From 25f6937e20f0fa465176620b8b66e8bde1093438 Mon Sep 17 00:00:00 2001 From: Jeffrey Dick Date: Wed, 15 Nov 2023 13:18:19 +0000 Subject: [PATCH] Fix up OBIGT and FAQ for T limit of Cp equations git-svn-id: svn://scm.r-forge.r-project.org/svnroot/chnosz/pkg/CHNOSZ@812 edb9625f-4e0d-4859-8d74-9fd3b1da38cb --- DESCRIPTION | 2 +- R/subcrt.R | 1 - inst/NEWS.Rd | 2 +- inst/extdata/OBIGT/AD.csv | 6 +- inst/extdata/OBIGT/inorganic_gas.csv | 36 +-- inst/extdata/OBIGT/organic_cr.csv | 226 ++++++------- inst/extdata/OBIGT/organic_gas.csv | 456 +++++++++++++-------------- inst/extdata/OBIGT/organic_liq.csv | 242 +++++++------- inst/tinytest/test-subcrt.R | 24 +- vignettes/FAQ.Rmd | 22 +- vignettes/custom_data.Rmd | 10 +- 11 files changed, 521 insertions(+), 506 deletions(-) diff --git a/DESCRIPTION b/DESCRIPTION index 3dfae9e..9f5e0bc 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -1,6 +1,6 @@ Date: 2023-11-15 Package: CHNOSZ -Version: 2.0.0-31 +Version: 2.0.0-32 Title: Thermodynamic Calculations and Diagrams for Geochemistry Authors@R: c( person("Jeffrey", "Dick", , "j3ffdick@gmail.com", role = c("aut", "cre"), diff --git a/R/subcrt.R b/R/subcrt.R index eccbe1e..6c64acd 100644 --- a/R/subcrt.R +++ b/R/subcrt.R @@ -403,7 +403,6 @@ subcrt <- function(species, coeff = 1, state = NULL, property = c("logK", "G", " } else { message(paste0("subcrt: G is set to NA for ", myname, "(", mystate, ") above its stability limit of ", Ttr, " K (use exceed.Ttr = TRUE to output G)")) p.cgl[[ncgl[i]]]$G[T > Ttr] <- NA - print(p.cgl) } } else { message(paste0("subcrt: showing G for ", myname, "(", mystate, ") above its stability limit of ", Ttr, " K (use exceed.Ttr = FALSE to prevent this)")) diff --git a/inst/NEWS.Rd b/inst/NEWS.Rd index 946e08d..0b4eed7 100644 --- a/inst/NEWS.Rd +++ b/inst/NEWS.Rd @@ -15,7 +15,7 @@ \newcommand{\Cp}{\ifelse{latex}{\eqn{C_P}}{\ifelse{html}{\out{CP}}{Cp}}} \newcommand{\DG0}{\ifelse{latex}{\eqn{{\Delta}G^{\circ}}}{\ifelse{html}{\out{ΔG°}}{ΔG°}}} -\section{Changes in CHNOSZ version 2.0.0-31 (2023-11-15)}{ +\section{Changes in CHNOSZ version 2.0.0-32 (2023-11-15)}{ \itemize{ diff --git a/inst/extdata/OBIGT/AD.csv b/inst/extdata/OBIGT/AD.csv index cd56b5c..f45942e 100644 --- a/inst/extdata/OBIGT/AD.csv +++ b/inst/extdata/OBIGT/AD.csv @@ -20,6 +20,6 @@ SO2,NA,SO2,aq,AD03.2,NA,2019-02-21,AD,J,-71980,NA,38.7,NA,38.5,-14.5223,14.3512, B(OH)3,NA,B(OH)3,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,-4.2561,4.0194,-1.057,NA,NA,NA,NA,NA Si(OH)4,NA,Si(OH)4,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,0.9285,-0.9409,-1.8933,NA,NA,NA,NA,NA As(OH)3,NA,As(OH)3,aq,AP14,NA,2019-02-22,AD,J,NA,NA,NA,NA,NA,-9.903,7.6818,-1.23,NA,NA,NA,NA,NA -B(OH)3,NA,B(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-222523.9,NA,66.589,NA,0,46.7734,-9.7E-05,59320,-522.4665,0,0,0,1000 -Si(OH)4,NA,Si(OH)4,gas,AP14,NA,2019-02-22,CGL,cal,-296285.9,NA,82.784,NA,0,22.9685,0.0376434,-444070,0,-2.7782E-05,7.923E-09,3,1000 -As(OH)3,NA,As(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-143112.8,NA,73.599,NA,0,22.6338,-0.0163623,-372130,0,-1.0194E-05,2.7414E-09,3,1000 +B(OH)3,NA,B(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-222523.9,NA,66.589,NA,0,46.7734,-9.7E-05,59320,-522.4665,0,0,0,-1000 +Si(OH)4,NA,Si(OH)4,gas,AP14,NA,2019-02-22,CGL,cal,-296285.9,NA,82.784,NA,0,22.9685,0.0376434,-444070,0,-2.7782E-05,7.923E-09,3,-1000 +As(OH)3,NA,As(OH)3,gas,AP14,NA,2019-02-22,CGL,cal,-143112.8,NA,73.599,NA,0,22.6338,-0.0163623,-372130,0,-1.0194E-05,2.7414E-09,3,-1000 diff --git a/inst/extdata/OBIGT/inorganic_gas.csv b/inst/extdata/OBIGT/inorganic_gas.csv index 00b3890..79953cc 100644 --- a/inst/extdata/OBIGT/inorganic_gas.csv +++ b/inst/extdata/OBIGT/inorganic_gas.csv @@ -1,19 +1,19 @@ 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 -argon,Ar,Ar,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,37.008,NA,0,4.968,0,0,0,0,0,0,8000 -"carbon dioxide",CO2,CO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-94254,-94051,51.085,NA,0,10.57,0.0021,-206000,0,0,0,0,2500 -hydrogen,H2,H2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,31.234,NA,0,6.52,0.00078,12000,0,0,0,0,3000 -"hydrogen sulfide",H2S,H2S,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-8021,-4931,49.185,NA,0,7.81,0.00296,-46000,0,0,0,0,2300 -helium,He,He,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,30.151,NA,0,4.968,0,0,0,0,0,0,8000 -krypton,Kr,Kr,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,39.217,NA,0,4.968,0,0,0,0,0,0,8000 -nitrogen,N2,N2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,45.796,NA,0,6.83,0.0009,-12000,0,0,0,0,3000 -neon,Ne,Ne,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,34.973,NA,0,4.968,0,0,0,0,0,0,8000 -ammonia,NH3,NH3,gas,WEP+82,Kel60,1989-07-26,CGL,cal,-3932,-11021,46,NA,0,7.11,0.006,-37000,0,0,0,0,1800 -oxygen,O2,O2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,49.029,NA,0,7.16,0.001,-40000,0,0,0,0,3000 -radon,Rn,Rn,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,42.12,NA,0,4.968,0,0,0,0,0,0,3000 -sulfur,S2,S2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,18953,30681,54.54,NA,0,8.72,0.00016,-90000,0,0,0,0,3000 -"sulfur dioxide",SO2,SO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-71748,-70944,59.33,NA,0,11.04,0.00188,-184000,0,0,0,0,2000 -xenon,Xe,Xe,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,40.555,NA,0,4.968,0,0,0,0,0,0,8000 -"nitric oxide",NA,NO,gas,WEP+82,AS01,2007-06-17,CGL,cal,20690,21570,50.373,7.12,0,6.2954,0.0018362,24880,0,0,0,0,1000 -"nitrous oxide",NA,N2O,gas,WEP+82,AS01,2007-06-17,CGL,cal,24903,19610,52.545,9.2,0,9.8334,0.0035123,-149160,0,0,0,0,1000 -"hydrogen chloride",NA,HCl,gas,RH95.1,NA,2019-02-20,CGL,cal,-22777.2,-22060.2,44.67,6.96,0,4.1539,0.0027844,-1815.7,35.3011,-4.904E-07,0,0,2500 -"hydrogen fluoride",NA,HF,gas,RH95.1,NA,2019-02-21,CGL,cal,-65822.2,-65320.3,41.534,6.965,0,1.636,0.0031095,-98180,95.7696,-4.567E-07,0,0,2500 +argon,Ar,Ar,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,37.008,NA,0,4.968,0,0,0,0,0,0,-8000 +"carbon dioxide",CO2,CO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-94254,-94051,51.085,NA,0,10.57,0.0021,-206000,0,0,0,0,-2500 +hydrogen,H2,H2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,31.234,NA,0,6.52,0.00078,12000,0,0,0,0,-3000 +"hydrogen sulfide",H2S,H2S,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-8021,-4931,49.185,NA,0,7.81,0.00296,-46000,0,0,0,0,-2300 +helium,He,He,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,30.151,NA,0,4.968,0,0,0,0,0,0,-8000 +krypton,Kr,Kr,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,39.217,NA,0,4.968,0,0,0,0,0,0,-8000 +nitrogen,N2,N2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,45.796,NA,0,6.83,0.0009,-12000,0,0,0,0,-3000 +neon,Ne,Ne,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,34.973,NA,0,4.968,0,0,0,0,0,0,-8000 +ammonia,NH3,NH3,gas,WEP+82,Kel60,1989-07-26,CGL,cal,-3932,-11021,46,NA,0,7.11,0.006,-37000,0,0,0,0,-1800 +oxygen,O2,O2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,49.029,NA,0,7.16,0.001,-40000,0,0,0,0,-3000 +radon,Rn,Rn,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,42.12,NA,0,4.968,0,0,0,0,0,0,-3000 +sulfur,S2,S2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,18953,30681,54.54,NA,0,8.72,0.00016,-90000,0,0,0,0,-3000 +"sulfur dioxide",SO2,SO2,gas,WEP+82,Kel60,1989-12-27,CGL,cal,-71748,-70944,59.33,NA,0,11.04,0.00188,-184000,0,0,0,0,-2000 +xenon,Xe,Xe,gas,WEP+82,Kel60,1989-12-27,CGL,cal,0,0,40.555,NA,0,4.968,0,0,0,0,0,0,-8000 +"nitric oxide",NA,NO,gas,WEP+82,AS01,2007-06-17,CGL,cal,20690,21570,50.373,7.12,0,6.2954,0.0018362,24880,0,0,0,0,-1000 +"nitrous oxide",NA,N2O,gas,WEP+82,AS01,2007-06-17,CGL,cal,24903,19610,52.545,9.2,0,9.8334,0.0035123,-149160,0,0,0,0,-1000 +"hydrogen chloride",NA,HCl,gas,RH95.1,NA,2019-02-20,CGL,cal,-22777.2,-22060.2,44.67,6.96,0,4.1539,0.0027844,-1815.7,35.3011,-4.904E-07,0,0,-2500 +"hydrogen fluoride",NA,HF,gas,RH95.1,NA,2019-02-21,CGL,cal,-65822.2,-65320.3,41.534,6.965,0,1.636,0.0031095,-98180,95.7696,-4.567E-07,0,0,-2500 diff --git a/inst/extdata/OBIGT/organic_cr.csv b/inst/extdata/OBIGT/organic_cr.csv index 94ae537..4c1818c 100644 --- a/inst/extdata/OBIGT/organic_cr.csv +++ b/inst/extdata/OBIGT/organic_cr.csv @@ -40,21 +40,21 @@ heptatriacontane,NA,C37H76,cr,HOKR98,NA,2006-08-30,CGL,cal,33960,-266350,230.4,2 octatriacontane,NA,C38H78,cr,HOKR98,NA,2006-08-30,CGL,cal,34652,-275549,229.8,220.32,576.8,-200.28,1.264,3888000,0,0,0,0,352.2 nonatriacontane,NA,C39H80,cr,HOKR98,NA,2006-08-30,CGL,cal,36027,-280259,242,227.23,603.6,-202.68,1.2922,3968000,0,0,0,0,353.5 tetracontane,NA,C40H82,cr,HOKR98,NA,2006-08-30,CGL,cal,36700,-289566,241.13,231.01,607,-213.16,1.3332,4149000,0,0,0,0,354.7 -hentetracontane,NA,C41H84,cr,HOKR98,NA,2006-08-30,CGL,cal,38102,-294168,253.6,237.91,634.4,-215.56,1.3614,4229000,0,0,0,0,1000 -dotetracontane,NA,C42H86,cr,HOKR98,NA,2006-08-30,CGL,cal,38744,-303583,252.47,241.69,637.2,-226.04,1.4024,4410000,0,0,0,0,1000 -tritetracontane,NA,C43H88,cr,HOKR98,NA,2006-08-30,CGL,cal,40177,-308077,265.2,248.6,665.3,-228.44,1.4306,4490000,0,0,0,0,1000 -tetratetracontane,NA,C44H90,cr,HOKR98,NA,2006-08-30,CGL,cal,40791,-317600,263.8,252.38,667.4,-238.92,1.4716,4671000,0,0,0,0,1000 -pentatetracontane,NA,C45H92,cr,HOKR98,NA,2006-08-30,CGL,cal,42253,-321986,276.81,259.28,696.1,-241.32,1.4998,4750000,0,0,0,0,1000 -hexatetracontane,NA,C46H94,cr,HOKR98,NA,2006-08-30,CGL,cal,42839,-331617,275.13,263.06,697.6,-251.8,1.5408,4931000,0,0,0,0,1000 -heptatetracontane,NA,C47H96,cr,HOKR98,NA,2006-08-30,CGL,cal,44324,-335895,288.41,269.97,726.9,-254.2,1.569,5011000,0,0,0,0,1000 -octatetracontane,NA,C48H98,cr,HOKR98,NA,2006-08-30,CGL,cal,44886,-345634,286.46,273.75,727.9,-264.68,1.61,5192000,0,0,0,0,1000 -nonatetracontane,NA,C49H100,cr,HOKR98,NA,2006-08-30,CGL,cal,46399,-349804,300.01,280.66,757.8,-267.08,1.6382,5272000,0,0,0,0,1000 -pentacontane,NA,C50H102,cr,HOKR98,NA,2006-08-30,CGL,cal,46933,-359651,297.79,284.44,758.1,-277.56,1.6792,5453000,0,0,0,0,1000 -hexacontane,NA,C60H122,cr,HOKR98,NA,2006-08-30,CGL,cal,57167,-429736,354.45,337.86,909.1,-341.96,2.0252,6757000,0,0,0,0,1000 -heptacontane,NA,C70H142,cr,HOKR98,NA,2006-08-30,CGL,cal,67400,-499821,411.11,391.29,1060.2,-406.36,2.3712,8061000,0,0,0,0,1000 -octacontane,NA,C80H162,cr,HOKR98,NA,2006-08-30,CGL,cal,77634,-569906,467.77,444.72,1211.3,-470.76,2.7172,9365000,0,0,0,0,1000 -nonacontane,NA,C90H182,cr,HOKR98,NA,2006-08-30,CGL,cal,87868,-639991,524.43,498.15,1362.3,-535.16,3.0632,10669000,0,0,0,0,1000 -hectane,NA,C100H202,cr,HOKR98,NA,2006-08-30,CGL,cal,98101,-710076,581.09,551.58,1513.4,-599.56,3.4092,11973000,0,0,0,0,1000 +hentetracontane,NA,C41H84,cr,HOKR98,NA,2006-08-30,CGL,cal,38102,-294168,253.6,237.91,634.4,-215.56,1.3614,4229000,0,0,0,0,-1000 +dotetracontane,NA,C42H86,cr,HOKR98,NA,2006-08-30,CGL,cal,38744,-303583,252.47,241.69,637.2,-226.04,1.4024,4410000,0,0,0,0,-1000 +tritetracontane,NA,C43H88,cr,HOKR98,NA,2006-08-30,CGL,cal,40177,-308077,265.2,248.6,665.3,-228.44,1.4306,4490000,0,0,0,0,-1000 +tetratetracontane,NA,C44H90,cr,HOKR98,NA,2006-08-30,CGL,cal,40791,-317600,263.8,252.38,667.4,-238.92,1.4716,4671000,0,0,0,0,-1000 +pentatetracontane,NA,C45H92,cr,HOKR98,NA,2006-08-30,CGL,cal,42253,-321986,276.81,259.28,696.1,-241.32,1.4998,4750000,0,0,0,0,-1000 +hexatetracontane,NA,C46H94,cr,HOKR98,NA,2006-08-30,CGL,cal,42839,-331617,275.13,263.06,697.6,-251.8,1.5408,4931000,0,0,0,0,-1000 +heptatetracontane,NA,C47H96,cr,HOKR98,NA,2006-08-30,CGL,cal,44324,-335895,288.41,269.97,726.9,-254.2,1.569,5011000,0,0,0,0,-1000 +octatetracontane,NA,C48H98,cr,HOKR98,NA,2006-08-30,CGL,cal,44886,-345634,286.46,273.75,727.9,-264.68,1.61,5192000,0,0,0,0,-1000 +nonatetracontane,NA,C49H100,cr,HOKR98,NA,2006-08-30,CGL,cal,46399,-349804,300.01,280.66,757.8,-267.08,1.6382,5272000,0,0,0,0,-1000 +pentacontane,NA,C50H102,cr,HOKR98,NA,2006-08-30,CGL,cal,46933,-359651,297.79,284.44,758.1,-277.56,1.6792,5453000,0,0,0,0,-1000 +hexacontane,NA,C60H122,cr,HOKR98,NA,2006-08-30,CGL,cal,57167,-429736,354.45,337.86,909.1,-341.96,2.0252,6757000,0,0,0,0,-1000 +heptacontane,NA,C70H142,cr,HOKR98,NA,2006-08-30,CGL,cal,67400,-499821,411.11,391.29,1060.2,-406.36,2.3712,8061000,0,0,0,0,-1000 +octacontane,NA,C80H162,cr,HOKR98,NA,2006-08-30,CGL,cal,77634,-569906,467.77,444.72,1211.3,-470.76,2.7172,9365000,0,0,0,0,-1000 +nonacontane,NA,C90H182,cr,HOKR98,NA,2006-08-30,CGL,cal,87868,-639991,524.43,498.15,1362.3,-535.16,3.0632,10669000,0,0,0,0,-1000 +hectane,NA,C100H202,cr,HOKR98,NA,2006-08-30,CGL,cal,98101,-710076,581.09,551.58,1513.4,-599.56,3.4092,11973000,0,0,0,0,-1000 glycine,NA,C2H5NO2,cr,HOKR98.1,LD12.1,2011-09-12,CGL,cal,-90296.4,-128393.9,24.74,23.72,46.63,3.56,0.0676,0,0,0,0,0,535 alanine,NA,C3H7NO2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-88440,-134500,30.88,29.21,63.64,5.772,0.07862,0,0,0,0,0,587 valine,NA,C5H11NO2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-85740,-147700,42.75,40.35,92.75,7.467,0.1103,0,0,0,0,0,588 @@ -75,64 +75,64 @@ tyrosine,NA,C9H11NO3,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-95336,-163740,51.15,51.7 lysine,NA,C6H14N2O2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-82590,-162210,54.68,50.44,123.2,3.354,0.15794,0,0,0,0,0,497 arginine,NA,C6H14N4O2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-57293,-149050,59.9,55.75,113,5.414,0.16884,0,0,0,0,0,511 histidine,NA,C6H9N3O2,cr,HOKR98.1,NA,2006-08-30,CGL,cal,-49173,-111500,57.46,52.98,118.4,4.356,0.1631,0,0,0,0,0,550 -lysine:HCl,NA,C6H14N2O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,63.21,57.07,157,9.349,0.16005,0,0,0,0,0,1000 -arginine:HCl,NA,C6H14N4O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,68.43,62.38,146.8,11.409,0.17095,0,0,0,0,0,1000 -histidine:HCl,NA,C6H9N3O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,65.99,59.61,152.2,10.351,0.16521,0,0,0,0,0,1000 +lysine:HCl,NA,C6H14N2O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,63.21,57.07,157,9.349,0.16005,0,0,0,0,0,-1000 +arginine:HCl,NA,C6H14N4O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,68.43,62.38,146.8,11.409,0.17095,0,0,0,0,0,-1000 +histidine:HCl,NA,C6H9N3O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,65.99,59.61,152.2,10.351,0.16521,0,0,0,0,0,-1000 carbazole,NA,C12H9N,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,50,43.39,127.84,0,0,0,0,0,0,0,519.3 -polypropylene,NA,C3H6,cr,RH98,NA,2006-08-31,CGL,cal,4045,-20189,16.54,16.2,44.5,-15.43,0.0917,381000,0,0,0,0,1000 -cyclopentane,NA,C5H10,cr,RH98,NA,2006-08-31,CGL,cal,8978,-25920,45.98,24.05,72.9,11.48,0.0386,94000,0,0,0,0,1000 -methylcyclopentane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,12156,-33828,41.4,35.97,87.8,6.6,0.0985,0,0,0,0,0,1000 -"1,1-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8223,-41723,60.72,39.19,102.7,23.39,0.053,0,0,0,0,0,1000 -"cis-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9548,-40154,61.54,40.95,102.7,21.66,0.0647,0,0,0,0,0,1000 -"trans-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9631,-42933,51.94,44.23,102.7,7.17,0.1243,0,0,0,0,0,1000 -ethylcyclopentane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,13303,-40686,47.16,42.23,102.7,7.05,0.118,0,0,0,0,0,1000 -n-propylcyclopentane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,14447,-47544,52.92,48.15,117.7,7.6,0.136,0,0,0,0,0,1000 -n-butylcyclopentane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,15598,-54402,58.67,53.52,132.6,8.2,0.152,0,0,0,0,0,1000 -n-pentylcyclopentane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,16742,-61260,64.43,58.69,147.5,8.9,0.167,0,0,0,0,0,1000 -n-hexylcyclopentane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,17889,-68118,70.19,63.52,162.5,9.7,0.1805,0,0,0,0,0,1000 -n-heptylcyclopentane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,19037,-74976,75.94,68.49,177.4,10.65,0.194,0,0,0,0,0,1000 -n-octylcyclopentane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,20184,-81834,81.7,73.27,192.3,11.7,0.2065,0,0,0,0,0,1000 -n-nonylcyclopentane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,21328,-88692,87.46,78.09,207.3,12.8,0.219,0,0,0,0,0,1000 -n-decylcyclopentane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,22479,-95550,93.21,82.62,222.2,13.9,0.2305,0,0,0,0,0,1000 -n-undecylcyclopentane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,23622,-102409,98.97,87.45,237.2,15,0.243,0,0,0,0,0,1000 -n-dodecylcyclopentane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,24769,-109267,104.73,93.32,252.1,16.1,0.259,0,0,0,0,0,1000 -cyclohexane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,6489,-38022,46.34,34.02,87.8,-10.41,0.1342,393000,0,0,0,0,1000 -methylcyclohexane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8867,-46145,43.73,38.74,102.7,4.75,0.114,0,0,0,0,0,1000 -"1,1-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,6583,-52889,61.37,47.72,117.7,15.67,0.1075,0,0,0,0,0,1000 -"cis-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7780,-51218,62.96,46.73,117.7,22.49,0.0813,0,0,0,0,0,1000 -"trans-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7916,-55480,48.21,44.58,117.7,5.25,0.1319,0,0,0,0,0,1000 -ethylcyclohexane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,9988,-53059,49.38,44.4,117.7,4.9,0.1325,0,0,0,0,0,1000 -n-propylcyclohexane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,11113,-59972,55.03,50.69,132.6,5.22,0.1525,0,0,0,0,0,1000 -n-butylcyclohexane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,12237,-66886,60.67,57.28,147.5,5.7,0.173,0,0,0,0,0,1000 -n-pentylcyclohexane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,13361,-73800,66.32,63.64,162.5,6.4,0.192,0,0,0,0,0,1000 -n-hexylcyclohexane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,14483,-80713,71.97,69.76,177.4,7.15,0.21,0,0,0,0,0,1000 -n-heptylcyclohexane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,15607,-87627,77.62,74.44,192.3,8.1,0.2225,0,0,0,0,0,1000 -n-octylcyclohexane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,16733,-94540,83.26,77.77,207.3,9.2,0.23,0,0,0,0,0,1000 -n-nonylcyclohexane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,17857,-101454,88.91,81.06,222.2,10.4,0.237,0,0,0,0,0,1000 -n-decylcyclohexane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,18978,-108368,94.56,84,237.2,11.7,0.2425,0,0,0,0,0,1000 -n-undecylcyclohexane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,20103,-115281,100.21,88.24,252.1,13.4,0.251,0,0,0,0,0,1000 -n-dodecylcyclohexane,NA,C18H36,cr,RH98,NA,2006-08-31,CGL,cal,21224,-122195,105.86,93.86,267,15.6,0.2625,0,0,0,0,0,1000 -cis-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,17960,-41944,61.29,47.343,122.5,16.6,0.1034,0,0,0,0,0,1000 -trans-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,18743,-45449,46.91,43.34,122.5,1.63,0.1399,0,0,0,0,0,1000 -cis-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,17475,-55858,48.86,47.32,137.4,-0.41,0.1601,0,0,0,0,0,1000 -trans-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,14708,-58941,47.8,49.61,137.4,-5.31,0.1842,0,0,0,0,0,1000 -"1,3,5-triphenylbenzene",NA,C24H18,cr,RH98,NA,2006-08-31,CGL,cal,119693,52243,87.8,85.51,NA,-41.29,0.3921,880000,0,0,0,0,1000 -"1,2-diphenylbenzene",NA,C18H14,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,198.5,NA,NA,NA,0,0,0,0,1000 -"2,7-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2006-08-31,CGL,cal,43193,-1300,54.63,48.8,135.9,-10.18,0.186,313000,0,0,0,0,1000 -triphenylene,NA,C18H12,cr,RH98,NA,2006-08-31,CGL,cal,81366,36820,60.87,62.04,175.6,8.55,0.1924,-344000,0,0,0,0,1000 -poly(oxyethylene),NA,C2H4O,cr,RH98,NA,2006-08-31,CGL,cal,-22141,-44216,15.69,13.18,34.8,3.55,0.0323,0,0,0,0,0,1000 -poly(oxytrimethylene),NA,C3H6O,cr,RH98,NA,2006-08-31,CGL,cal,-21141,-51245,21.36,18.96,49.5,4.17,0.0496,0,0,0,0,0,1000 -"diphenyl ester",NA,C12H10O,cr,RH98,NA,2006-08-31,CGL,cal,34437,-7674,55.91,51.74,NA,-12.51,0.2076,209000,0,0,0,0,1000 -"poly(oxy-1,4-phenylene)",NA,C6H4O,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,65.4,NA,NA,NA,0,0,0,0,1000 -polyglycolide,NA,CH2COO,cr,RH98,NA,2006-08-31,CGL,cal,-75487,-94572,19.01,16.07,36.3,3.37,0.0426,0,0,0,0,0,1000 -polypropiolactone,NA,C2H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-74553,-101601,24.89,21.68,51.3,4,0.0593,0,0,0,0,0,1000 -polybutyrolactone,NA,C3H6COO,cr,RH98,NA,2006-08-31,CGL,cal,-73615,-108630,30.78,27.33,66.3,4.64,0.0761,0,0,0,0,0,1000 -polyvalerolactone,NA,C4H8COO,cr,RH98,NA,2006-08-31,CGL,cal,-72679,-115660,36.67,32.94,81.3,5.27,0.0928,0,0,0,0,0,1000 -polycaprolactone,NA,C5H10COO,cr,RH98,NA,2006-08-31,CGL,cal,-71744,-122689,42.56,38.56,96.2,5.91,0.1095,0,0,0,0,0,1000 -polyundecanolactone,NA,C10H20COO,cr,RH98,NA,2006-08-31,CGL,cal,-67060,-157835,72.01,66.66,171.2,9.09,0.1931,0,0,0,0,0,1000 -polytridecanolactone,NA,C12H24COO,cr,RH98,NA,2006-08-31,CGL,cal,-65188,-171893,83.78,77.89,201.1,10.36,0.2265,0,0,0,0,0,1000 -polypentadecanolactone,NA,C14H28COO,cr,RH98,NA,2006-08-31,CGL,cal,-63316,-185951,95.56,89.15,231.1,11.63,0.26,0,0,0,0,0,1000 -"poly(oxy-1,4-benzoyl)",NA,C6H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-39746,-66857,30.17,29.98,84.1,8.94,0.0798,-245000,0,0,0,0,1000 +polypropylene,NA,C3H6,cr,RH98,NA,2006-08-31,CGL,cal,4045,-20189,16.54,16.2,44.5,-15.43,0.0917,381000,0,0,0,0,-1000 +cyclopentane,NA,C5H10,cr,RH98,NA,2006-08-31,CGL,cal,8978,-25920,45.98,24.05,72.9,11.48,0.0386,94000,0,0,0,0,-1000 +methylcyclopentane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,12156,-33828,41.4,35.97,87.8,6.6,0.0985,0,0,0,0,0,-1000 +"1,1-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8223,-41723,60.72,39.19,102.7,23.39,0.053,0,0,0,0,0,-1000 +"cis-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9548,-40154,61.54,40.95,102.7,21.66,0.0647,0,0,0,0,0,-1000 +"trans-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9631,-42933,51.94,44.23,102.7,7.17,0.1243,0,0,0,0,0,-1000 +ethylcyclopentane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,13303,-40686,47.16,42.23,102.7,7.05,0.118,0,0,0,0,0,-1000 +n-propylcyclopentane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,14447,-47544,52.92,48.15,117.7,7.6,0.136,0,0,0,0,0,-1000 +n-butylcyclopentane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,15598,-54402,58.67,53.52,132.6,8.2,0.152,0,0,0,0,0,-1000 +n-pentylcyclopentane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,16742,-61260,64.43,58.69,147.5,8.9,0.167,0,0,0,0,0,-1000 +n-hexylcyclopentane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,17889,-68118,70.19,63.52,162.5,9.7,0.1805,0,0,0,0,0,-1000 +n-heptylcyclopentane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,19037,-74976,75.94,68.49,177.4,10.65,0.194,0,0,0,0,0,-1000 +n-octylcyclopentane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,20184,-81834,81.7,73.27,192.3,11.7,0.2065,0,0,0,0,0,-1000 +n-nonylcyclopentane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,21328,-88692,87.46,78.09,207.3,12.8,0.219,0,0,0,0,0,-1000 +n-decylcyclopentane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,22479,-95550,93.21,82.62,222.2,13.9,0.2305,0,0,0,0,0,-1000 +n-undecylcyclopentane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,23622,-102409,98.97,87.45,237.2,15,0.243,0,0,0,0,0,-1000 +n-dodecylcyclopentane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,24769,-109267,104.73,93.32,252.1,16.1,0.259,0,0,0,0,0,-1000 +cyclohexane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,6489,-38022,46.34,34.02,87.8,-10.41,0.1342,393000,0,0,0,0,-1000 +methylcyclohexane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8867,-46145,43.73,38.74,102.7,4.75,0.114,0,0,0,0,0,-1000 +"1,1-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,6583,-52889,61.37,47.72,117.7,15.67,0.1075,0,0,0,0,0,-1000 +"cis-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7780,-51218,62.96,46.73,117.7,22.49,0.0813,0,0,0,0,0,-1000 +"trans-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7916,-55480,48.21,44.58,117.7,5.25,0.1319,0,0,0,0,0,-1000 +ethylcyclohexane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,9988,-53059,49.38,44.4,117.7,4.9,0.1325,0,0,0,0,0,-1000 +n-propylcyclohexane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,11113,-59972,55.03,50.69,132.6,5.22,0.1525,0,0,0,0,0,-1000 +n-butylcyclohexane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,12237,-66886,60.67,57.28,147.5,5.7,0.173,0,0,0,0,0,-1000 +n-pentylcyclohexane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,13361,-73800,66.32,63.64,162.5,6.4,0.192,0,0,0,0,0,-1000 +n-hexylcyclohexane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,14483,-80713,71.97,69.76,177.4,7.15,0.21,0,0,0,0,0,-1000 +n-heptylcyclohexane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,15607,-87627,77.62,74.44,192.3,8.1,0.2225,0,0,0,0,0,-1000 +n-octylcyclohexane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,16733,-94540,83.26,77.77,207.3,9.2,0.23,0,0,0,0,0,-1000 +n-nonylcyclohexane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,17857,-101454,88.91,81.06,222.2,10.4,0.237,0,0,0,0,0,-1000 +n-decylcyclohexane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,18978,-108368,94.56,84,237.2,11.7,0.2425,0,0,0,0,0,-1000 +n-undecylcyclohexane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,20103,-115281,100.21,88.24,252.1,13.4,0.251,0,0,0,0,0,-1000 +n-dodecylcyclohexane,NA,C18H36,cr,RH98,NA,2006-08-31,CGL,cal,21224,-122195,105.86,93.86,267,15.6,0.2625,0,0,0,0,0,-1000 +cis-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,17960,-41944,61.29,47.343,122.5,16.6,0.1034,0,0,0,0,0,-1000 +trans-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,18743,-45449,46.91,43.34,122.5,1.63,0.1399,0,0,0,0,0,-1000 +cis-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,17475,-55858,48.86,47.32,137.4,-0.41,0.1601,0,0,0,0,0,-1000 +trans-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,14708,-58941,47.8,49.61,137.4,-5.31,0.1842,0,0,0,0,0,-1000 +"1,3,5-triphenylbenzene",NA,C24H18,cr,RH98,NA,2006-08-31,CGL,cal,119693,52243,87.8,85.51,NA,-41.29,0.3921,880000,0,0,0,0,-1000 +"1,2-diphenylbenzene",NA,C18H14,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,198.5,NA,NA,NA,0,0,0,0,-1000 +"2,7-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2006-08-31,CGL,cal,43193,-1300,54.63,48.8,135.9,-10.18,0.186,313000,0,0,0,0,-1000 +triphenylene,NA,C18H12,cr,RH98,NA,2006-08-31,CGL,cal,81366,36820,60.87,62.04,175.6,8.55,0.1924,-344000,0,0,0,0,-1000 +poly(oxyethylene),NA,C2H4O,cr,RH98,NA,2006-08-31,CGL,cal,-22141,-44216,15.69,13.18,34.8,3.55,0.0323,0,0,0,0,0,-1000 +poly(oxytrimethylene),NA,C3H6O,cr,RH98,NA,2006-08-31,CGL,cal,-21141,-51245,21.36,18.96,49.5,4.17,0.0496,0,0,0,0,0,-1000 +"diphenyl ester",NA,C12H10O,cr,RH98,NA,2006-08-31,CGL,cal,34437,-7674,55.91,51.74,NA,-12.51,0.2076,209000,0,0,0,0,-1000 +"poly(oxy-1,4-phenylene)",NA,C6H4O,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,65.4,NA,NA,NA,0,0,0,0,-1000 +polyglycolide,NA,CH2COO,cr,RH98,NA,2006-08-31,CGL,cal,-75487,-94572,19.01,16.07,36.3,3.37,0.0426,0,0,0,0,0,-1000 +polypropiolactone,NA,C2H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-74553,-101601,24.89,21.68,51.3,4,0.0593,0,0,0,0,0,-1000 +polybutyrolactone,NA,C3H6COO,cr,RH98,NA,2006-08-31,CGL,cal,-73615,-108630,30.78,27.33,66.3,4.64,0.0761,0,0,0,0,0,-1000 +polyvalerolactone,NA,C4H8COO,cr,RH98,NA,2006-08-31,CGL,cal,-72679,-115660,36.67,32.94,81.3,5.27,0.0928,0,0,0,0,0,-1000 +polycaprolactone,NA,C5H10COO,cr,RH98,NA,2006-08-31,CGL,cal,-71744,-122689,42.56,38.56,96.2,5.91,0.1095,0,0,0,0,0,-1000 +polyundecanolactone,NA,C10H20COO,cr,RH98,NA,2006-08-31,CGL,cal,-67060,-157835,72.01,66.66,171.2,9.09,0.1931,0,0,0,0,0,-1000 +polytridecanolactone,NA,C12H24COO,cr,RH98,NA,2006-08-31,CGL,cal,-65188,-171893,83.78,77.89,201.1,10.36,0.2265,0,0,0,0,0,-1000 +polypentadecanolactone,NA,C14H28COO,cr,RH98,NA,2006-08-31,CGL,cal,-63316,-185951,95.56,89.15,231.1,11.63,0.26,0,0,0,0,0,-1000 +"poly(oxy-1,4-benzoyl)",NA,C6H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-39746,-66857,30.17,29.98,84.1,8.94,0.0798,-245000,0,0,0,0,-1000 [-CH3(odd)],NA,CH3,cr,HOKR98,NA,2011-05-29,CGL,cal,-1173,-11471,13.68,14.76,16.6,17.8,0.006,-429000,0,0,0,0,NA [-CH3(even)],NA,CH3,cr,HOKR98,NA,2011-05-29,CGL,cal,-1093,-11621,12.91,13.99,16.5,15.78,0.0092,-403000,0,0,0,0,NA [-CH2-(odd)],NA,CH2,cr,HOKR98,NA,2011-05-29,CGL,cal,1038,-6955,5.8,5.34,15.4,-6.44,0.0346,130000,0,0,0,0,NA @@ -394,19 +394,19 @@ chrysene,NA,C18H12,cr,RH98,NA,2012-04-24,CGL,cal,81535,36148,59.86,61.88,186.8,- "a,w-dicarboxyoctatriacontane",NA,C40H76O4,cr,RH98,NA,2012-04-24,CGL,cal,-117282,-442188,250.06,234.43,612.6,29.78,0.6864,0,0,0,0,0,NA "a,w-dicarboxynonatriacontane",NA,C41H78O4,cr,RH98,NA,2012-04-24,CGL,cal,-116344,-449217,255.95,240.05,627.6,30.42,0.7031,0,0,0,0,0,NA "a,w-dicarboxytetracontane",NA,C42H80O4,cr,RH98,NA,2012-04-24,CGL,cal,-115410,-456246,261.84,245.67,642.6,31.06,0.7198,0,0,0,0,0,NA -benzenethiol,NA,C6H6S,cr,Ric01,NA,2006-09-01,CGL,cal,32541,12311,41.74,36.6,84.5,-1.98,0.1257,98000,0,0,0,0,1000 -"diphenyl sulfide",NA,C12H10S,cr,Ric01,NA,2006-09-01,CGL,cal,69924,33639,58.59,54.27,146.5,-5.24,0.196,95000,0,0,0,0,1000 -phenyl-1-thiaethane,NA,C7H8S,cr,Ric01,NA,2006-09-01,CGL,cal,35347,6353,44.95,40.5,9.5,-1.99,0.1392,88000,0,0,0,0,1000 -"poly(thio-1,4-phenylene)",NA,C6H4S,cr,Ric01,NA,2006-09-01,CGL,cal,38912,23733,27.45,25.9,83.5,-3.02,0.0934,95000,0,0,0,0,1000 -thiophene,NA,C4H4S,cr,Ric01,NA,2006-09-01,CGL,cal,29081,17252,35.94,23.11,59.7,11.78,0.038,0,0,0,0,0,1000 -benzo[b]thiophene,NA,C8H6S,cr,Ric01,NA,2006-09-01,CGL,cal,45264,24392,42.33,38.65,96.8,-4.13,0.1435,0,0,0,0,0,1000 -"dibenzo[b,d]thiophene",NA,C12H8S,cr,Ric01,NA,2006-09-01,CGL,cal,58605,28716,48.81,47.42,133.9,-0.13,0.1595,0,0,0,0,0,1000 -thianthrene,NA,C12H8S2,cr,Ric01,NA,2006-09-01,CGL,cal,73776,43502,55.18,52.66,150.2,12.07,0.1454,-245000,0,0,0,0,1000 -"kerogen C415",C415,C415H698O22,cr,HRMNS09,NA,2006-10-06,CGL,cal,80405,-2865436,2128.66,2079.97,5654.1,-2007.7,12.1787,40588000,0,0,0,0,1000 -"kerogen C406",C406,C406H528O19,cr,HRMNS09,NA,2006-10-06,CGL,cal,402917,-1829146,1781.98,1768.93,5086.4,-944.01,8.3444,20006000,0,0,0,0,1000 -"kerogen C515",C515,C515H596O72,cr,HRMNS09,NA,2006-10-06,CGL,cal,-1248076,-4123990,2133.34,2211.5,6989.3,-3577.45,16.6957,72104000,0,0,0,0,1000 -"kerogen C292",C292,C292H288O12,cr,HRMNS09,NA,2006-10-06,CGL,cal,528693,-684086,1124.69,1096.89,3398.2,-107.37,3.9306,2876000,0,0,0,0,1000 -"kerogen C128",C128,C128H68O7,cr,HRMNS09,NA,2006-10-06,CGL,cal,358000,52282,383.77,390.6,1320.7,-83.82,1.5399,1360000,0,0,0,0,1000 +benzenethiol,NA,C6H6S,cr,Ric01,NA,2006-09-01,CGL,cal,32541,12311,41.74,36.6,84.5,-1.98,0.1257,98000,0,0,0,0,-1000 +"diphenyl sulfide",NA,C12H10S,cr,Ric01,NA,2006-09-01,CGL,cal,69924,33639,58.59,54.27,146.5,-5.24,0.196,95000,0,0,0,0,-1000 +phenyl-1-thiaethane,NA,C7H8S,cr,Ric01,NA,2006-09-01,CGL,cal,35347,6353,44.95,40.5,9.5,-1.99,0.1392,88000,0,0,0,0,-1000 +"poly(thio-1,4-phenylene)",NA,C6H4S,cr,Ric01,NA,2006-09-01,CGL,cal,38912,23733,27.45,25.9,83.5,-3.02,0.0934,95000,0,0,0,0,-1000 +thiophene,NA,C4H4S,cr,Ric01,NA,2006-09-01,CGL,cal,29081,17252,35.94,23.11,59.7,11.78,0.038,0,0,0,0,0,-1000 +benzo[b]thiophene,NA,C8H6S,cr,Ric01,NA,2006-09-01,CGL,cal,45264,24392,42.33,38.65,96.8,-4.13,0.1435,0,0,0,0,0,-1000 +"dibenzo[b,d]thiophene",NA,C12H8S,cr,Ric01,NA,2006-09-01,CGL,cal,58605,28716,48.81,47.42,133.9,-0.13,0.1595,0,0,0,0,0,-1000 +thianthrene,NA,C12H8S2,cr,Ric01,NA,2006-09-01,CGL,cal,73776,43502,55.18,52.66,150.2,12.07,0.1454,-245000,0,0,0,0,-1000 +"kerogen C415",C415,C415H698O22,cr,HRMNS09,NA,2006-10-06,CGL,cal,80405,-2865436,2128.66,2079.97,5654.1,-2007.7,12.1787,40588000,0,0,0,0,-1000 +"kerogen C406",C406,C406H528O19,cr,HRMNS09,NA,2006-10-06,CGL,cal,402917,-1829146,1781.98,1768.93,5086.4,-944.01,8.3444,20006000,0,0,0,0,-1000 +"kerogen C515",C515,C515H596O72,cr,HRMNS09,NA,2006-10-06,CGL,cal,-1248076,-4123990,2133.34,2211.5,6989.3,-3577.45,16.6957,72104000,0,0,0,0,-1000 +"kerogen C292",C292,C292H288O12,cr,HRMNS09,NA,2006-10-06,CGL,cal,528693,-684086,1124.69,1096.89,3398.2,-107.37,3.9306,2876000,0,0,0,0,-1000 +"kerogen C128",C128,C128H68O7,cr,HRMNS09,NA,2006-10-06,CGL,cal,358000,52282,383.77,390.6,1320.7,-83.82,1.5399,1360000,0,0,0,0,-1000 iodobenzene,NA,C6H5I,cr,RG11,NA,2012-01-07,CGL,cal,41838.91,24998.088,43.714,33.396,90,3.353,0.100765,0,0,0,0,0,241.83 "1,2-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL,cal,53776.052,41324.092,56.692,38.435,119.3,8.927,0.098972,0,0,0,0,0,296.6 "1,3-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL,cal,50981.358,38408.222,56.286,38.435,117,8.927,0.098972,0,0,0,0,0,307.4 @@ -420,34 +420,34 @@ iodobenzene,NA,C6H5I,cr,RG11,NA,2012-01-07,CGL,cal,41838.91,24998.088,43.714,33. "2-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL,cal,-41260.994,-70602.294,52.187,40.17,110.2,-1.828,0.133724,189200,0,0,0,0,435.02 "3-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL,cal,-46041.109,-75382.409,52.187,40.17,114.8,-1.828,0.133724,189200,0,0,0,0,460.3 "4-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL,cal,-45921.606,-75262.906,52.187,40.17,115.5,-1.828,0.133724,189200,0,0,0,0,543.7 -adenine,adenine,C5H5N5,cr,LH06a,NA,2003-02-03,CGL,cal,71860,23160,36.09,34.19,91.1,0.375,0.1134,0,0,0,0,0,1000 -guanine,guanine,C5H5N5O,cr,LH06a,NA,2003-02-03,CGL,cal,11402,-43953,38.29,37.7,100.3,2.49,0.1181,0,0,0,0,0,1000 -cytosine,cytosine,C4H5N3O,cr,LH06a,NA,2003-02-03,CGL,cal,-10021,-52890,33,31.97,74.73,15.28,0.06597,-265000,0,0,0,0,1000 -thymine,thymine,C5H6N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-63392,-110612,37.05,34.95,86.68,16.2,0.07537,-331000,0,0,0,0,1000 -uracil,uracil,C4H4N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-61734,-101400,29.74,30.31,70.5,4.175,0.09267,-132000,0,0,0,0,1000 -ribose,ribose,C5H10O5,cr,LH06a,NA,2003-02-03,CGL,cal,-177660,-250294,41.99,44.7,94.42,-7.398,0.1688,157700,0,0,0,0,1000 -deoxyribose,deoxyribose,C5H10O4,cr,LH06a,NA,2006-08-14,CGL,cal,-142153,-207770,41.01,32.52,84.36,128.8,-0.2154,-2849000,0,0,0,0,1000 -adenosine,adenosine,C10H13N5O4,cr,LH06a,NA,2006-08-14,CGL,cal,-48850,-156200,69.22,69.38,173.53,-3.33,0.2396,111100,0,0,0,0,1000 -cytidine,cytidine,C9H13N3O5,cr,LH06a,NA,2006-08-14,CGL,cal,-130731,-232250,66.12,67.15,157.16,11.58,0.1922,-153900,0,0,0,0,1000 -guanosine,guanosine,C10H13N5O5,cr,LH06a,NA,2006-08-14,CGL,cal,-109308,-223313,71.41,72.87,182.73,-1.215,0.2443,111100,0,0,0,0,1000 -thymidine,thymidine,C10H14N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-184102,-289972,70.14,70.13,169.11,12.5,0.2016,-219900,0,0,0,0,1000 -uridine,uridine,C9H12N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-182444,-280760,62.87,65.5,152.93,0.4697,0.2189,-20900,0,0,0,0,1000 -deoxyadenosine,deoxyadenosine,C10H13N5O3,cr,LH06a,NA,2006-08-14,CGL,cal,-13343,-113676,78.24,57.21,163.47,132.9,-0.1446,-2896000,0,0,0,0,1000 -deoxycytidine,deoxycytidine,C9H13N3O4,cr,LH06a,NA,2006-08-14,CGL,cal,-95224,-189726,65.14,55,147.1,147.8,-0.192,-3161000,0,0,0,0,1000 -deoxyguanosine,deoxyguanosine,C10H13N5O4,cr,LH06a,NA,2006-08-14,CGL,cal,-73801,-180789,70.43,60.71,172.67,135,-0.1399,-2896000,0,0,0,0,1000 -deoxythymidine,deoxythymidine,C10H14N2O5,cr,LH06a,NA,2006-08-14,CGL,cal,-148595,-247448,69.16,57.96,159.05,148.7,-0.1826,-3227000,0,0,0,0,1000 -deoxyuridine,deoxyuridine,C9H12N2O5,cr,LH06a,NA,2006-08-14,CGL,cal,-146937,-238236,61.89,53.35,142.87,136.7,-0.1653,-3028000,0,0,0,0,1000 -"phosphoric acid",H3PO4,H3PO4,cr,LH06a,NA,2006-08-14,CGL,cal,-268715,-306974,26.41,25.36,52.97,3.447,0.0735,0,0,0,0,0,1000 -"citric acid",NA,C6H8O7,cr,LH06a,NA,2006-08-14,CGL,cal,-296096,-369000,60.25,53.89,124.59,11.25,0.143,0,0,0,0,0,1000 -acetamide,NA,C2H5NO,cr,LH06b,NA,2017-03-08,CGL,cal,-45062,-75100,27.49,21.33,50.96,0.942,0.06582,67400,0,0,0,0,1000 -pyridine,NA,C5H5N,cr,LH06b,NA,2017-03-08,CGL,cal,43991,21544,32.55,27.68,64.4,1.09,0.0892,0,0,0,0,0,1000 -piperidine,NA,C5H11N,cr,LH06b,NA,2017-03-08,CGL,cal,24775,-24849,35.11,32.84,80.71,-13.2,0.1463,215100,0,0,0,0,1000 -H2AMP,H2AMP,C10H14N5O7P,cr,LH06b,NA,2017-03-08,CGL,cal,-260614,-392239,86.78,85.21,214.51,3.81,0.27055,64500,0,0,0,0,1000 -H2CMP,H2CMP,C9H14N3O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-346881,-468291,98.4,82.98,198.14,18.719,0.22311,-200500,0,0,0,0,1000 -ribose-5-phosphate,R5P,C5H11O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-386092,-485719,50.43,60.54,135.4,-0.258,0.19969,111100,0,0,0,0,1000 -"nicotinamide,red",NicotinamideRed,C6H8N2O,cr,LH06b,NA,2017-03-08,CGL,cal,2328,-48489,33.03,31.31,105.26,-28.967,0.18021,581500,0,0,0,0,1000 -"nicotinamide,ox",NicotinamideOx,C6H6N2O,cr,LH06b,NA,2017-03-08,CGL,cal,5201,-34051,40.61,29.95,96.97,-20.16,0.14431,630500,0,0,0,0,1000 -H2NicMPred,NA,C11H17N2O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-326814,-463274,74.59,82.31,0,-25.526,0.33724,646000,0,0,0,0,1000 +adenine,adenine,C5H5N5,cr,LH06a,NA,2003-02-03,CGL,cal,71860,23160,36.09,34.19,91.1,0.375,0.1134,0,0,0,0,0,-1000 +guanine,guanine,C5H5N5O,cr,LH06a,NA,2003-02-03,CGL,cal,11402,-43953,38.29,37.7,100.3,2.49,0.1181,0,0,0,0,0,-1000 +cytosine,cytosine,C4H5N3O,cr,LH06a,NA,2003-02-03,CGL,cal,-10021,-52890,33,31.97,74.73,15.28,0.06597,-265000,0,0,0,0,-1000 +thymine,thymine,C5H6N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-63392,-110612,37.05,34.95,86.68,16.2,0.07537,-331000,0,0,0,0,-1000 +uracil,uracil,C4H4N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-61734,-101400,29.74,30.31,70.5,4.175,0.09267,-132000,0,0,0,0,-1000 +ribose,ribose,C5H10O5,cr,LH06a,NA,2003-02-03,CGL,cal,-177660,-250294,41.99,44.7,94.42,-7.398,0.1688,157700,0,0,0,0,-1000 +deoxyribose,deoxyribose,C5H10O4,cr,LH06a,NA,2006-08-14,CGL,cal,-142153,-207770,41.01,32.52,84.36,128.8,-0.2154,-2849000,0,0,0,0,-1000 +adenosine,adenosine,C10H13N5O4,cr,LH06a,NA,2006-08-14,CGL,cal,-48850,-156200,69.22,69.38,173.53,-3.33,0.2396,111100,0,0,0,0,-1000 +cytidine,cytidine,C9H13N3O5,cr,LH06a,NA,2006-08-14,CGL,cal,-130731,-232250,66.12,67.15,157.16,11.58,0.1922,-153900,0,0,0,0,-1000 +guanosine,guanosine,C10H13N5O5,cr,LH06a,NA,2006-08-14,CGL,cal,-109308,-223313,71.41,72.87,182.73,-1.215,0.2443,111100,0,0,0,0,-1000 +thymidine,thymidine,C10H14N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-184102,-289972,70.14,70.13,169.11,12.5,0.2016,-219900,0,0,0,0,-1000 +uridine,uridine,C9H12N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-182444,-280760,62.87,65.5,152.93,0.4697,0.2189,-20900,0,0,0,0,-1000 +deoxyadenosine,deoxyadenosine,C10H13N5O3,cr,LH06a,NA,2006-08-14,CGL,cal,-13343,-113676,78.24,57.21,163.47,132.9,-0.1446,-2896000,0,0,0,0,-1000 +deoxycytidine,deoxycytidine,C9H13N3O4,cr,LH06a,NA,2006-08-14,CGL,cal,-95224,-189726,65.14,55,147.1,147.8,-0.192,-3161000,0,0,0,0,-1000 +deoxyguanosine,deoxyguanosine,C10H13N5O4,cr,LH06a,NA,2006-08-14,CGL,cal,-73801,-180789,70.43,60.71,172.67,135,-0.1399,-2896000,0,0,0,0,-1000 +deoxythymidine,deoxythymidine,C10H14N2O5,cr,LH06a,NA,2006-08-14,CGL,cal,-148595,-247448,69.16,57.96,159.05,148.7,-0.1826,-3227000,0,0,0,0,-1000 +deoxyuridine,deoxyuridine,C9H12N2O5,cr,LH06a,NA,2006-08-14,CGL,cal,-146937,-238236,61.89,53.35,142.87,136.7,-0.1653,-3028000,0,0,0,0,-1000 +"phosphoric acid",H3PO4,H3PO4,cr,LH06a,NA,2006-08-14,CGL,cal,-268715,-306974,26.41,25.36,52.97,3.447,0.0735,0,0,0,0,0,-1000 +"citric acid",NA,C6H8O7,cr,LH06a,NA,2006-08-14,CGL,cal,-296096,-369000,60.25,53.89,124.59,11.25,0.143,0,0,0,0,0,-1000 +acetamide,NA,C2H5NO,cr,LH06b,NA,2017-03-08,CGL,cal,-45062,-75100,27.49,21.33,50.96,0.942,0.06582,67400,0,0,0,0,-1000 +pyridine,NA,C5H5N,cr,LH06b,NA,2017-03-08,CGL,cal,43991,21544,32.55,27.68,64.4,1.09,0.0892,0,0,0,0,0,-1000 +piperidine,NA,C5H11N,cr,LH06b,NA,2017-03-08,CGL,cal,24775,-24849,35.11,32.84,80.71,-13.2,0.1463,215100,0,0,0,0,-1000 +H2AMP,H2AMP,C10H14N5O7P,cr,LH06b,NA,2017-03-08,CGL,cal,-260614,-392239,86.78,85.21,214.51,3.81,0.27055,64500,0,0,0,0,-1000 +H2CMP,H2CMP,C9H14N3O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-346881,-468291,98.4,82.98,198.14,18.719,0.22311,-200500,0,0,0,0,-1000 +ribose-5-phosphate,R5P,C5H11O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-386092,-485719,50.43,60.54,135.4,-0.258,0.19969,111100,0,0,0,0,-1000 +"nicotinamide,red",NicotinamideRed,C6H8N2O,cr,LH06b,NA,2017-03-08,CGL,cal,2328,-48489,33.03,31.31,105.26,-28.967,0.18021,581500,0,0,0,0,-1000 +"nicotinamide,ox",NicotinamideOx,C6H6N2O,cr,LH06b,NA,2017-03-08,CGL,cal,5201,-34051,40.61,29.95,96.97,-20.16,0.14431,630500,0,0,0,0,-1000 +H2NicMPred,NA,C11H17N2O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-326814,-463274,74.59,82.31,0,-25.526,0.33724,646000,0,0,0,0,-1000 [Ala],NA,CH3,cr,LD12,NA,2011-05-25,CGL,cal,-2310.9,-13269.6,11.47,12.72,14.55,-3.052,0.05289,0,0,0,0,0,NA [Arg],NA,C4H10N3,cr,LD12,NA,2011-05-25,CGL,cal,28800.2,-27820.3,40.49,39.27,63.93,-3.408,0.14312,0,0,0,0,0,NA [Asn],NA,C2H4NO,cr,LD12,NA,2011-05-25,CGL,cal,-40344.2,-67280.1,22.3,21.86,30.51,-1.884,0.07964,0,0,0,0,0,NA diff --git a/inst/extdata/OBIGT/organic_gas.csv b/inst/extdata/OBIGT/organic_gas.csv index c13306f..91d97a3 100644 --- a/inst/extdata/OBIGT/organic_gas.csv +++ b/inst/extdata/OBIGT/organic_gas.csv @@ -1,232 +1,232 @@ 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 -methane,CH4,CH4,gas,WEP+82,Kel60,1987-12-15,CGL,cal,-12122.4,-17880,44.518,NA,0,5.65,0.01144,-46000,0,0,0,0,1500 -"carbon monoxide",CO,CO,gas,Sho93.1,NA,1993-03-18,CGL,cal,-32784,-26416,47.245,6.965,0,6.79,0.00098,-11000,0,0,0,0,5000 -ethylene,C2H4,C2H4,gas,Sho93.1,NA,1993-09-22,CGL,cal,16280,12500,52.45,10.41,0,8.35,0.00015,-229000,0,0,0,0,1000 -phenol,C6H6O,C6H6O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-7860,-23030,75.4,24.5,0,30.424,0.027016,-1243100,0,0,0,0,1000 -ortho-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-8860,-30740,85.5,30.9,0,33.455,0.037071,-1208800,0,0,0,0,1000 -meta-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-9690,-31630,85.3,29.2,0,33.367,0.037017,-1347200,0,0,0,0,1000 -para-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-7380,-29970,83.2,29.5,0,32.661,0.037582,-1278200,0,0,0,0,1000 -"2,3-dimethylphenol","2,3DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-6884,-37996,87.2,38.1,0,38.808,0.047072,-1312900,0,0,0,0,1000 -"2,4-dimethylphenol","2,4DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-9393,-38296,94.6,36.6,0,36.342,0.047637,-1243900,0,0,0,0,1000 -"2,5-dimethylphenol","2,5DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7951,-38296,89.7,36.6,0,37.288,0.047072,-1312900,0,0,0,0,1000 -"2,6-dimethylphenol","2,6DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7757,-37996,90.1,38.1,0,37.236,0.047126,-1174500,0,0,0,0,1000 -"3,4-dimethylphenol","3,4DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7656,-38296,88.8,36.6,0,37.914,0.047583,-1382300,0,0,0,0,1000 -"3,5-dimethylphenol","3,5DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-8078,-38296,88.2,35.4,0,37.67,0.047018,-1451300,0,0,0,0,1000 -ethane,NA,C2H6,gas,HOKR98,NA,2006-08-30,CGL,cal,-7887,-20201,55.14,12.51,0,1.59,0.0404,0,0,-1.263E-05,0,0,1000 -propane,NA,C3H8,gas,HOKR98,NA,2006-08-30,CGL,cal,-5886,-25132,64.5,17.58,0,0.13,0.0659,0,0,-2.475E-05,0,0,1000 -butane,NA,C4H10,gas,HOKR98,NA,2006-08-30,CGL,cal,-3887,-30062,73.86,23.53,0,0.97,0.0854,0,0,-3.264E-05,0,0,1000 -pentane,NA,C5H12,gas,HOKR98,NA,2006-08-30,CGL,cal,-1886,-34993,83.22,28.65,0,0.67,0.1056,0,0,-3.939E-05,0,0,1000 -hexane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,112,-39924,92.58,34.03,0,0.1,0.1289,0,0,-5.062E-05,0,0,1000 -heptane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,2114,-44854,101.94,39.44,0,-0.37,0.1518,0,0,-6.135E-05,0,0,1000 -octane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,4112,-49785,111.3,44.84,0,-0.91,0.175,0,0,-7.232E-05,0,0,1000 -nonane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,6113,-54716,120.66,50.24,0,-1.45,0.1982,0,0,-8.329E-05,0,0,1000 -decane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,8115,-59646,130.01,55.64,0,-1.99,0.2214,0,0,-9.426E-05,0,0,1000 -undecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,10116,-64577,139.37,61.04,0,-2.53,0.2446,0,0,-0.00010523,0,0,1000 -dodecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,12114,-69508,148.73,66.45,0,-3.07,0.2678,0,0,-0.0001162,0,0,1000 -tridecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,14115,-74439,158.09,71.85,0,-3.61,0.291,0,0,-0.00012717,0,0,1000 -tetradecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,16114,-79369,167.45,77.25,0,-4.15,0.3142,0,0,-0.00013814,0,0,1000 -pentadecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,18115,-84300,176.81,82.65,0,-4.69,0.3374,0,0,-0.00014911,0,0,1000 -hexadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,20113,-89231,186.17,88.06,0,-5.22,0.3606,0,0,-0.00016008,0,0,1000 -heptadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,22115,-94161,195.53,93.46,0,-5.76,0.3838,0,0,-0.00017105,0,0,1000 -octadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,24113,-99092,204.89,98.87,0,-6.3,0.407,0,0,-0.00018202,0,0,1000 -nonadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,26114,-104023,214.25,104.27,0,-6.84,0.4302,0,0,-0.00019299,0,0,1000 -eicosane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,28115,-108953,223.6,109.67,0,-7.38,0.4534,0,0,-0.00020396,0,0,1000 -heneicosane,NA,C21H44,gas,HOKR98,NA,2006-08-30,CGL,cal,30116,-113884,232.96,115.07,0,-7.92,0.4766,0,0,-0.00021493,0,0,1000 -docosane,NA,C22H46,gas,HOKR98,NA,2006-08-30,CGL,cal,32114,-118815,242.32,120.47,0,-8.46,0.4998,0,0,-0.0002259,0,0,1000 -tricosane,NA,C23H48,gas,HOKR98,NA,2006-08-30,CGL,cal,34115,-123746,251.68,125.88,0,-9,0.523,0,0,-0.00023687,0,0,1000 -tetracosane,NA,C24H50,gas,HOKR98,NA,2006-08-30,CGL,cal,36114,-128676,261.04,131.28,0,-9.54,0.5462,0,0,-0.00024784,0,0,1000 -pentacosane,NA,C25H52,gas,HOKR98,NA,2006-08-30,CGL,cal,38115,-133607,270.4,136.68,0,-10.08,0.5694,0,0,-0.00025881,0,0,1000 -hexacosane,NA,C26H54,gas,HOKR98,NA,2006-08-30,CGL,cal,40113,-138538,279.76,142.09,0,-10.61,0.5926,0,0,-0.00026978,0,0,1000 -heptacosane,NA,C27H56,gas,HOKR98,NA,2006-08-30,CGL,cal,42115,-143468,289.12,147.49,0,-11.15,0.6158,0,0,-0.00028075,0,0,1000 -octacosane,NA,C28H58,gas,HOKR98,NA,2006-08-30,CGL,cal,44113,-148399,298.48,152.9,0,-11.69,0.639,0,0,-0.00029172,0,0,1000 -nonacosane,NA,C29H60,gas,HOKR98,NA,2006-08-30,CGL,cal,46114,-153330,307.84,158.3,0,-12.23,0.6622,0,0,-0.00030269,0,0,1000 -triacontane,NA,C30H62,gas,HOKR98,NA,2006-08-30,CGL,cal,48116,-158260,317.19,163.7,0,-12.77,0.6854,0,0,-0.00031366,0,0,1000 -hentriacontane,NA,C31H64,gas,HOKR98,NA,2006-08-30,CGL,cal,50117,-163191,326.55,169.1,0,-13.31,0.7086,0,0,-0.00032463,0,0,1000 -dotriacontane,NA,C32H66,gas,HOKR98,NA,2006-08-30,CGL,cal,52115,-168122,335.91,174.5,0,-13.85,0.7318,0,0,-0.0003356,0,0,1000 -tritriacontane,NA,C33H68,gas,HOKR98,NA,2006-08-30,CGL,cal,54116,-173053,345.27,179.91,0,-14.39,0.755,0,0,-0.00034657,0,0,1000 -tetratriacontane,NA,C34H70,gas,HOKR98,NA,2006-08-30,CGL,cal,56115,-177983,354.63,185.31,0,-14.93,0.7782,0,0,-0.00035754,0,0,1000 -pentatriacontane,NA,C35H72,gas,HOKR98,NA,2006-08-30,CGL,cal,58116,-182914,363.99,190.71,0,-15.47,0.8014,0,0,-0.00036851,0,0,1000 -hexatriacontane,NA,C36H74,gas,HOKR98,NA,2006-08-30,CGL,cal,60114,-187845,373.35,196.12,0,-16,0.8246,0,0,-0.00037948,0,0,1000 -heptatriacontane,NA,C37H76,gas,HOKR98,NA,2006-08-30,CGL,cal,62116,-192775,382.71,201.52,0,-16.54,0.8478,0,0,-0.00039045,0,0,1000 -octatriacontane,NA,C38H78,gas,HOKR98,NA,2006-08-30,CGL,cal,64114,-197706,392.07,206.93,0,-17.08,0.871,0,0,-0.00040142,0,0,1000 -nonatriacontane,NA,C39H80,gas,HOKR98,NA,2006-08-30,CGL,cal,66115,-202637,401.43,212.33,0,-17.62,0.8942,0,0,-0.00041239,0,0,1000 -tetracontane,NA,C40H82,gas,HOKR98,NA,2006-08-30,CGL,cal,68117,-207567,410.78,217.73,0,-18.16,0.9174,0,0,-0.00042336,0,0,1000 -2-methylpropane,NA,C4H10,gas,HOKR98,NA,2006-08-30,CGL,cal,-4807,-32201,69.77,23.14,0,0.06,0.0866,0,0,-3.083E-05,0,0,1000 -2-methylbutane,NA,C5H12,gas,HOKR98,NA,2006-08-30,CGL,cal,-2919,-36592,81.32,28.55,0,-0.48,0.1098,0,0,-4.18E-05,0,0,1000 -2-methylpentane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,-921,-41523,90.68,33.95,0,-1.01,0.133,0,0,-5.277E-05,0,0,1000 -2-methylhexane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,1081,-46453,100.04,39.35,0,-1.55,0.1562,0,0,-6.374E-05,0,0,1000 -2-methylheptane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,3078,-51384,109.4,44.76,0,-2.09,0.1794,0,0,-7.471E-05,0,0,1000 -2-methyloctane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,5080,-56315,118.76,50.16,0,-2.63,0.2026,0,0,-8.568E-05,0,0,1000 -2-methylnonane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,7082,-61245,128.11,55.56,0,-3.17,0.2258,0,0,-9.665E-05,0,0,1000 -2-methyldecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,9083,-66176,137.47,60.96,0,-3.71,0.249,0,0,-0.00010762,0,0,1000 -2-methylundecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,11081,-71107,146.83,66.36,0,-4.25,0.2722,0,0,-0.00011859,0,0,1000 -2-methyldodecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,13083,-76037,156.19,71.77,0,-4.79,0.2954,0,0,-0.00012956,0,0,1000 -2-methyltridecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,15081,-80968,165.55,77.17,0,-5.33,0.3186,0,0,-0.00014053,0,0,1000 -2-methyltetradecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,17082,-85899,174.91,82.57,0,-5.87,0.3418,0,0,-0.0001515,0,0,1000 -2-methylpentadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,19080,-90830,184.27,87.98,0,-6.4,0.365,0,0,-0.00016247,0,0,1000 -2-methylhexadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,21082,-95760,193.63,93.38,0,-6.94,0.3882,0,0,-0.00017344,0,0,1000 -2-methylheptadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,23080,-100691,202.99,98.79,0,-7.48,0.4114,0,0,-0.00018441,0,0,1000 -2-methyloctadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,25081,-105622,212.35,104.19,0,-8.02,0.4346,0,0,-0.00019538,0,0,1000 -2-methylnonadecane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,27083,-110552,221.7,109.59,0,-8.56,0.4578,0,0,-0.00020635,0,0,1000 -3-methylpentane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,-791,-40982,92.06,33.65,0,-1.62,0.1343,0,0,-5.371E-05,0,0,1000 -3-methylhexane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,1210,-45913,101.42,39.05,0,-2.16,0.1575,0,0,-6.468E-05,0,0,1000 -3-methylheptane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,3208,-50844,110.78,44.45,0,-2.7,0.1807,0,0,-7.565E-05,0,0,1000 -3-methyloctane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,5212,-55775,120.13,49.85,0,-3.24,0.2039,0,0,-8.662E-05,0,0,1000 -3-methylnonane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,7211,-60705,129.49,55.25,0,-3.78,0.2271,0,0,-9.759E-05,0,0,1000 -3-methyldecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,9212,-65636,138.85,60.66,0,-4.32,0.2503,0,0,-0.00010856,0,0,1000 -3-methylundecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,11210,-70567,148.21,66.06,0,-4.86,0.2735,0,0,-0.00011953,0,0,1000 -3-methyldodecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,13212,-75497,157.57,71.46,0,-5.4,0.2967,0,0,-0.0001305,0,0,1000 -3-methyltridecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,15210,-80428,166.93,76.86,0,-5.94,0.3199,0,0,-0.00014147,0,0,1000 -3-methyltetradecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,17211,-85359,176.29,82.26,0,-6.48,0.3431,0,0,-0.00015244,0,0,1000 -3-methylpentadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,19210,-90289,185.65,87.68,0,-7.01,0.3663,0,0,-0.00016341,0,0,1000 -3-methylhexadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,21211,-95220,195.01,93.08,0,-7.55,0.3895,0,0,-0.00017438,0,0,1000 -3-methylheptadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,23209,-100151,204.37,98.48,0,-8.09,0.4127,0,0,-0.00018535,0,0,1000 -3-methyloctadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,25213,-105082,213.72,103.88,0,-8.63,0.4359,0,0,-0.00019632,0,0,1000 -3-methylnonadecane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,27212,-110012,223.08,109.28,0,-9.17,0.4591,0,0,-0.00020729,0,0,1000 -"2,3-dimethylpentane",NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,592,-47512,98.13,38.48,0,-4.35,0.1641,0,0,-6.86E-05,0,0,1000 -4-methylpentane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,4031,-50844,108.02,44.71,0,-3.31,0.1846,0,0,-7.9E-05,0,0,1000 -cyclopropane,NA,C3H6,gas,HOKR98,NA,2006-08-30,CGL,cal,24965,12729,56.78,13.37,0,-4.98,0.0711,0,0,-3.205E-05,0,0,1000 -cyclobutane,NA,C4H8,gas,HOKR98,NA,2006-08-30,CGL,cal,26745,6781,63.46,17.23,0,-7.15,0.0936,0,0,-3.966E-05,0,0,1000 -cyclopentane,NA,C5H10,gas,HOKR98,NA,2006-08-30,CGL,cal,9468,-18260,70.03,19.81,0,-11.57,0.1201,0,0,-4.984E-05,0,0,1000 -cyclohexane,NA,C6H12,gas,HOKR98,NA,2006-08-30,CGL,cal,7644,-29422,71.31,25.28,0,-13.04,0.1456,0,0,-5.722E-05,0,0,1000 -cycloheptane,NA,C7H14,gas,HOKR98,NA,2006-08-30,CGL,cal,15427,-28219,81.85,29.37,0,-15.97,0.1734,0,0,-7.149E-05,0,0,1000 -cyclooctane,NA,C8H16,gas,HOKR98,NA,2006-08-30,CGL,cal,21895,-29730,87.69,33.45,0,-19.06,0.2018,0,0,-8.612E-05,0,0,1000 -methylcyclopentane,NA,C6H12,gas,HOKR98,NA,2006-08-30,CGL,cal,8147,-25970,81.2,26.2,0,-9.91,0.1382,0,0,-5.73E-05,0,0,1000 -methylcyclohexane,NA,C7H14,gas,HOKR98,NA,2006-08-30,CGL,cal,7836,-35667,82.33,32.2,0,-12.05,0.1692,0,0,-6.97E-05,0,0,1000 -toluene,NA,C7H8,gas,HOKR98,NA,2006-08-30,CGL,cal,29471,12053,76.12,24.83,0,-7.04,0.1236,0,0,-5.604E-05,0,0,1000 -"1,2-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,29478,4603,83.71,31.34,0,-3.38,0.1336,0,0,-5.751E-05,0,0,1000 -"1,3-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,28848,4152,84.31,30.06,0,-5.39,0.1363,0,0,-5.834E-05,0,0,1000 -"1,4-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,28998,4302,84.31,30.13,0,-6.09,0.1397,0,0,-6.11E-05,0,0,1000 -"1,2,3-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,29337,-2997,91.3,38.01,0,-0.68,0.1487,0,0,-6.35E-05,0,0,1000 -"1,2,4-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,28446,-3298,93.28,35.74,0,-5.25,0.1572,0,0,-6.612E-05,0,0,1000 -"1,3,5-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,28726,-3901,90.32,35.24,0,-4.23,0.1508,0,0,-6.179E-05,0,0,1000 -"1,2,3,4-tetramethylbenzene",NA,C10H14,gas,HOKR98,NA,2006-08-30,CGL,cal,29190,-10598,98.98,44.91,0,1.98,0.1648,0,0,-6.983E-05,0,0,1000 -pentamethylbenzene,NA,C11H16,gas,HOKR98,NA,2006-08-30,CGL,cal,28900,-18348,106.49,52.02,0,4.62,0.1818,0,0,-7.65E-05,0,0,1000 -hexamethylbenzene,NA,C12H18,gas,HOKR98,NA,2006-08-30,CGL,cal,30297,-25648,109.92,59.37,0,7.22,0.1998,0,0,-8.351E-05,0,0,1000 -benzene,NA,C6H6,gas,HOKR98,NA,2006-08-30,CGL,cal,31003,19804,64.37,19.75,0,-7.78,0.1077,0,0,-5.153E-05,0,0,1000 -ethylbenzene,NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,31049,6953,86.32,30.45,0,-7.08,0.1454,0,0,-6.551E-05,0,0,1000 -n-propylbenzene,NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,33050,2022,95.68,36.4,0,-6.46,0.1662,0,0,-7.529E-05,0,0,1000 -n-butylbenzene,NA,C10H14,gas,HOKR98,NA,2006-08-30,CGL,cal,35048,-2909,105.04,41.53,0,-6.6,0.1854,0,0,-8.042E-05,0,0,1000 -n-pentylbenzene,NA,C11H16,gas,HOKR98,NA,2006-08-30,CGL,cal,37049,-7840,114.4,46.93,0,-7.14,0.2086,0,0,-9.139E-05,0,0,1000 -n-hexylbenzene,NA,C12H18,gas,HOKR98,NA,2006-08-30,CGL,cal,39051,-12770,123.75,52.33,0,-7.68,0.2318,0,0,-0.00010236,0,0,1000 -n-heptylbenzene,NA,C13H20,gas,HOKR98,NA,2006-08-30,CGL,cal,41052,-17701,133.11,57.73,0,-8.22,0.255,0,0,-0.00011333,0,0,1000 -n-octylbenzene,NA,C14H22,gas,HOKR98,NA,2006-08-30,CGL,cal,43050,-22632,142.47,63.14,0,-8.76,0.2782,0,0,-0.0001243,0,0,1000 -n-nonylbenzene,NA,C15H24,gas,HOKR98,NA,2006-08-30,CGL,cal,45052,-27562,151.83,68.54,0,-9.3,0.3014,0,0,-0.00013527,0,0,1000 -n-decylbenzene,NA,C16H26,gas,HOKR98,NA,2006-08-30,CGL,cal,47050,-32493,161.19,73.95,0,-9.83,0.3246,0,0,-0.00014624,0,0,1000 -n-undecylbenzene,NA,C17H28,gas,HOKR98,NA,2006-08-30,CGL,cal,49051,-37424,170.55,79.35,0,-10.37,0.3478,0,0,-0.00015721,0,0,1000 -n-dodecylbenzene,NA,C18H30,gas,HOKR98,NA,2006-08-30,CGL,cal,51050,-42354,179.91,84.75,0,-10.91,0.371,0,0,-0.00016818,0,0,1000 -n-tridecylbenzene,NA,C19H32,gas,HOKR98,NA,2006-08-30,CGL,cal,53051,-47285,189.27,90.16,0,-11.45,0.3942,0,0,-0.00017915,0,0,1000 -n-tetradecylbenzene,NA,C20H34,gas,HOKR98,NA,2006-08-30,CGL,cal,55049,-52216,198.63,95.56,0,-11.99,0.4174,0,0,-0.00019012,0,0,1000 -methanol,NA,CH3OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-38929,-48181,57.32,10.5,0,3.87,0.0241,0,0,-6.2E-06,0,0,1000 -ethanol,NA,C2H5OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-40162,-56044,67.69,15.45,0,2.04,0.0507,0,0,-1.919E-05,0,0,1000 -n-propanol,NA,C3H7OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-38164,-60975,77.05,20.56,0,0.68,0.076,0,0,-3.122E-05,0,0,1000 -n-butanol,NA,C4H9OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-36163,-65906,86.41,25.69,0,-0.38,0.1001,0,0,-4.252E-05,0,0,1000 -n-pentanol,NA,C5H11OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-34165,-70837,95.77,31.09,0,-0.92,0.1233,0,0,-5.349E-05,0,0,1000 -n-hexanol,NA,C6H13OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-32163,-75767,105.13,36.5,0,-1.45,0.1465,0,0,-6.446E-05,0,0,1000 -n-heptanol,NA,C7H15OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-30165,-80698,114.49,41.9,0,-1.99,0.1697,0,0,-7.543E-05,0,0,1000 -n-octanol,NA,C8H17OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-28164,-85629,123.85,47.3,0,-2.53,0.1929,0,0,-8.64E-05,0,0,1000 -n-nonanol,NA,C9H19OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-26165,-90559,133.21,52.7,0,-3.07,0.2161,0,0,-9.737E-05,0,0,1000 -n-decanol,NA,C10H21OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-24164,-95490,142.57,58.11,0,-3.61,0.2393,0,0,-0.00010834,0,0,1000 -n-undecanol,NA,C11H23OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-22166,-100421,151.93,63.51,0,-4.15,0.2625,0,0,-0.00011931,0,0,1000 -n-dodecanol,NA,C12H25OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-20161,-105351,161.28,68.91,0,-4.69,0.2857,0,0,-0.00013028,0,0,1000 -n-tridecanol,NA,C13H27OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-18163,-110282,170.64,74.31,0,-5.23,0.3089,0,0,-0.00014125,0,0,1000 -n-tetradecanol,NA,C14H29OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-16162,-115213,180,79.71,0,-5.77,0.3321,0,0,-0.00015222,0,0,1000 -n-pentadecanol,NA,C15H31OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-14164,-120114,189.36,85.12,0,-6.31,0.3553,0,0,-0.00016319,0,0,1000 -n-hexadecanol,NA,C16H33OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-12162,-125074,198.72,90.53,0,-6.84,0.3785,0,0,-0.00017416,0,0,1000 -n-heptadecanol,NA,C17H35OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-10164,-130005,208.08,95.93,0,-7.38,0.4017,0,0,-0.00018513,0,0,1000 -n-octadecanol,NA,C18H37OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-8163,-134936,217.44,101.33,0,-7.92,0.4249,0,0,-0.0001961,0,0,1000 -n-nonadecanol,NA,C19H39OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-6164,-139866,226.8,106.73,0,-8.46,0.4481,0,0,-0.00020707,0,0,1000 -n-eicosanol,NA,C20H41OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-4163,-144797,236.16,112.14,0,-9,0.4713,0,0,-0.00021804,0,0,1000 -methanethiol,NA,CH3SH,gas,HOKR98,NA,2006-08-30,CGL,cal,-2568,-5645,61.18,12.01,0,4.88,0.0266,0,0,-9.03E-06,0,0,1000 -ethanethiol,NA,C2H5SH,gas,HOKR98,NA,2006-08-30,CGL,cal,-1368,-11183,71.18,17.44,0,4.43,0.0494,0,0,-1.929E-05,0,0,1000 -n-propanethiol,NA,C3H7SH,gas,HOKR98,NA,2006-08-30,CGL,cal,633,-16114,80.54,22.67,0,4.2,0.0698,0,0,-2.629E-05,0,0,1000 -n-butanethiol,NA,C4H9SH,gas,HOKR98,NA,2006-08-30,CGL,cal,2631,-21045,89.9,28.24,0,4.91,0.087,0,0,-2.94E-05,0,0,1000 -n-pentanethiol,NA,C5H11SH,gas,HOKR98,NA,2006-08-30,CGL,cal,4633,-25976,99.26,33.75,0,5.07,0.1075,0,0,-3.793E-05,0,0,1000 -n-hexanethiol,NA,C6H13SH,gas,HOKR98,NA,2006-08-30,CGL,cal,6631,-30906,108.62,39.11,0,4.43,0.1309,0,0,-4.892E-05,0,0,1000 -n-heptanethiol,NA,C7H15SH,gas,HOKR98,NA,2006-08-30,CGL,cal,8632,-35837,117.98,44.51,0,3.89,0.1541,0,0,-5.989E-05,0,0,1000 -n-octanethiol,NA,C8H17SH,gas,HOKR98,NA,2006-08-30,CGL,cal,10630,-40768,127.34,49.91,0,3.35,0.1773,0,0,-7.086E-05,0,0,1000 -n-nonanethiol,NA,C9H19SH,gas,HOKR98,NA,2006-08-30,CGL,cal,12632,-45698,136.7,55.31,0,2.81,0.2005,0,0,-8.183E-05,0,0,1000 -n-decanethiol,NA,C10H21SH,gas,HOKR98,NA,2006-08-30,CGL,cal,14630,-50629,146.06,60.72,0,2.27,0.2237,0,0,-9.28E-05,0,0,1000 -n-undecanethiol,NA,C11H23SH,gas,HOKR98,NA,2006-08-30,CGL,cal,16631,-55560,155.42,66.12,0,1.73,0.2469,0,0,-0.00010377,0,0,1000 -n-dodecanethiol,NA,C12H25SH,gas,HOKR98,NA,2006-08-30,CGL,cal,18633,-60490,164.77,71.52,0,1.19,0.2701,0,0,-0.00011474,0,0,1000 -n-tridecanethiol,NA,C13H27SH,gas,HOKR98,NA,2006-08-30,CGL,cal,20634,-65421,174.13,76.92,0,0.65,0.2933,0,0,-0.00012571,0,0,1000 -n-tetradecanethiol,NA,C14H29SH,gas,HOKR98,NA,2006-08-30,CGL,cal,22632,-70352,183.49,82.32,0,0.11,0.3165,0,0,-0.00013668,0,0,1000 -n-pentadecanethiol,NA,C15H31SH,gas,HOKR98,NA,2006-08-30,CGL,cal,24634,-75283,192.85,87.73,0,-0.43,0.3397,0,0,-0.00014765,0,0,1000 -n-hexadecanethiol,NA,C16H33SH,gas,HOKR98,NA,2006-08-30,CGL,cal,26632,-80213,202.21,93.14,0,-0.96,0.3629,0,0,-0.00015862,0,0,1000 -n-heptadecanethiol,NA,C17H35SH,gas,HOKR98,NA,2006-08-30,CGL,cal,28633,-85144,211.57,98.54,0,-1.5,0.3861,0,0,-0.00016959,0,0,1000 -n-octadecanethiol,NA,C18H37SH,gas,HOKR98,NA,2006-08-30,CGL,cal,30631,-90075,220.93,103.94,0,-2.04,0.4093,0,0,-0.00018056,0,0,1000 -n-nonadecanethiol,NA,C19H39SH,gas,HOKR98,NA,2006-08-30,CGL,cal,32633,-95005,230.29,109.34,0,-2.58,0.4325,0,0,-0.00019153,0,0,1000 -n-eicosanethiol,NA,C20H41SH,gas,HOKR98,NA,2006-08-30,CGL,cal,34631,-99936,239.65,114.75,0,-3.12,0.4557,0,0,-0.0002025,0,0,1000 -thiophenol,NA,C6H6S,gas,HOKR98,NA,2006-08-30,CGL,cal,35525,26864,80.54,25.11,0,-3.32,0.1113,0,0,-5.35E-05,0,0,1000 -acetone,NA,C3H6O,gas,HOKR98,NA,2006-08-30,CGL,cal,-36463,-51910,70.52,17.86,0,3.2,0.0548,0,0,-1.89E-05,0,0,1000 -2-butanone,NA,C4H8O,gas,HOKR98,NA,2006-08-30,CGL,cal,-35189,-57130,81.35,24.56,0,5.77,0.0705,0,0,-2.51E-05,0,0,1000 -ethylacetate,NA,C4H8O2,gas,HOKR98,NA,2006-08-30,CGL,cal,-79477,-106006,90.47,27.05,0,5.05,0.0834,0,0,-3.22E-05,0,0,1000 -pyridine,NA,C5H5N,gas,HOKR98,NA,2006-08-30,CGL,cal,44987,32995,67.62,18.71,0,-6.41,0.098,0,0,-4.61E-05,0,0,1000 -3-methylpyridine,NA,C6H7N,gas,HOKR98,NA,2006-08-30,CGL,cal,44105,25244,77.19,23.79,0,-5.75,0.1143,0,0,-5.1E-05,0,0,1000 -carbazole,NA,C12H9N,gas,HOKR98,NA,2006-08-30,CGL,cal,80714,54700,92.66,42.05,0,-11.36,0.2105,0,0,-0.0001052,0,0,1000 -quinoline,NA,C9H7N,gas,HOKR98,NA,2006-08-30,CGL,cal,66513,47926,82.22,30.88,0,-9.82,0.1599,0,0,-7.84E-05,0,0,1000 -"carbon disulfide",NA,CS2,gas,Ric01,NA,2006-09-01,CGL,cal,16093,28064,56.84,10.91,0,8.03,0.012,-61900,0,0,0,0,1000 -2-propanethiol,NA,C3H8S,gas,Ric01,NA,2006-09-01,CGL,cal,-760,-18231,78.11,22.97,0,3.45,0.0748,0,0,-3.131E-05,0,0,1000 -2-butanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,1780,-22622,87.47,28.52,0,3.63,0.0955,0,0,-4.029E-05,0,0,1000 -2-methyl-1-propanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,2012,-22643,86.62,28.31,0,2.58,0.0996,0,0,-4.461E-05,0,0,1000 -2-methyl-2-propanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,524,-25884,80.74,28.92,0,2.44,0.1022,0,0,-4.485E-05,0,0,1000 -2-methyl-1-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4552,-27034,95.98,33.17,0,1.75,0.1201,0,0,-4.939E-05,0,0,1000 -2-methyl-2-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,2961,-29725,92.29,34.31,0,3.24,0.1193,0,0,-5.062E-05,0,0,1000 -3-methyl-1-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4012,-27574,95.98,33.47,0,2.36,0.1188,0,0,-4.845E-05,0,0,1000 -3-methyl-2-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,3158,-29152,93.55,33.75,0,2.64,0.1185,0,0,-4.751E-05,0,0,1000 -"2,2-dimethyl-1-propanethiol",NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,3372,-30065,89.77,33.4,0,1.24,0.1237,0,0,-5.307E-05,0,0,1000 -2-methyl-2-pentanethiol,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,4960,-34656,101.65,39.71,0,2.77,0.1422,0,0,-6.135E-05,0,0,1000 -"2,3-dimethyl-2-butanethiol",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5881,-34716,98.36,39.56,0,2.28,0.1422,0,0,-5.758E-05,0,0,1000 -cyclopentanethiol,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,13755,-11381,86.38,25.78,0,-6.09,0.1224,0,0,-5.203E-05,0,0,1000 -cyclohexanethiol,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,11816,-22805,87.17,31.82,0,-6.07,0.1422,0,0,-5.066E-05,0,0,1000 -benzenethiol,NA,C6H6S,gas,Ric01,NA,2006-09-01,CGL,cal,35612,26941,80.51,25.16,0,-3.18,0.1109,0,0,-5.316E-05,0,0,1000 -phenylmethanethiol,NA,C7H8S,gas,Ric01,NA,2006-09-01,CGL,cal,37858,22257,89.87,30.78,0,-3.22,0.1327,0,0,-6.263E-05,0,0,1000 -2-thiapropane,NA,C2H6S,gas,Ric01,NA,2006-09-01,CGL,cal,1695,-8970,68.33,17.69,0,5.72,0.0448,0,0,-1.559E-05,0,0,1000 -2-thiabutane,NA,C3H8S,gas,Ric01,NA,2006-09-01,CGL,cal,2484,-14508,79.72,22.7,0,4.79,0.068,0,0,-2.655E-05,0,0,1000 -2-thiapentane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,4484,-19438,89.08,28.04,0,4.75,0.0876,0,0,-3.181E-05,0,0,1000 -2-thiahexane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,6484,-24369,98.44,33.06,0,4.28,0.1084,0,0,-3.987E-05,0,0,1000 -2-thiaheptane,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,8484,-29300,107.8,38.47,0,3.75,0.1316,0,0,-5.084E-05,0,0,1000 -2-thiaoctane,NA,C7H16S,gas,Ric01,NA,2006-09-01,CGL,cal,10484,-34230,117.16,43.87,0,3.21,0.1548,0,0,-6.181E-05,0,0,1000 -2-thianonane,NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,12484,-39161,126.52,49.27,0,2.67,0.178,0,0,-7.278E-05,0,0,1000 -2-thiadecane,NA,C9H20S,gas,Ric01,NA,2006-09-01,CGL,cal,14484,-44092,135.87,54.67,0,2.13,0.2012,0,0,-8.375E-05,0,0,1000 -2-thiaundecane,NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,16484,-49022,145.23,60.08,0,1.59,0.2244,0,0,-9.472E-05,0,0,1000 -3-thiapentane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,4095,-20045,88.35,27.94,0,4.32,0.09,0,0,-3.617E-05,0,0,1000 -3-thiahexane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,5684,-24976,99.08,33.08,0,3.86,0.112,0,0,-4.693E-05,0,0,1000 -4-thiaheptane,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,8095,-29907,107.07,38.48,0,3.32,0.1352,0,0,-5.79E-05,0,0,1000 -4-thiaoctane,NA,C7H16S,gas,Ric01,NA,2006-09-01,CGL,cal,9684,-34837,117.8,43.89,0,2.78,0.1584,0,0,-6.887E-05,0,0,1000 -5-thianonane,NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,12094,-39768,125.79,49.29,0,2.24,0.1816,0,0,-7.984E-05,0,0,1000 -5-thiadecane,NA,C9H20S,gas,Ric01,NA,2006-09-01,CGL,cal,13684,-44699,136.52,54.69,0,1.7,0.2048,0,0,-9.081E-05,0,0,1000 -6-thiaundecane,NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,16094,-49630,144.51,60.09,0,1.16,0.228,0,0,-0.00010178,0,0,1000 -3-methyl-2-thiabutane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,3093,-21556,86.64,28.71,0,4.99,0.0898,0,0,-3.434E-05,0,0,1000 -"3,3-dimethyl-2-thiabutane",NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4374,-29209,89.28,34.5,0,3.61,0.1183,0,0,-4.934E-05,0,0,1000 -2-methyl-3-thiapentane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4292,-27094,96.65,34.11,0,4.45,0.113,0,0,-4.531E-05,0,0,1000 -"2,4-dimethyl-3-thiapentane",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5313,-34142,102.19,40.53,0,3.77,0.1422,0,0,-6.339E-05,0,0,1000 -"2,2-dimethyl-3-thiapentane",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5576,-34747,99.28,39.9,0,3.14,0.1412,0,0,-6.007E-05,0,0,1000 -"2,6-dimethyl-4-thiaheptane",NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,10854,-42966,119.22,49.2,0,1.27,0.1824,0,0,-7.255E-05,0,0,1000 -"2,2,4,4-tetramethyl-3-thiapentane",NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,13798,-43826,107.47,51.3,0,1.5,0.1918,0,0,-8.309E-05,0,0,1000 -"2,8-dimethyl-5-thianonane",NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,14854,-52827,137.94,59.75,0,0.27,0.2276,0,0,-9.428E-05,0,0,1000 -thiacyclopropane,NA,C2H4S,gas,Ric01,NA,2006-09-01,CGL,cal,23187,19651,61.01,12.85,0,-0.7,0.053,0,0,-2.53E-05,0,0,1000 -thiacyclobutane,NA,C3H6S,gas,Ric01,NA,2006-09-01,CGL,cal,26043,14911,68.14,16.55,0,-3,0.0753,0,0,-3.26E-05,0,0,1000 -thiacyclopentane,NA,C4H8S,gas,Ric01,NA,2006-09-01,CGL,cal,11408,-7716,73.94,20.77,0,-6.1,0.103,0,0,-4.32E-05,0,0,1000 -thiacyclohexane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,12749,-15106,77.26,25.78,0,-10.8,0.14,0,0,-5.81E-05,0,0,1000 -thiacycloheptane,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,20161,-14660,86.5,29.24,0,-20,0.1895,0,0,-8.17E-05,0,0,1000 -2-methylthiacyclopentane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,10836,-15194,83.38,27.19,0,-4.44,0.1212,0,0,-5.065E-05,0,0,1000 -3-methylthiacyclopentane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,12045,-14230,82.56,27.19,0,-4.44,0.1212,0,0,-5.065E-05,0,0,1000 -cyclopentyl-1-thiaethane,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,16763,-15819,94.01,31.38,0,-5.78,0.1426,0,0,-6.025E-05,0,0,1000 -"2,3-dithiabutane",NA,C2H6S2,gas,Ric01,NA,2006-09-01,CGL,cal,2687,-6998,79.28,22.53,0,8.9,0.0515,0,0,-1.943E-05,0,0,1000 -"2,3-dithiapentane",NA,C3H8S2,gas,Ric01,NA,2006-09-01,CGL,cal,3886,-12536,89.29,27.87,0,8.82,0.0718,0,0,-2.65E-05,0,0,1000 -"3,4-dithiahexane",NA,C4H10S2,gas,Ric01,NA,2006-09-01,CGL,cal,5085,-18074,99.3,33.25,0,8.61,0.0931,0,0,-3.51E-05,0,0,1000 -"3,4-dithiaheptane",NA,C5H12S2,gas,Ric01,NA,2006-09-01,CGL,cal,7085,-23004,108.66,38.57,0,8.26,0.115,0,0,-4.47E-05,0,0,1000 -"4,5-dithiaoctane",NA,C6H14S2,gas,Ric01,NA,2006-09-01,CGL,cal,9085,-27935,118.02,44.29,0,7.81,0.1387,0,0,-5.486E-05,0,0,1000 -"4,5-dithianonane",NA,C7H16S2,gas,Ric01,NA,2006-09-01,CGL,cal,11084,-32866,127.38,49.69,0,7.27,0.1619,0,0,-6.583E-05,0,0,1000 -"5,6-dithiadecane",NA,C8H18S2,gas,Ric01,NA,2006-09-01,CGL,cal,13085,-37796,136.74,55.09,0,6.73,0.1851,0,0,-7.68E-05,0,0,1000 -"5,6-dithiaundecane",NA,C9H20S2,gas,Ric01,NA,2006-09-01,CGL,cal,15087,-42727,146.09,60.49,0,6.19,0.2083,0,0,-8.777E-05,0,0,1000 -"6,7-dithiadodecane",NA,C10H22S2,gas,Ric01,NA,2006-09-01,CGL,cal,17087,-47658,155.45,65.89,0,5.65,0.2315,0,0,-9.874E-05,0,0,1000 -thiophene,NA,C4H4S,gas,Ric01,NA,2006-09-01,CGL,cal,30017,27344,66.65,17.5,0,-3.12,0.0813,0,0,-4.068E-05,0,0,1000 -2-methylthiophene,NA,C5H6S,gas,Ric01,NA,2006-09-01,CGL,cal,29469,20047,76.62,22.84,0,-1.48,0.0945,0,0,-4.338E-05,0,0,1000 -3-methylthiophene,NA,C5H6S,gas,Ric01,NA,2006-09-01,CGL,cal,29183,19812,76.79,22.74,0,-1.86,0.0961,0,0,-4.558E-05,0,0,1000 -"2,5-dimethylthiophene",NA,C6H8S,gas,Ric01,NA,2006-09-01,CGL,cal,29362,12452,84.11,28.17,0,0.16,0.1077,0,0,-4.608E-05,0,0,1000 -2-isopropylthiophene,NA,C7H10S,gas,Ric01,NA,2006-09-01,CGL,cal,32197,8587,94.24,33.47,0,-3.01,0.1407,0,0,-6.157E-05,0,0,1000 +methane,CH4,CH4,gas,WEP+82,Kel60,1987-12-15,CGL,cal,-12122.4,-17880,44.518,NA,0,5.65,0.01144,-46000,0,0,0,0,-1500 +"carbon monoxide",CO,CO,gas,Sho93.1,NA,1993-03-18,CGL,cal,-32784,-26416,47.245,6.965,0,6.79,0.00098,-11000,0,0,0,0,-5000 +ethylene,C2H4,C2H4,gas,Sho93.1,NA,1993-09-22,CGL,cal,16280,12500,52.45,10.41,0,8.35,0.00015,-229000,0,0,0,0,-1000 +phenol,C6H6O,C6H6O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-7860,-23030,75.4,24.5,0,30.424,0.027016,-1243100,0,0,0,0,-1000 +ortho-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-8860,-30740,85.5,30.9,0,33.455,0.037071,-1208800,0,0,0,0,-1000 +meta-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-9690,-31630,85.3,29.2,0,33.367,0.037017,-1347200,0,0,0,0,-1000 +para-cresol,C7H8O,C7H8O,gas,DSM+97.1,NA,1997-11-20,CGL,cal,-7380,-29970,83.2,29.5,0,32.661,0.037582,-1278200,0,0,0,0,-1000 +"2,3-dimethylphenol","2,3DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-6884,-37996,87.2,38.1,0,38.808,0.047072,-1312900,0,0,0,0,-1000 +"2,4-dimethylphenol","2,4DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-9393,-38296,94.6,36.6,0,36.342,0.047637,-1243900,0,0,0,0,-1000 +"2,5-dimethylphenol","2,5DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7951,-38296,89.7,36.6,0,37.288,0.047072,-1312900,0,0,0,0,-1000 +"2,6-dimethylphenol","2,6DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7757,-37996,90.1,38.1,0,37.236,0.047126,-1174500,0,0,0,0,-1000 +"3,4-dimethylphenol","3,4DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-7656,-38296,88.8,36.6,0,37.914,0.047583,-1382300,0,0,0,0,-1000 +"3,5-dimethylphenol","3,5DMP",C6H3OHCH3CH3,gas,DSM+97.2,NA,2006-08-27,CGL,cal,-8078,-38296,88.2,35.4,0,37.67,0.047018,-1451300,0,0,0,0,-1000 +ethane,NA,C2H6,gas,HOKR98,NA,2006-08-30,CGL,cal,-7887,-20201,55.14,12.51,0,1.59,0.0404,0,0,-1.263E-05,0,0,-1000 +propane,NA,C3H8,gas,HOKR98,NA,2006-08-30,CGL,cal,-5886,-25132,64.5,17.58,0,0.13,0.0659,0,0,-2.475E-05,0,0,-1000 +butane,NA,C4H10,gas,HOKR98,NA,2006-08-30,CGL,cal,-3887,-30062,73.86,23.53,0,0.97,0.0854,0,0,-3.264E-05,0,0,-1000 +pentane,NA,C5H12,gas,HOKR98,NA,2006-08-30,CGL,cal,-1886,-34993,83.22,28.65,0,0.67,0.1056,0,0,-3.939E-05,0,0,-1000 +hexane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,112,-39924,92.58,34.03,0,0.1,0.1289,0,0,-5.062E-05,0,0,-1000 +heptane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,2114,-44854,101.94,39.44,0,-0.37,0.1518,0,0,-6.135E-05,0,0,-1000 +octane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,4112,-49785,111.3,44.84,0,-0.91,0.175,0,0,-7.232E-05,0,0,-1000 +nonane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,6113,-54716,120.66,50.24,0,-1.45,0.1982,0,0,-8.329E-05,0,0,-1000 +decane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,8115,-59646,130.01,55.64,0,-1.99,0.2214,0,0,-9.426E-05,0,0,-1000 +undecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,10116,-64577,139.37,61.04,0,-2.53,0.2446,0,0,-0.00010523,0,0,-1000 +dodecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,12114,-69508,148.73,66.45,0,-3.07,0.2678,0,0,-0.0001162,0,0,-1000 +tridecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,14115,-74439,158.09,71.85,0,-3.61,0.291,0,0,-0.00012717,0,0,-1000 +tetradecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,16114,-79369,167.45,77.25,0,-4.15,0.3142,0,0,-0.00013814,0,0,-1000 +pentadecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,18115,-84300,176.81,82.65,0,-4.69,0.3374,0,0,-0.00014911,0,0,-1000 +hexadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,20113,-89231,186.17,88.06,0,-5.22,0.3606,0,0,-0.00016008,0,0,-1000 +heptadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,22115,-94161,195.53,93.46,0,-5.76,0.3838,0,0,-0.00017105,0,0,-1000 +octadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,24113,-99092,204.89,98.87,0,-6.3,0.407,0,0,-0.00018202,0,0,-1000 +nonadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,26114,-104023,214.25,104.27,0,-6.84,0.4302,0,0,-0.00019299,0,0,-1000 +eicosane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,28115,-108953,223.6,109.67,0,-7.38,0.4534,0,0,-0.00020396,0,0,-1000 +heneicosane,NA,C21H44,gas,HOKR98,NA,2006-08-30,CGL,cal,30116,-113884,232.96,115.07,0,-7.92,0.4766,0,0,-0.00021493,0,0,-1000 +docosane,NA,C22H46,gas,HOKR98,NA,2006-08-30,CGL,cal,32114,-118815,242.32,120.47,0,-8.46,0.4998,0,0,-0.0002259,0,0,-1000 +tricosane,NA,C23H48,gas,HOKR98,NA,2006-08-30,CGL,cal,34115,-123746,251.68,125.88,0,-9,0.523,0,0,-0.00023687,0,0,-1000 +tetracosane,NA,C24H50,gas,HOKR98,NA,2006-08-30,CGL,cal,36114,-128676,261.04,131.28,0,-9.54,0.5462,0,0,-0.00024784,0,0,-1000 +pentacosane,NA,C25H52,gas,HOKR98,NA,2006-08-30,CGL,cal,38115,-133607,270.4,136.68,0,-10.08,0.5694,0,0,-0.00025881,0,0,-1000 +hexacosane,NA,C26H54,gas,HOKR98,NA,2006-08-30,CGL,cal,40113,-138538,279.76,142.09,0,-10.61,0.5926,0,0,-0.00026978,0,0,-1000 +heptacosane,NA,C27H56,gas,HOKR98,NA,2006-08-30,CGL,cal,42115,-143468,289.12,147.49,0,-11.15,0.6158,0,0,-0.00028075,0,0,-1000 +octacosane,NA,C28H58,gas,HOKR98,NA,2006-08-30,CGL,cal,44113,-148399,298.48,152.9,0,-11.69,0.639,0,0,-0.00029172,0,0,-1000 +nonacosane,NA,C29H60,gas,HOKR98,NA,2006-08-30,CGL,cal,46114,-153330,307.84,158.3,0,-12.23,0.6622,0,0,-0.00030269,0,0,-1000 +triacontane,NA,C30H62,gas,HOKR98,NA,2006-08-30,CGL,cal,48116,-158260,317.19,163.7,0,-12.77,0.6854,0,0,-0.00031366,0,0,-1000 +hentriacontane,NA,C31H64,gas,HOKR98,NA,2006-08-30,CGL,cal,50117,-163191,326.55,169.1,0,-13.31,0.7086,0,0,-0.00032463,0,0,-1000 +dotriacontane,NA,C32H66,gas,HOKR98,NA,2006-08-30,CGL,cal,52115,-168122,335.91,174.5,0,-13.85,0.7318,0,0,-0.0003356,0,0,-1000 +tritriacontane,NA,C33H68,gas,HOKR98,NA,2006-08-30,CGL,cal,54116,-173053,345.27,179.91,0,-14.39,0.755,0,0,-0.00034657,0,0,-1000 +tetratriacontane,NA,C34H70,gas,HOKR98,NA,2006-08-30,CGL,cal,56115,-177983,354.63,185.31,0,-14.93,0.7782,0,0,-0.00035754,0,0,-1000 +pentatriacontane,NA,C35H72,gas,HOKR98,NA,2006-08-30,CGL,cal,58116,-182914,363.99,190.71,0,-15.47,0.8014,0,0,-0.00036851,0,0,-1000 +hexatriacontane,NA,C36H74,gas,HOKR98,NA,2006-08-30,CGL,cal,60114,-187845,373.35,196.12,0,-16,0.8246,0,0,-0.00037948,0,0,-1000 +heptatriacontane,NA,C37H76,gas,HOKR98,NA,2006-08-30,CGL,cal,62116,-192775,382.71,201.52,0,-16.54,0.8478,0,0,-0.00039045,0,0,-1000 +octatriacontane,NA,C38H78,gas,HOKR98,NA,2006-08-30,CGL,cal,64114,-197706,392.07,206.93,0,-17.08,0.871,0,0,-0.00040142,0,0,-1000 +nonatriacontane,NA,C39H80,gas,HOKR98,NA,2006-08-30,CGL,cal,66115,-202637,401.43,212.33,0,-17.62,0.8942,0,0,-0.00041239,0,0,-1000 +tetracontane,NA,C40H82,gas,HOKR98,NA,2006-08-30,CGL,cal,68117,-207567,410.78,217.73,0,-18.16,0.9174,0,0,-0.00042336,0,0,-1000 +2-methylpropane,NA,C4H10,gas,HOKR98,NA,2006-08-30,CGL,cal,-4807,-32201,69.77,23.14,0,0.06,0.0866,0,0,-3.083E-05,0,0,-1000 +2-methylbutane,NA,C5H12,gas,HOKR98,NA,2006-08-30,CGL,cal,-2919,-36592,81.32,28.55,0,-0.48,0.1098,0,0,-4.18E-05,0,0,-1000 +2-methylpentane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,-921,-41523,90.68,33.95,0,-1.01,0.133,0,0,-5.277E-05,0,0,-1000 +2-methylhexane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,1081,-46453,100.04,39.35,0,-1.55,0.1562,0,0,-6.374E-05,0,0,-1000 +2-methylheptane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,3078,-51384,109.4,44.76,0,-2.09,0.1794,0,0,-7.471E-05,0,0,-1000 +2-methyloctane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,5080,-56315,118.76,50.16,0,-2.63,0.2026,0,0,-8.568E-05,0,0,-1000 +2-methylnonane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,7082,-61245,128.11,55.56,0,-3.17,0.2258,0,0,-9.665E-05,0,0,-1000 +2-methyldecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,9083,-66176,137.47,60.96,0,-3.71,0.249,0,0,-0.00010762,0,0,-1000 +2-methylundecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,11081,-71107,146.83,66.36,0,-4.25,0.2722,0,0,-0.00011859,0,0,-1000 +2-methyldodecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,13083,-76037,156.19,71.77,0,-4.79,0.2954,0,0,-0.00012956,0,0,-1000 +2-methyltridecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,15081,-80968,165.55,77.17,0,-5.33,0.3186,0,0,-0.00014053,0,0,-1000 +2-methyltetradecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,17082,-85899,174.91,82.57,0,-5.87,0.3418,0,0,-0.0001515,0,0,-1000 +2-methylpentadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,19080,-90830,184.27,87.98,0,-6.4,0.365,0,0,-0.00016247,0,0,-1000 +2-methylhexadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,21082,-95760,193.63,93.38,0,-6.94,0.3882,0,0,-0.00017344,0,0,-1000 +2-methylheptadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,23080,-100691,202.99,98.79,0,-7.48,0.4114,0,0,-0.00018441,0,0,-1000 +2-methyloctadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,25081,-105622,212.35,104.19,0,-8.02,0.4346,0,0,-0.00019538,0,0,-1000 +2-methylnonadecane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,27083,-110552,221.7,109.59,0,-8.56,0.4578,0,0,-0.00020635,0,0,-1000 +3-methylpentane,NA,C6H14,gas,HOKR98,NA,2006-08-30,CGL,cal,-791,-40982,92.06,33.65,0,-1.62,0.1343,0,0,-5.371E-05,0,0,-1000 +3-methylhexane,NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,1210,-45913,101.42,39.05,0,-2.16,0.1575,0,0,-6.468E-05,0,0,-1000 +3-methylheptane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,3208,-50844,110.78,44.45,0,-2.7,0.1807,0,0,-7.565E-05,0,0,-1000 +3-methyloctane,NA,C9H20,gas,HOKR98,NA,2006-08-30,CGL,cal,5212,-55775,120.13,49.85,0,-3.24,0.2039,0,0,-8.662E-05,0,0,-1000 +3-methylnonane,NA,C10H22,gas,HOKR98,NA,2006-08-30,CGL,cal,7211,-60705,129.49,55.25,0,-3.78,0.2271,0,0,-9.759E-05,0,0,-1000 +3-methyldecane,NA,C11H24,gas,HOKR98,NA,2006-08-30,CGL,cal,9212,-65636,138.85,60.66,0,-4.32,0.2503,0,0,-0.00010856,0,0,-1000 +3-methylundecane,NA,C12H26,gas,HOKR98,NA,2006-08-30,CGL,cal,11210,-70567,148.21,66.06,0,-4.86,0.2735,0,0,-0.00011953,0,0,-1000 +3-methyldodecane,NA,C13H28,gas,HOKR98,NA,2006-08-30,CGL,cal,13212,-75497,157.57,71.46,0,-5.4,0.2967,0,0,-0.0001305,0,0,-1000 +3-methyltridecane,NA,C14H30,gas,HOKR98,NA,2006-08-30,CGL,cal,15210,-80428,166.93,76.86,0,-5.94,0.3199,0,0,-0.00014147,0,0,-1000 +3-methyltetradecane,NA,C15H32,gas,HOKR98,NA,2006-08-30,CGL,cal,17211,-85359,176.29,82.26,0,-6.48,0.3431,0,0,-0.00015244,0,0,-1000 +3-methylpentadecane,NA,C16H34,gas,HOKR98,NA,2006-08-30,CGL,cal,19210,-90289,185.65,87.68,0,-7.01,0.3663,0,0,-0.00016341,0,0,-1000 +3-methylhexadecane,NA,C17H36,gas,HOKR98,NA,2006-08-30,CGL,cal,21211,-95220,195.01,93.08,0,-7.55,0.3895,0,0,-0.00017438,0,0,-1000 +3-methylheptadecane,NA,C18H38,gas,HOKR98,NA,2006-08-30,CGL,cal,23209,-100151,204.37,98.48,0,-8.09,0.4127,0,0,-0.00018535,0,0,-1000 +3-methyloctadecane,NA,C19H40,gas,HOKR98,NA,2006-08-30,CGL,cal,25213,-105082,213.72,103.88,0,-8.63,0.4359,0,0,-0.00019632,0,0,-1000 +3-methylnonadecane,NA,C20H42,gas,HOKR98,NA,2006-08-30,CGL,cal,27212,-110012,223.08,109.28,0,-9.17,0.4591,0,0,-0.00020729,0,0,-1000 +"2,3-dimethylpentane",NA,C7H16,gas,HOKR98,NA,2006-08-30,CGL,cal,592,-47512,98.13,38.48,0,-4.35,0.1641,0,0,-6.86E-05,0,0,-1000 +4-methylpentane,NA,C8H18,gas,HOKR98,NA,2006-08-30,CGL,cal,4031,-50844,108.02,44.71,0,-3.31,0.1846,0,0,-7.9E-05,0,0,-1000 +cyclopropane,NA,C3H6,gas,HOKR98,NA,2006-08-30,CGL,cal,24965,12729,56.78,13.37,0,-4.98,0.0711,0,0,-3.205E-05,0,0,-1000 +cyclobutane,NA,C4H8,gas,HOKR98,NA,2006-08-30,CGL,cal,26745,6781,63.46,17.23,0,-7.15,0.0936,0,0,-3.966E-05,0,0,-1000 +cyclopentane,NA,C5H10,gas,HOKR98,NA,2006-08-30,CGL,cal,9468,-18260,70.03,19.81,0,-11.57,0.1201,0,0,-4.984E-05,0,0,-1000 +cyclohexane,NA,C6H12,gas,HOKR98,NA,2006-08-30,CGL,cal,7644,-29422,71.31,25.28,0,-13.04,0.1456,0,0,-5.722E-05,0,0,-1000 +cycloheptane,NA,C7H14,gas,HOKR98,NA,2006-08-30,CGL,cal,15427,-28219,81.85,29.37,0,-15.97,0.1734,0,0,-7.149E-05,0,0,-1000 +cyclooctane,NA,C8H16,gas,HOKR98,NA,2006-08-30,CGL,cal,21895,-29730,87.69,33.45,0,-19.06,0.2018,0,0,-8.612E-05,0,0,-1000 +methylcyclopentane,NA,C6H12,gas,HOKR98,NA,2006-08-30,CGL,cal,8147,-25970,81.2,26.2,0,-9.91,0.1382,0,0,-5.73E-05,0,0,-1000 +methylcyclohexane,NA,C7H14,gas,HOKR98,NA,2006-08-30,CGL,cal,7836,-35667,82.33,32.2,0,-12.05,0.1692,0,0,-6.97E-05,0,0,-1000 +toluene,NA,C7H8,gas,HOKR98,NA,2006-08-30,CGL,cal,29471,12053,76.12,24.83,0,-7.04,0.1236,0,0,-5.604E-05,0,0,-1000 +"1,2-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,29478,4603,83.71,31.34,0,-3.38,0.1336,0,0,-5.751E-05,0,0,-1000 +"1,3-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,28848,4152,84.31,30.06,0,-5.39,0.1363,0,0,-5.834E-05,0,0,-1000 +"1,4-dimethylbenzene",NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,28998,4302,84.31,30.13,0,-6.09,0.1397,0,0,-6.11E-05,0,0,-1000 +"1,2,3-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,29337,-2997,91.3,38.01,0,-0.68,0.1487,0,0,-6.35E-05,0,0,-1000 +"1,2,4-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,28446,-3298,93.28,35.74,0,-5.25,0.1572,0,0,-6.612E-05,0,0,-1000 +"1,3,5-trimethylbenzene",NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,28726,-3901,90.32,35.24,0,-4.23,0.1508,0,0,-6.179E-05,0,0,-1000 +"1,2,3,4-tetramethylbenzene",NA,C10H14,gas,HOKR98,NA,2006-08-30,CGL,cal,29190,-10598,98.98,44.91,0,1.98,0.1648,0,0,-6.983E-05,0,0,-1000 +pentamethylbenzene,NA,C11H16,gas,HOKR98,NA,2006-08-30,CGL,cal,28900,-18348,106.49,52.02,0,4.62,0.1818,0,0,-7.65E-05,0,0,-1000 +hexamethylbenzene,NA,C12H18,gas,HOKR98,NA,2006-08-30,CGL,cal,30297,-25648,109.92,59.37,0,7.22,0.1998,0,0,-8.351E-05,0,0,-1000 +benzene,NA,C6H6,gas,HOKR98,NA,2006-08-30,CGL,cal,31003,19804,64.37,19.75,0,-7.78,0.1077,0,0,-5.153E-05,0,0,-1000 +ethylbenzene,NA,C8H10,gas,HOKR98,NA,2006-08-30,CGL,cal,31049,6953,86.32,30.45,0,-7.08,0.1454,0,0,-6.551E-05,0,0,-1000 +n-propylbenzene,NA,C9H12,gas,HOKR98,NA,2006-08-30,CGL,cal,33050,2022,95.68,36.4,0,-6.46,0.1662,0,0,-7.529E-05,0,0,-1000 +n-butylbenzene,NA,C10H14,gas,HOKR98,NA,2006-08-30,CGL,cal,35048,-2909,105.04,41.53,0,-6.6,0.1854,0,0,-8.042E-05,0,0,-1000 +n-pentylbenzene,NA,C11H16,gas,HOKR98,NA,2006-08-30,CGL,cal,37049,-7840,114.4,46.93,0,-7.14,0.2086,0,0,-9.139E-05,0,0,-1000 +n-hexylbenzene,NA,C12H18,gas,HOKR98,NA,2006-08-30,CGL,cal,39051,-12770,123.75,52.33,0,-7.68,0.2318,0,0,-0.00010236,0,0,-1000 +n-heptylbenzene,NA,C13H20,gas,HOKR98,NA,2006-08-30,CGL,cal,41052,-17701,133.11,57.73,0,-8.22,0.255,0,0,-0.00011333,0,0,-1000 +n-octylbenzene,NA,C14H22,gas,HOKR98,NA,2006-08-30,CGL,cal,43050,-22632,142.47,63.14,0,-8.76,0.2782,0,0,-0.0001243,0,0,-1000 +n-nonylbenzene,NA,C15H24,gas,HOKR98,NA,2006-08-30,CGL,cal,45052,-27562,151.83,68.54,0,-9.3,0.3014,0,0,-0.00013527,0,0,-1000 +n-decylbenzene,NA,C16H26,gas,HOKR98,NA,2006-08-30,CGL,cal,47050,-32493,161.19,73.95,0,-9.83,0.3246,0,0,-0.00014624,0,0,-1000 +n-undecylbenzene,NA,C17H28,gas,HOKR98,NA,2006-08-30,CGL,cal,49051,-37424,170.55,79.35,0,-10.37,0.3478,0,0,-0.00015721,0,0,-1000 +n-dodecylbenzene,NA,C18H30,gas,HOKR98,NA,2006-08-30,CGL,cal,51050,-42354,179.91,84.75,0,-10.91,0.371,0,0,-0.00016818,0,0,-1000 +n-tridecylbenzene,NA,C19H32,gas,HOKR98,NA,2006-08-30,CGL,cal,53051,-47285,189.27,90.16,0,-11.45,0.3942,0,0,-0.00017915,0,0,-1000 +n-tetradecylbenzene,NA,C20H34,gas,HOKR98,NA,2006-08-30,CGL,cal,55049,-52216,198.63,95.56,0,-11.99,0.4174,0,0,-0.00019012,0,0,-1000 +methanol,NA,CH3OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-38929,-48181,57.32,10.5,0,3.87,0.0241,0,0,-6.2E-06,0,0,-1000 +ethanol,NA,C2H5OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-40162,-56044,67.69,15.45,0,2.04,0.0507,0,0,-1.919E-05,0,0,-1000 +n-propanol,NA,C3H7OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-38164,-60975,77.05,20.56,0,0.68,0.076,0,0,-3.122E-05,0,0,-1000 +n-butanol,NA,C4H9OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-36163,-65906,86.41,25.69,0,-0.38,0.1001,0,0,-4.252E-05,0,0,-1000 +n-pentanol,NA,C5H11OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-34165,-70837,95.77,31.09,0,-0.92,0.1233,0,0,-5.349E-05,0,0,-1000 +n-hexanol,NA,C6H13OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-32163,-75767,105.13,36.5,0,-1.45,0.1465,0,0,-6.446E-05,0,0,-1000 +n-heptanol,NA,C7H15OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-30165,-80698,114.49,41.9,0,-1.99,0.1697,0,0,-7.543E-05,0,0,-1000 +n-octanol,NA,C8H17OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-28164,-85629,123.85,47.3,0,-2.53,0.1929,0,0,-8.64E-05,0,0,-1000 +n-nonanol,NA,C9H19OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-26165,-90559,133.21,52.7,0,-3.07,0.2161,0,0,-9.737E-05,0,0,-1000 +n-decanol,NA,C10H21OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-24164,-95490,142.57,58.11,0,-3.61,0.2393,0,0,-0.00010834,0,0,-1000 +n-undecanol,NA,C11H23OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-22166,-100421,151.93,63.51,0,-4.15,0.2625,0,0,-0.00011931,0,0,-1000 +n-dodecanol,NA,C12H25OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-20161,-105351,161.28,68.91,0,-4.69,0.2857,0,0,-0.00013028,0,0,-1000 +n-tridecanol,NA,C13H27OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-18163,-110282,170.64,74.31,0,-5.23,0.3089,0,0,-0.00014125,0,0,-1000 +n-tetradecanol,NA,C14H29OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-16162,-115213,180,79.71,0,-5.77,0.3321,0,0,-0.00015222,0,0,-1000 +n-pentadecanol,NA,C15H31OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-14164,-120114,189.36,85.12,0,-6.31,0.3553,0,0,-0.00016319,0,0,-1000 +n-hexadecanol,NA,C16H33OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-12162,-125074,198.72,90.53,0,-6.84,0.3785,0,0,-0.00017416,0,0,-1000 +n-heptadecanol,NA,C17H35OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-10164,-130005,208.08,95.93,0,-7.38,0.4017,0,0,-0.00018513,0,0,-1000 +n-octadecanol,NA,C18H37OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-8163,-134936,217.44,101.33,0,-7.92,0.4249,0,0,-0.0001961,0,0,-1000 +n-nonadecanol,NA,C19H39OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-6164,-139866,226.8,106.73,0,-8.46,0.4481,0,0,-0.00020707,0,0,-1000 +n-eicosanol,NA,C20H41OH,gas,HOKR98,NA,2006-08-30,CGL,cal,-4163,-144797,236.16,112.14,0,-9,0.4713,0,0,-0.00021804,0,0,-1000 +methanethiol,NA,CH3SH,gas,HOKR98,NA,2006-08-30,CGL,cal,-2568,-5645,61.18,12.01,0,4.88,0.0266,0,0,-9.03E-06,0,0,-1000 +ethanethiol,NA,C2H5SH,gas,HOKR98,NA,2006-08-30,CGL,cal,-1368,-11183,71.18,17.44,0,4.43,0.0494,0,0,-1.929E-05,0,0,-1000 +n-propanethiol,NA,C3H7SH,gas,HOKR98,NA,2006-08-30,CGL,cal,633,-16114,80.54,22.67,0,4.2,0.0698,0,0,-2.629E-05,0,0,-1000 +n-butanethiol,NA,C4H9SH,gas,HOKR98,NA,2006-08-30,CGL,cal,2631,-21045,89.9,28.24,0,4.91,0.087,0,0,-2.94E-05,0,0,-1000 +n-pentanethiol,NA,C5H11SH,gas,HOKR98,NA,2006-08-30,CGL,cal,4633,-25976,99.26,33.75,0,5.07,0.1075,0,0,-3.793E-05,0,0,-1000 +n-hexanethiol,NA,C6H13SH,gas,HOKR98,NA,2006-08-30,CGL,cal,6631,-30906,108.62,39.11,0,4.43,0.1309,0,0,-4.892E-05,0,0,-1000 +n-heptanethiol,NA,C7H15SH,gas,HOKR98,NA,2006-08-30,CGL,cal,8632,-35837,117.98,44.51,0,3.89,0.1541,0,0,-5.989E-05,0,0,-1000 +n-octanethiol,NA,C8H17SH,gas,HOKR98,NA,2006-08-30,CGL,cal,10630,-40768,127.34,49.91,0,3.35,0.1773,0,0,-7.086E-05,0,0,-1000 +n-nonanethiol,NA,C9H19SH,gas,HOKR98,NA,2006-08-30,CGL,cal,12632,-45698,136.7,55.31,0,2.81,0.2005,0,0,-8.183E-05,0,0,-1000 +n-decanethiol,NA,C10H21SH,gas,HOKR98,NA,2006-08-30,CGL,cal,14630,-50629,146.06,60.72,0,2.27,0.2237,0,0,-9.28E-05,0,0,-1000 +n-undecanethiol,NA,C11H23SH,gas,HOKR98,NA,2006-08-30,CGL,cal,16631,-55560,155.42,66.12,0,1.73,0.2469,0,0,-0.00010377,0,0,-1000 +n-dodecanethiol,NA,C12H25SH,gas,HOKR98,NA,2006-08-30,CGL,cal,18633,-60490,164.77,71.52,0,1.19,0.2701,0,0,-0.00011474,0,0,-1000 +n-tridecanethiol,NA,C13H27SH,gas,HOKR98,NA,2006-08-30,CGL,cal,20634,-65421,174.13,76.92,0,0.65,0.2933,0,0,-0.00012571,0,0,-1000 +n-tetradecanethiol,NA,C14H29SH,gas,HOKR98,NA,2006-08-30,CGL,cal,22632,-70352,183.49,82.32,0,0.11,0.3165,0,0,-0.00013668,0,0,-1000 +n-pentadecanethiol,NA,C15H31SH,gas,HOKR98,NA,2006-08-30,CGL,cal,24634,-75283,192.85,87.73,0,-0.43,0.3397,0,0,-0.00014765,0,0,-1000 +n-hexadecanethiol,NA,C16H33SH,gas,HOKR98,NA,2006-08-30,CGL,cal,26632,-80213,202.21,93.14,0,-0.96,0.3629,0,0,-0.00015862,0,0,-1000 +n-heptadecanethiol,NA,C17H35SH,gas,HOKR98,NA,2006-08-30,CGL,cal,28633,-85144,211.57,98.54,0,-1.5,0.3861,0,0,-0.00016959,0,0,-1000 +n-octadecanethiol,NA,C18H37SH,gas,HOKR98,NA,2006-08-30,CGL,cal,30631,-90075,220.93,103.94,0,-2.04,0.4093,0,0,-0.00018056,0,0,-1000 +n-nonadecanethiol,NA,C19H39SH,gas,HOKR98,NA,2006-08-30,CGL,cal,32633,-95005,230.29,109.34,0,-2.58,0.4325,0,0,-0.00019153,0,0,-1000 +n-eicosanethiol,NA,C20H41SH,gas,HOKR98,NA,2006-08-30,CGL,cal,34631,-99936,239.65,114.75,0,-3.12,0.4557,0,0,-0.0002025,0,0,-1000 +thiophenol,NA,C6H6S,gas,HOKR98,NA,2006-08-30,CGL,cal,35525,26864,80.54,25.11,0,-3.32,0.1113,0,0,-5.35E-05,0,0,-1000 +acetone,NA,C3H6O,gas,HOKR98,NA,2006-08-30,CGL,cal,-36463,-51910,70.52,17.86,0,3.2,0.0548,0,0,-1.89E-05,0,0,-1000 +2-butanone,NA,C4H8O,gas,HOKR98,NA,2006-08-30,CGL,cal,-35189,-57130,81.35,24.56,0,5.77,0.0705,0,0,-2.51E-05,0,0,-1000 +ethylacetate,NA,C4H8O2,gas,HOKR98,NA,2006-08-30,CGL,cal,-79477,-106006,90.47,27.05,0,5.05,0.0834,0,0,-3.22E-05,0,0,-1000 +pyridine,NA,C5H5N,gas,HOKR98,NA,2006-08-30,CGL,cal,44987,32995,67.62,18.71,0,-6.41,0.098,0,0,-4.61E-05,0,0,-1000 +3-methylpyridine,NA,C6H7N,gas,HOKR98,NA,2006-08-30,CGL,cal,44105,25244,77.19,23.79,0,-5.75,0.1143,0,0,-5.1E-05,0,0,-1000 +carbazole,NA,C12H9N,gas,HOKR98,NA,2006-08-30,CGL,cal,80714,54700,92.66,42.05,0,-11.36,0.2105,0,0,-0.0001052,0,0,-1000 +quinoline,NA,C9H7N,gas,HOKR98,NA,2006-08-30,CGL,cal,66513,47926,82.22,30.88,0,-9.82,0.1599,0,0,-7.84E-05,0,0,-1000 +"carbon disulfide",NA,CS2,gas,Ric01,NA,2006-09-01,CGL,cal,16093,28064,56.84,10.91,0,8.03,0.012,-61900,0,0,0,0,-1000 +2-propanethiol,NA,C3H8S,gas,Ric01,NA,2006-09-01,CGL,cal,-760,-18231,78.11,22.97,0,3.45,0.0748,0,0,-3.131E-05,0,0,-1000 +2-butanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,1780,-22622,87.47,28.52,0,3.63,0.0955,0,0,-4.029E-05,0,0,-1000 +2-methyl-1-propanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,2012,-22643,86.62,28.31,0,2.58,0.0996,0,0,-4.461E-05,0,0,-1000 +2-methyl-2-propanethiol,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,524,-25884,80.74,28.92,0,2.44,0.1022,0,0,-4.485E-05,0,0,-1000 +2-methyl-1-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4552,-27034,95.98,33.17,0,1.75,0.1201,0,0,-4.939E-05,0,0,-1000 +2-methyl-2-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,2961,-29725,92.29,34.31,0,3.24,0.1193,0,0,-5.062E-05,0,0,-1000 +3-methyl-1-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4012,-27574,95.98,33.47,0,2.36,0.1188,0,0,-4.845E-05,0,0,-1000 +3-methyl-2-butanethiol,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,3158,-29152,93.55,33.75,0,2.64,0.1185,0,0,-4.751E-05,0,0,-1000 +"2,2-dimethyl-1-propanethiol",NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,3372,-30065,89.77,33.4,0,1.24,0.1237,0,0,-5.307E-05,0,0,-1000 +2-methyl-2-pentanethiol,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,4960,-34656,101.65,39.71,0,2.77,0.1422,0,0,-6.135E-05,0,0,-1000 +"2,3-dimethyl-2-butanethiol",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5881,-34716,98.36,39.56,0,2.28,0.1422,0,0,-5.758E-05,0,0,-1000 +cyclopentanethiol,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,13755,-11381,86.38,25.78,0,-6.09,0.1224,0,0,-5.203E-05,0,0,-1000 +cyclohexanethiol,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,11816,-22805,87.17,31.82,0,-6.07,0.1422,0,0,-5.066E-05,0,0,-1000 +benzenethiol,NA,C6H6S,gas,Ric01,NA,2006-09-01,CGL,cal,35612,26941,80.51,25.16,0,-3.18,0.1109,0,0,-5.316E-05,0,0,-1000 +phenylmethanethiol,NA,C7H8S,gas,Ric01,NA,2006-09-01,CGL,cal,37858,22257,89.87,30.78,0,-3.22,0.1327,0,0,-6.263E-05,0,0,-1000 +2-thiapropane,NA,C2H6S,gas,Ric01,NA,2006-09-01,CGL,cal,1695,-8970,68.33,17.69,0,5.72,0.0448,0,0,-1.559E-05,0,0,-1000 +2-thiabutane,NA,C3H8S,gas,Ric01,NA,2006-09-01,CGL,cal,2484,-14508,79.72,22.7,0,4.79,0.068,0,0,-2.655E-05,0,0,-1000 +2-thiapentane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,4484,-19438,89.08,28.04,0,4.75,0.0876,0,0,-3.181E-05,0,0,-1000 +2-thiahexane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,6484,-24369,98.44,33.06,0,4.28,0.1084,0,0,-3.987E-05,0,0,-1000 +2-thiaheptane,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,8484,-29300,107.8,38.47,0,3.75,0.1316,0,0,-5.084E-05,0,0,-1000 +2-thiaoctane,NA,C7H16S,gas,Ric01,NA,2006-09-01,CGL,cal,10484,-34230,117.16,43.87,0,3.21,0.1548,0,0,-6.181E-05,0,0,-1000 +2-thianonane,NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,12484,-39161,126.52,49.27,0,2.67,0.178,0,0,-7.278E-05,0,0,-1000 +2-thiadecane,NA,C9H20S,gas,Ric01,NA,2006-09-01,CGL,cal,14484,-44092,135.87,54.67,0,2.13,0.2012,0,0,-8.375E-05,0,0,-1000 +2-thiaundecane,NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,16484,-49022,145.23,60.08,0,1.59,0.2244,0,0,-9.472E-05,0,0,-1000 +3-thiapentane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,4095,-20045,88.35,27.94,0,4.32,0.09,0,0,-3.617E-05,0,0,-1000 +3-thiahexane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,5684,-24976,99.08,33.08,0,3.86,0.112,0,0,-4.693E-05,0,0,-1000 +4-thiaheptane,NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,8095,-29907,107.07,38.48,0,3.32,0.1352,0,0,-5.79E-05,0,0,-1000 +4-thiaoctane,NA,C7H16S,gas,Ric01,NA,2006-09-01,CGL,cal,9684,-34837,117.8,43.89,0,2.78,0.1584,0,0,-6.887E-05,0,0,-1000 +5-thianonane,NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,12094,-39768,125.79,49.29,0,2.24,0.1816,0,0,-7.984E-05,0,0,-1000 +5-thiadecane,NA,C9H20S,gas,Ric01,NA,2006-09-01,CGL,cal,13684,-44699,136.52,54.69,0,1.7,0.2048,0,0,-9.081E-05,0,0,-1000 +6-thiaundecane,NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,16094,-49630,144.51,60.09,0,1.16,0.228,0,0,-0.00010178,0,0,-1000 +3-methyl-2-thiabutane,NA,C4H10S,gas,Ric01,NA,2006-09-01,CGL,cal,3093,-21556,86.64,28.71,0,4.99,0.0898,0,0,-3.434E-05,0,0,-1000 +"3,3-dimethyl-2-thiabutane",NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4374,-29209,89.28,34.5,0,3.61,0.1183,0,0,-4.934E-05,0,0,-1000 +2-methyl-3-thiapentane,NA,C5H12S,gas,Ric01,NA,2006-09-01,CGL,cal,4292,-27094,96.65,34.11,0,4.45,0.113,0,0,-4.531E-05,0,0,-1000 +"2,4-dimethyl-3-thiapentane",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5313,-34142,102.19,40.53,0,3.77,0.1422,0,0,-6.339E-05,0,0,-1000 +"2,2-dimethyl-3-thiapentane",NA,C6H14S,gas,Ric01,NA,2006-09-01,CGL,cal,5576,-34747,99.28,39.9,0,3.14,0.1412,0,0,-6.007E-05,0,0,-1000 +"2,6-dimethyl-4-thiaheptane",NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,10854,-42966,119.22,49.2,0,1.27,0.1824,0,0,-7.255E-05,0,0,-1000 +"2,2,4,4-tetramethyl-3-thiapentane",NA,C8H18S,gas,Ric01,NA,2006-09-01,CGL,cal,13798,-43826,107.47,51.3,0,1.5,0.1918,0,0,-8.309E-05,0,0,-1000 +"2,8-dimethyl-5-thianonane",NA,C10H22S,gas,Ric01,NA,2006-09-01,CGL,cal,14854,-52827,137.94,59.75,0,0.27,0.2276,0,0,-9.428E-05,0,0,-1000 +thiacyclopropane,NA,C2H4S,gas,Ric01,NA,2006-09-01,CGL,cal,23187,19651,61.01,12.85,0,-0.7,0.053,0,0,-2.53E-05,0,0,-1000 +thiacyclobutane,NA,C3H6S,gas,Ric01,NA,2006-09-01,CGL,cal,26043,14911,68.14,16.55,0,-3,0.0753,0,0,-3.26E-05,0,0,-1000 +thiacyclopentane,NA,C4H8S,gas,Ric01,NA,2006-09-01,CGL,cal,11408,-7716,73.94,20.77,0,-6.1,0.103,0,0,-4.32E-05,0,0,-1000 +thiacyclohexane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,12749,-15106,77.26,25.78,0,-10.8,0.14,0,0,-5.81E-05,0,0,-1000 +thiacycloheptane,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,20161,-14660,86.5,29.24,0,-20,0.1895,0,0,-8.17E-05,0,0,-1000 +2-methylthiacyclopentane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,10836,-15194,83.38,27.19,0,-4.44,0.1212,0,0,-5.065E-05,0,0,-1000 +3-methylthiacyclopentane,NA,C5H10S,gas,Ric01,NA,2006-09-01,CGL,cal,12045,-14230,82.56,27.19,0,-4.44,0.1212,0,0,-5.065E-05,0,0,-1000 +cyclopentyl-1-thiaethane,NA,C6H12S,gas,Ric01,NA,2006-09-01,CGL,cal,16763,-15819,94.01,31.38,0,-5.78,0.1426,0,0,-6.025E-05,0,0,-1000 +"2,3-dithiabutane",NA,C2H6S2,gas,Ric01,NA,2006-09-01,CGL,cal,2687,-6998,79.28,22.53,0,8.9,0.0515,0,0,-1.943E-05,0,0,-1000 +"2,3-dithiapentane",NA,C3H8S2,gas,Ric01,NA,2006-09-01,CGL,cal,3886,-12536,89.29,27.87,0,8.82,0.0718,0,0,-2.65E-05,0,0,-1000 +"3,4-dithiahexane",NA,C4H10S2,gas,Ric01,NA,2006-09-01,CGL,cal,5085,-18074,99.3,33.25,0,8.61,0.0931,0,0,-3.51E-05,0,0,-1000 +"3,4-dithiaheptane",NA,C5H12S2,gas,Ric01,NA,2006-09-01,CGL,cal,7085,-23004,108.66,38.57,0,8.26,0.115,0,0,-4.47E-05,0,0,-1000 +"4,5-dithiaoctane",NA,C6H14S2,gas,Ric01,NA,2006-09-01,CGL,cal,9085,-27935,118.02,44.29,0,7.81,0.1387,0,0,-5.486E-05,0,0,-1000 +"4,5-dithianonane",NA,C7H16S2,gas,Ric01,NA,2006-09-01,CGL,cal,11084,-32866,127.38,49.69,0,7.27,0.1619,0,0,-6.583E-05,0,0,-1000 +"5,6-dithiadecane",NA,C8H18S2,gas,Ric01,NA,2006-09-01,CGL,cal,13085,-37796,136.74,55.09,0,6.73,0.1851,0,0,-7.68E-05,0,0,-1000 +"5,6-dithiaundecane",NA,C9H20S2,gas,Ric01,NA,2006-09-01,CGL,cal,15087,-42727,146.09,60.49,0,6.19,0.2083,0,0,-8.777E-05,0,0,-1000 +"6,7-dithiadodecane",NA,C10H22S2,gas,Ric01,NA,2006-09-01,CGL,cal,17087,-47658,155.45,65.89,0,5.65,0.2315,0,0,-9.874E-05,0,0,-1000 +thiophene,NA,C4H4S,gas,Ric01,NA,2006-09-01,CGL,cal,30017,27344,66.65,17.5,0,-3.12,0.0813,0,0,-4.068E-05,0,0,-1000 +2-methylthiophene,NA,C5H6S,gas,Ric01,NA,2006-09-01,CGL,cal,29469,20047,76.62,22.84,0,-1.48,0.0945,0,0,-4.338E-05,0,0,-1000 +3-methylthiophene,NA,C5H6S,gas,Ric01,NA,2006-09-01,CGL,cal,29183,19812,76.79,22.74,0,-1.86,0.0961,0,0,-4.558E-05,0,0,-1000 +"2,5-dimethylthiophene",NA,C6H8S,gas,Ric01,NA,2006-09-01,CGL,cal,29362,12452,84.11,28.17,0,0.16,0.1077,0,0,-4.608E-05,0,0,-1000 +2-isopropylthiophene,NA,C7H10S,gas,Ric01,NA,2006-09-01,CGL,cal,32197,8587,94.24,33.47,0,-3.01,0.1407,0,0,-6.157E-05,0,0,-1000 "methyl iodide",NA,CH3I,gas,RG11,NA,2012-01-07,CGL,cal,3401.53,3209.847,61.458,10.571,0,4.395,0.023241,0,0,-8.49E-06,0,0,NA "ethyl iodide",NA,C2H5I,gas,RG11,NA,2012-01-07,CGL,cal,5401.53,-1720.841,70.817,15.808,0,4.12,0.044192,0,0,-1.676E-05,0,0,NA "n-propyl iodide",NA,C3H7I,gas,RG11,NA,2012-01-07,CGL,cal,7401.53,-6651.53,80.177,21.759,0,4.959,0.063695,0,0,-2.465E-05,0,0,NA diff --git a/inst/extdata/OBIGT/organic_liq.csv b/inst/extdata/OBIGT/organic_liq.csv index 847a7de..a69ab84 100644 --- a/inst/extdata/OBIGT/organic_liq.csv +++ b/inst/extdata/OBIGT/organic_liq.csv @@ -1,6 +1,6 @@ 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 +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,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,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,cal,-4612,-28908,47.56,27.05,83,-2.13,0.0851,338400,0,0,0,0,231.08 @@ -187,44 +187,44 @@ acetone,NA,C3H6O,liq,HOKR98,NA,2006-08-30,CGL,cal,-37037,-59273,47.75,30.32,67.7 ethylacetate,NA,C4H8O2,liq,HOKR98,NA,2006-08-30,CGL,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,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,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 +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 @@ -418,90 +418,90 @@ chrysene,NA,C18H12,liq,RH98,NA,2011-04-27,CGL,cal,84251,41642,69.18,79.45,191.4, 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 +"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,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-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,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 +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,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 +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,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,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,cal,5668.021,-15494.742,56.331,32.419,97.3,-40.75,0.182648,1663400,0,0,0,0,375.7 diff --git a/inst/tinytest/test-subcrt.R b/inst/tinytest/test-subcrt.R index 61bfb0b..97d23d7 100644 --- a/inst/tinytest/test-subcrt.R +++ b/inst/tinytest/test-subcrt.R @@ -52,15 +52,13 @@ expect_true(all(sb$`Na+`$G < sb$water$G), info = info) # Clean up water(oldwat) -info <- "Phase transitions of minerals give expected messages and results" -iacanthite <- info("acanthite", "cr2") -expect_message(subcrt(iacanthite), "subcrt: G is set to NA for acanthite\\(cr2\\)", info = info) -expect_equal(subcrt("acanthite")$out$acanthite$polymorph, c(1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3), info = info) +info <- "Phase stability limits give expected results" +expect_message(subcrt("gold", T = c(1300, 1350), P = 1, convert = FALSE), "subcrt: G is set to NA for gold\\(cr\\)", info = info) # The reaction coefficients in the output should be unchanged 20171214 expect_equal(subcrt(c("bunsenite", "nickel", "oxygen"), c(-1, 1, 0.5))$reaction$coeff, c(-1, 1, 0.5), info = info) -## TODO: replace/revise this test after removal of temperature limit of Cp equations 20231114 -## Properties are NA only above (not at) the temperature limit 20191111 -#expect_equal(is.na(subcrt("rhodochrosite", T = c(699:701), P = 1, convert = FALSE)$out[[1]]$G), c(FALSE, FALSE, TRUE), info = info) +# Properties are NA only above (not at) the temperature limit for phase stability 20191111 +sout <- subcrt("covellite", T = seq(780, 781, 0.5), P = 1, convert = FALSE)$out[[1]] +expect_equal(is.na(sout$G), c(FALSE, FALSE, TRUE), info = info) # Use calories for comparisons with SUPCRT92 E.units("cal") @@ -234,6 +232,18 @@ expect_false(any(is.na(automatic_reaction$logK)), info = info) manual_reaction <- subcrt(c("gypsum", "Ca+2", "SO4-2", "H2O"), c(-1, 1, 1, 2), exceed.Ttr = TRUE)$out expect_equal(automatic_reaction$logK, manual_reaction$logK, info = info) +# Added on 20231115 +info <- "Cp equation limits give expected results" +expect_warning(sout <- subcrt("acanthite", T = 1000:1001, P = 1, convert = FALSE)$out[[1]], "above T limit of 1000 K", info = info) +expect_false(any(is.na(sout$G))) +info <- "exceed.Ttr doesn't interfere with polymorphic transitions" +# Stable polymorphs of pyrrhotite at default T,P conditions of subcrt() +polymorph <- c(1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 3, 3) +s1 <- subcrt("pyrrhotite")$out[[1]] +expect_equal(s1$polymorph, polymorph, info = info) +s2 <- subcrt("pyrrhotite", exceed.Ttr = TRUE)$out[[1]] +expect_equal(s2$polymorph, polymorph, info = info) + # References # Amend, J. P. and Shock, E. L. (2001) diff --git a/vignettes/FAQ.Rmd b/vignettes/FAQ.Rmd index 821e865..53e0bd1 100644 --- a/vignettes/FAQ.Rmd +++ b/vignettes/FAQ.Rmd @@ -678,7 +678,7 @@ The value in this column can be one of the following: 1. The temperature of transition to the next polymorph of a mineral; 2. For the highest-temperature (or only) polymorph, if `T` is positive, it is the phase stability limit (i.e., the temperature of melting or decomposition of a solid or vaporization of a liquid); -3. For the highest-temperature polymorph, if `T` is negative, the opposite (positive) value is the *T* limit of the *C~p~* equation. (*New feature in development version of CHNOSZ*) +3. For the highest-temperature polymorph, if `T` is negative, the opposite (positive) value is the *T* limit for validity of the *C~p~* equation. (*New feature in development version of CHNOSZ*) These cases are handled by `subcrt()` as follows. The units of `T` in OBIGT are Kelvin, but `subcrt()` by default uses °C: @@ -698,8 +698,8 @@ Furthermore, quicksilver is listed as a mineral whose polymorphs actually corres subcrt("pyrite", T = seq(200, 1000, 200), P = 1) ``` -The purpose of this behavior is to make it harder to obtain potentially unreliable results at temperatures where a mineral (or an organic solid or liquid) is not stable. -If you want `subcrt()` to output the extrapolated Δ*G*° of a phase above its listed temperature limit, then add `exceed.Ttr = TRUE` to the function call. +This feature is intended to make it harder to obtain potentially unreliable results at temperatures where a mineral (or an organic solid or liquid) is not stable. +If you want the extrapolated Δ*G*° above the listed phase stability limit, then add `exceed.Ttr = TRUE` to the function call to `subcrt()`. OBIGT has a non-exhaustive list of temperatures of melting, decomposition, or other phase change, some of which were taken from `SUPCRT92` while others were taken from @RH95. These minerals are listed below: @@ -711,15 +711,19 @@ dat <- read.csv(file) dat <- dat[nrow(dat):1, ] # Remove low-T polymorphs dat <- dat[!duplicated(dat$name), ] -# Remove minerals with no T limit +# Remove minerals with no T limit for phase stability (+ve) or Cp equation (-ve) dat <- dat[!is.na(dat$z.T), ] -# Keep minerals with T of phase change +# Keep minerals with phase stability limit dat <- dat[dat$z.T > 0, ] # Get names of minerals and put into original order rev(dat$name) ``` -OBIGT now uses the decomposition temperature of covellite (780.5 K from @RH95) in contrast to the previous Tmax from SUPCRT92 (1273 K, which is referenced to a \Cp equation described as "estimated" on p. 62 of [@Kel60]). + +OBIGT now uses the decomposition temperature of covellite [780.5 K from @RH95] in contrast to the previous Tmax from SUPCRT92 [1273 K, which is referenced to a \Cp equation described as "estimated" on p. 62 of @Kel60]. Selected organic solids and liquids have melting or vaporization temperatures listed as well. However, no melting temperatures are listed for minerals that use the `Berman` model. @@ -732,12 +736,12 @@ reset() ``` The warning is similar to that produced by SUPCRT92 ("CAUTION: BEYOND T LIMIT OF CP COEFFS FOR A MINERAL OR GAS") at temperatures above maximum temperature of validity of the Maier-Kelley equation (Tmax). -Tmax in the SUPCRT92 database does not in general correspond to the melting or decomposition temperature of a given mineral, and SUPCRT92 outputs Δ*G*° and other standard thermodynamic properties at higher temperatures despite the warning. +Notably, SUPCRT92 outputs Δ*G*° and other standard thermodynamic properties at temperatures higher than Tmax despite the warning. -This behavior is new in the development version of CHNOSZ (to be 2.0.1). +This is a new feature in the development version of CHNOSZ (to be 2.0.1). In previous versions of CHNOSZ, values of Δ*G*° above the *C~p~* equation limit were set to NA without a warning (as with the phase stability limit described above). -**4. Finally, if `T` is NA, then no upper temerature limit is imposed by `subcrt()`.** +**4. Finally, if `T` is NA or 0, then no upper temerature limit is imposed by `subcrt()`.** *Answered on 2023-11-15.* diff --git a/vignettes/custom_data.Rmd b/vignettes/custom_data.Rmd index 28ea012..fa6a4f4 100644 --- a/vignettes/custom_data.Rmd +++ b/vignettes/custom_data.Rmd @@ -49,8 +49,7 @@ H_ <- 'H' S_ <- 'S' Cp_ <- 'Cp' V_ <- 'V' -Cp_0 <- "Cp°" -DG_0 <- "ΔG°" +T_ <- 'T' # CHNOSZ functions reset_ <- 'reset()' OBIGT_ <- 'OBIGT()' @@ -75,6 +74,9 @@ Hplus <- "H+" HWO4_ <- "HWO4-" H2WO4 <- "H2WO4" H3WO4F2_ <- "H3WO4F2-" +# Thermodynamic properties +Cp_0 <- "Cp°" +DG_0 <- "ΔG°" ``` This vignette was compiled on `r Sys.Date()` with CHNOSZ version `r sessionInfo()$otherPkgs$CHNOSZ$Version`. @@ -171,8 +173,8 @@ There are two ways in which these limits are enforced in CHNOSZ: Note that the Deep Earth Water (DEW) model is available to extend the applicable range to pressures of up to 60 kbar (6 GPa) [@SHA14]. - `r subcrt_` generates NA values beyond the density limit; the `exceed.rhomin` argument can be used to enable calculations at lower density in the supercritical region. -The upper temperature limit for applicability of the CGL heat-capacity equation corresponds to the temperature of phase transition or to a temperature beyond which extrapolations from experimental data becomes highly uncertain. -A maximum temperature can be stored in the final column of OBIGT, and is used by `r subcrt_` to replace computed values with NA above the maximum. +The upper temperature limit for validity of the CGL heat-capacity equation is a species-dependent parameter. +This value is stored as a negative value in the `r T_` column of OBIGT and is used by `r subcrt_` to issue a warning at temperatures beyond this limit. ### Required and optional data