.04,0.1376,-242800,0,0,0,0,NA
+2-methylchrysene,NA,C19H14,liq,RH98,NA,2011-04-27,CGL,cal,82016,32043,77.09,85.9,208.4,46.14,0.1425,-242800,0,0,0,0,NA
+4-methylchrysene,NA,C19H14,liq,RH98,NA,2011-04-27,CGL,cal,89312,38221,73.34,86.24,206.3,43.77,0.1516,-242800,0,0,0,0,NA
+"carbon disulfide",NA,CS2,liq,Ric01,NA,2006-09-01,CGL,cal,15583,21370,36.1,18.07,60.7,17.77,0.001,0,0,0,0,0,1000
+2-propanethiol,NA,C3H8S,liq,Ric01,NA,2006-09-01,CGL,cal,-1290,-25237,56.39,34.75,94.2,14.94,0.0579,226300,0,0,0,0,1000
+2-butanethiol,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,496,-30865,64.13,40.94,109.3,17.34,0.0687,277000,0,0,0,0,1000
+2-methyl-1-propanethiol,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,-65,-31324,64.47,41.09,108.8,17.08,0.0702,274100,0,0,0,0,1000
+2-methyl-2-propanethiol,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,-544,-33282,59.51,41.85,113.5,25.25,0.0535,57900,0,0,0,0,1000
+2-methyl-1-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1720,-36953,72.21,45.75,123.8,23.83,0.0681,144200,0,0,0,0,1000
+2-methyl-2-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1770,-38382,67.25,47.36,126.9,18.4,0.0847,329300,0,0,0,0,1000
+3-methyl-1-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1199,-37474,72.21,47.95,125.3,19.12,0.0861,280900,0,0,0,0,1000
+3-methyl-2-butanethiol,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,879,-38277,70.59,47.57,124.7,17.93,0.0868,334400,0,0,0,0,1000
+"2,2-dimethyl-1-propanethiol",NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,1003,-39369,66.51,45.79,126.3,19.12,0.0818,202800,0,0,0,0,1000
+2-methyl-2-pentanethiol,NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3033,-44532,74.99,54.28,143.8,20.47,0.098,408000,0,0,0,0,1000
+"2,3-dimethyl-2-butanethiol",NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3602,-44345,73.71,52.19,140.8,20.78,0.0962,242800,0,0,0,0,1000
+cyclopentanethiol,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL,cal,11276,-21311,61.39,39.49,107.5,9.62,0.0875,336200,0,0,0,0,1000
+cyclohexanethiol,NA,C6H12S,liq,Ric01,NA,2006-09-01,CGL,cal,8711,-33475,61.8,46.04,123.1,14.05,0.0947,334200,0,0,0,0,1000
+benzenethiol,NA,C6H6S,liq,Ric01,NA,2006-09-01,CGL,cal,32099,15301,53.25,41.41,102.7,21.68,0.0578,222400,0,0,0,0,1000
+phenylmethanethiol,NA,C7H8S,liq,Ric01,NA,2006-09-01,CGL,cal,32939,8727,60.99,48.21,118.1,23.04,0.0739,278800,0,0,0,0,1000
+2-thiapropane,NA,C2H6S,liq,Ric01,NA,2006-09-01,CGL,cal,1411,-15631,46.94,28.06,74.2,13.1,0.043,190000,0,0,0,0,1000
+2-thiabutane,NA,C3H8S,liq,Ric01,NA,2006-09-01,CGL_Ttr,cal,1808,-22029,56.76,34.49,90.9,15.2,0.0559,233000,0,0,0,0,339.8
+2-thiapentane,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,3070,-28179,64.5,40.99,107.5,17.2,0.0694,275000,0,0,0,0,1000
+2-thiahexane,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,4336,-34328,72.24,47.61,124.2,19.1,0.0836,319000,0,0,0,0,1000
+2-thiaheptane,NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,5598,-40478,79.98,53.83,140.8,20.5,0.0981,363000,0,0,0,0,1000
+2-thiaoctane,NA,C7H16S,liq,Ric01,NA,2006-09-01,CGL,cal,6863,-46628,87.72,60.79,157.5,22.3,0.1138,405000,0,0,0,0,1000
+2-thianonane,NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,8126,-52777,95.46,67.97,174.2,24.8,0.1278,450600,0,0,0,0,1000
+2-thiadecane,NA,C9H20S,liq,Ric01,NA,2006-09-01,CGL,cal,9391,-58927,103.2,75.17,190.8,28.23,0.1375,529300,0,0,0,0,1000
+2-thiaundecane,NA,C10H22S,liq,Ric01,NA,2006-09-01,CGL,cal,10657,-65076,110.93,82.46,207.5,31.88,0.1467,608000,0,0,0,0,1000
+3-thiapentane,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,2202,-28427,66.58,40.99,108,17.2,0.0694,275000,0,0,0,0,1000
+3-thiahexane,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,3467,-34577,74.32,47.61,124.9,19.1,0.0836,319000,0,0,0,0,1000
+4-thiaheptane,NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,4729,-40727,82.06,53.83,141.8,20.5,0.0981,363000,0,0,0,0,1000
+4-thiaoctane,NA,C7H16S,liq,Ric01,NA,2006-09-01,CGL,cal,5995,-46876,89.8,60.79,158.7,22.3,0.1138,405000,0,0,0,0,1000
+5-thianonane,NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,7257,-53026,97.54,67.97,175.7,24.8,0.1278,450600,0,0,0,0,1000
+5-thiadecane,NA,C9H20S,liq,Ric01,NA,2006-09-01,CGL,cal,8523,-59175,105.28,75.17,192.6,28.23,0.1375,529300,0,0,0,0,1000
+6-thiaundecane,NA,C10H22S,liq,Ric01,NA,2006-09-01,CGL,cal,9785,-65325,113.02,82.46,209.5,31.88,0.1467,608000,0,0,0,0,1000
+3-methyl-2-thiabutane,NA,C4H10S,liq,Ric01,NA,2006-09-01,CGL,cal,2230,-29503,62.88,41.2,109.3,15.84,0.0736,304100,0,0,0,0,1000
+"3,3-dimethyl-2-thiabutane",NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,2976,-37548,66,47.8,127,18.81,0.0866,281700,0,0,0,0,1000
+2-methyl-3-thiapentane,NA,C5H12S,liq,Ric01,NA,2006-09-01,CGL,cal,2626,-35901,72.7,48.25,127.1,17.17,0.0902,372100,0,0,0,0,1000
+"2,4-dimethyl-3-thiapentane",NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3048,-43375,78.82,55.53,145.9,27.81,0.0863,176500,0,0,0,0,1000
+"2,2-dimethyl-3-thiapentane",NA,C6H14S,liq,Ric01,NA,2006-09-01,CGL,cal,3372,-43946,75.82,54.72,144.9,20.88,0.0999,360400,0,0,0,0,1000
+"2,6-dimethyl-4-thiaheptane",NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,5497,-55550,94.98,64.21,178,24.92,0.122,259400,0,0,0,0,1000
+"2,2,4,4-tetramethyl-3-thiapentane",NA,C8H18S,liq,Ric01,NA,2006-09-01,CGL,cal,9918,-54087,85.06,67.54,174.9,24.52,0.1302,373400,0,0,0,0,1000
+"2,8-dimethyl-5-thianonane",NA,C10H22S,liq,Ric01,NA,2006-09-01,CGL,cal,8025,-67849,110.46,77.06,209.5,28.22,0.1507,347400,0,0,0,0,1000
+thiacyclopropane,NA,C2H4S,liq,Ric01,NA,2006-09-01,CGL,cal,22557,12411,38.84,20.09,59.7,3.53,0.0465,240000,0,0,0,0,1000
+thiacyclobutane,NA,C3H6S,liq,Ric01,NA,2006-09-01,CGL,cal,24418,6304,44.72,27.05,73.1,7.43,0.0575,220000,0,0,0,0,1000
+thiacyclopentane,NA,C4H8S,liq,Ric01,NA,2006-09-01,CGL,cal,9213,-17147,49.67,33.55,88.7,11.33,0.0685,160000,0,0,0,0,1000
+thiacyclohexane,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL,cal,10051,-25288,52.16,39.05,104.2,15.23,0.0795,10000,0,0,0,0,1000
+thiacycloheptane,NA,C6H12S,liq,Ric01,NA,2006-09-01,CGL,cal,15385,-26953,61.29,42.51,118.7,19.13,0.0905,-320000,0,0,0,0,1000
+2-methylthiacyclopentane,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL_Ttr,cal,8355,-25054,58.63,41.07,107.5,15.25,0.0811,145600,0,0,0,0,405.63
+3-methylthiacyclopentane,NA,C5H10S,liq,Ric01,NA,2006-09-01,CGL,cal,9417,-24300,57.6,41.06,106.6,13.22,0.0857,203200,0,0,0,0,1000
+cyclopentyl-1-thiaethane,NA,C6H12S,liq,Ric01,NA,2006-09-01,CGL,cal,13669,-26599,68.23,46.12,123.9,12.77,0.0995,327400,0,0,0,0,1000
+"diphenyl sulfide",NA,C12H10S,liq,Ric01,NA,2006-09-01,CGL,cal,69362,37502,73.43,65.43,168.3,29.72,0.1138,157900,0,0,0,0,1000
+phenyl-1-thiaethane,NA,C7H8S,liq,Ric01,NA,2006-09-01,CGL,cal,34735,10332,60.35,49.21,117.9,21.28,0.0809,339000,0,0,0,0,1000
+"2,3-dithiabutane",NA,C2H6S2,liq,Ric01,NA,2006-09-01,CGL,cal,1163,-15894,54.56,35.02,89.5,23.9,0.032,140000,0,0,0,0,1000
+"2,3-dithiapentane",NA,C3H8S2,liq,Ric01,NA,2006-09-01,CGL,cal,1557,-22292,64.38,42.05,106.4,26.2,0.0468,169000,0,0,0,0,1000
+"3,4-dithiahexane",NA,C4H10S2,liq,Ric01,NA,2006-09-01,CGL,cal,1954,-28690,74.2,48.87,123.3,28.5,0.0605,207000,0,0,0,0,1000
+"3,4-dithiaheptane",NA,C5H12S2,liq,Ric01,NA,2006-09-01,CGL,cal,3216,-34840,81.94,55.66,140.3,30.9,0.0733,258000,0,0,0,0,1000
+"4,5-dithiaoctane",NA,C6H14S2,liq,Ric01,NA,2006-09-01,CGL,cal,4482,-40989,89.68,62.72,157.2,33.3,0.0866,320000,0,0,0,0,1000
+"4,5-dithianonane",NA,C7H16S2,liq,Ric01,NA,2006-09-01,CGL,cal,5744,-47139,97.42,69.83,174.1,35.9,0.0988,398000,0,0,0,0,1000
+"5,6-dithiadecane",NA,C8H18S2,liq,Ric01,NA,2006-09-01,CGL,cal,7009,-53289,105.16,74.56,191,38.6,0.1092,480000,0,0,0,0,1000
+"5,6-dithiaundecane",NA,C9H20S2,liq,Ric01,NA,2006-09-01,CGL,cal,8272,-59438,112.9,83.84,208,42.25,0.1184,558700,0,0,0,0,1000
+"6,7-dithiadodecane",NA,C10H22S2,liq,Ric01,NA,2006-09-01,CGL,cal,9537,-65588,120.64,91.22,224.9,45.98,0.1277,637400,0,0,0,0,1000
+thiophene,NA,C4H4S,liq,Ric01,NA,2006-09-01,CGL_Ttr,cal,28664,19029,43.3,29.61,79.5,12.78,0.0514,133800,0,0,0,0,357.31
+2-methylthiophene,NA,C5H6S,liq,Ric01,NA,2006-09-01,CGL,cal,27443,10747,52.22,35.79,96.8,16.27,0.0593,163600,0,0,0,0,1000
+3-methylthiophene,NA,C5H6S,liq,Ric01,NA,2006-09-01,CGL,cal,27086,10381,52.19,36,96.6,15.22,0.0623,196000,0,0,0,0,1000
+"2,5-dimethylthiophene",NA,C6H8S,liq,Ric01,NA,2006-09-01,CGL,cal,27013,2465,58.49,42.61,114.5,16.74,0.0747,321000,0,0,0,0,1000
+2-isopropylthiophene,NA,C7H10S,liq,Ric01,NA,2006-09-01,CGL,cal,29078,-2830,66.41,47.4,131,20.13,0.0856,155800,0,0,0,0,1000
+benzo[b]thiophene,NA,C8H6S,liq,Ric01,NA,2006-09-01,CGL,cal,45324,27180,51.48,44.91,116,25.45,0.0688,-93400,0,0,0,0,1000
+"dibenzo[b,d]thiophene",NA,C12H8S,liq,Ric01,NA,2006-09-01,CGL,cal,59558,33155,60.5,59.07,152.5,40.85,0.0836,-596400,0,0,0,0,1000
+thianthrene,NA,C12H8S2,liq,Ric01,NA,2006-09-01,CGL,cal,77050,48539,61.09,68.41,163.5,39.19,0.098,0,0,0,0,0,1000
+1-butene,NA,C4H8,liq,Ric08,NA,2008-08-15,CGL,cal,17605,-4909,54.91,30.77,93.6,9.35,0.0675,115000,0,0,0,0,1000
+1-pentene,NA,C5H10,liq,Ric08,NA,2008-08-15,CGL,cal,18870,-11059,62.65,37.18,109.8,11.3,0.0813,146000,0,0,0,0,1000
+1-hexene,NA,C6H12,liq,Ric08,NA,2008-08-15,CGL,cal,20134,-17208,70.39,43.91,126,13.499,0.095,185000,0,0,0,0,1000
+1-heptene,NA,C7H14,liq,Ric08,NA,2008-08-15,CGL,cal,21398,-23358,78.13,50.78,142.2,15.5,0.109199,242100,0,0,0,0,1000
+1-octene,NA,C8H16,liq,Ric08,NA,2008-08-15,CGL,cal,22663,-29508,85.87,57.76,158.4,17.811,0.1219,320800,0,0,0,0,1000
+1-nonene,NA,C9H18,liq,Ric08,NA,2008-08-15,CGL,cal,23927,-35657,93.6,64.66,174.6,20.691,0.1324,399500,0,0,0,0,1000
+1-decene,NA,C10H20,liq,Ric08,NA,2008-08-15,CGL,cal,25189,-41807,101.35,71.61,190.7,23,0.145,478200,0,0,0,0,1000
+1-undecene,NA,C11H22,liq,Ric08,NA,2008-08-15,CGL,cal,26453,-47957,109.08,78.92,206.9,25.399,0.158499,556900,0,0,0,0,1000
+1-dodecene,NA,C12H24,liq,Ric08,NA,2008-08-15,CGL,cal,27717,-54106,116.82,86.03,223.1,27.6,0.172,635600,0,0,0,0,1000
+1-tridecene,NA,C13H26,liq,Ric08,NA,2008-08-15,CGL,cal,28982,-60256,124.56,93.5,239.3,29.799,0.186699,714300,0,0,0,0,1000
+1-tetradecene,NA,C14H28,liq,Ric08,NA,2008-08-15,CGL,cal,30246,-66405,132.3,100.88,255.5,32,0.201099,793000,0,0,0,0,1000
+1-pentadecene,NA,C15H30,liq,Ric08,NA,2008-08-15,CGL,cal,31511,-72555,140.04,108.3,271.7,34.001,0.2163,871700,0,0,0,0,1000
+1-hexadecene,NA,C16H32,liq,Ric08,NA,2008-08-15,CGL,cal,32775,-78705,147.78,116.06,287.9,35.901,0.233,950400,0,0,0,0,1000
+1-heptadecene,NA,C17H34,liq,Ric08,NA,2008-08-15,CGL,cal,34039,-84854,155.52,123.33,304.1,37.899,0.247701,1029100,0,0,0,0,1000
+1-octadecene,NA,C18H36,liq,Ric08,NA,2008-08-15,CGL,cal,35304,-91004,163.26,130.57,320.3,39.9,0.262299,1107800,0,0,0,0,1000
+1-nonadecene,NA,C19H38,liq,Ric08,NA,2008-08-15,CGL,cal,36568,-97153,170.99,138.41,336.5,42,0.278599,1186500,0,0,0,0,1000
+1-eicosene,NA,C20H40,liq,Ric08,NA,2008-08-15,CGL,cal,37832,-103303,178.73,145.79,352.6,44.171,0.2931,1265200,0,0,0,0,1000
+"methyl iodide",NA,CH3I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,3139.579,-3195.507,40.853,19.73,63.1,-40.966,0.14675,1506000,0,0,0,0,315.59
+"ethyl iodide",NA,C2H5I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,4403.681,-9345.124,48.592,25.982,80.2,-41.085,0.165153,1584700,0,0,0,0,345.6
+"n-propyl iodide",NA,C3H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,5668.021,-15494.742,56.331,32.419,97.3,-40.75,0.182648,1663400,0,0,0,0,375.7
+"n-butyl iodide",NA,C4H9I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,6932.122,-21644.359,64.07,39.046,114.4,-39.866,0.198948,1742100,0,0,0,0,403.7
+"n-pentyl iodide",NA,C5H11I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,8196.463,-27793.977,71.809,45.825,131.5,-38.384,0.213743,1820800,0,0,0,0,430.2
+"n-hexyl iodide",NA,C6H13I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,9460.564,-33943.595,79.548,52.761,148.6,-36.305,0.227055,1899500,0,0,0,0,454.5
+"n-heptyl iodide",NA,C7H15I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,10724.904,-40093.212,87.287,59.787,165.7,-33.676,0.238838,1978200,0,0,0,0,477.2
+"n-octyl iodide",NA,C8H17I,liq,RG11,NA,2012-01-07,CGL,cal,11989.006,-46242.83,95.026,66.867,182.8,-30.617,0.249355,2056900,0,0,0,0,NA
+"n-nonyl iodide",NA,C9H19I,liq,RG11,NA,2012-01-07,CGL,cal,13253.346,-52392.447,102.765,74.087,199.9,-27.175,0.259058,2135600,0,0,0,0,NA
+"n-decyl iodide",NA,C10H21I,liq,RG11,NA,2012-01-07,CGL,cal,14517.447,-58542.065,110.504,81.372,217,-23.518,0.26826,2214300,0,0,0,0,NA
+"isopropyl iodide",NA,C3H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,3646.75,-17900.096,55.043,30.502,102.6,-38.313,0.173877,1508900,0,0,0,0,362.6
+"isobutyl iodide",NA,C4H9I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,5881.214,-22904.159,63.37,37.588,118.2,-37.237,0.191467,1576900,0,0,0,0,394.2
+sec-butyliodide,NA,C4H9I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,6084.847,-22384.082,64.431,36.714,118.2,-32.792,0.176649,1496900,0,0,0,0,393.2
+tert-butyliodide,NA,C4H9I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,4245.22,-25908.222,58.781,38.078,113.9,-30.33,0.180139,1306800,0,0,0,0,373.2
+diiodomethane,NA,CH2I2,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,20658.939,16371.893,45.985,24.713,80.7,-80.497,0.246033,2830900,0,0,0,0,455
+"1,2-diiodoethane",NA,C2H4I2,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,14684.034,4067.878,57.361,31.164,97.9,-80.139,0.263528,2909600,0,0,0,0,473.2
+"1,3-diiodopropane",NA,C3H6I2,liq,RG11,NA,2012-01-07,CGL,cal,15946.941,-2081.74,65.105,37.792,115.1,-79.254,0.279828,2988300,0,0,0,0,NA
+"1,4-diiodobutane",NA,C4H8I2,liq,RG11,NA,2012-01-07,CGL,cal,17209.847,-8231.358,72.849,44.57,132.3,-77.772,0.294622,3067000,0,0,0,0,NA
+iodobenzene,NA,C6H5I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,41252.868,27700.765,54.739,37.765,112.1,15.562,0.059034,409000,0,0,0,0,461.5
+"1,2-diiodobenzene",NA,C6H4I2,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,53751.195,44694.073,68.078,45.282,135.5,24.171,0.046702,639000,0,0,0,0,559
+"1,3-diiodobenzene",NA,C6H4I2,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,51089.866,42173.04,68.549,42.968,134.8,26.262,0.03891,453800,0,0,0,0,558
+"1,4-diiodobenzene",NA,C6H4I2,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,52375.478,43743.069,69.503,42.968,134.8,26.262,0.03891,453800,0,0,0,0,558
+2-iodotoluene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,38561.663,18690.249,66.15,45.11,129.8,17.263,0.074833,492000,0,0,0,0,484.7
+3-iodotoluene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,38776.769,18905.354,66.15,42.792,129.1,19.352,0.067041,306800,0,0,0,0,486.2
+4-iootoluene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,35980.402,16108.987,66.15,42.792,129.1,19.352,0.067041,306800,0,0,0,0,487.7
+iodomethylbenzene,NA,C7H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,35671.128,13800.191,59.443,45.533,123.2,-25.433,0.183126,1454800,0,0,0,0,513
+1-iodonaphthalene,NA,C10H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,60240.918,38599.426,64.328,53.066,146.5,28.721,0.075382,166200,0,0,0,0,575
+2-iodonaphthalene,NA,C10H7I,liq,RG11,NA,2012-01-07,CGL_Ttr,cal,59973.47,38157.266,63.743,52.058,147.7,29.821,0.072897,44800,0,0,0,0,581
+methyl-2-iodobenzoate,NA,C8H7IO2,liq,RG11,NA,2012-01-07,CGL,cal,-26870.459,-58102.294,78.451,59.051,147.6,34.823,0.070841,276100,0,0,0,0,NA