Experimental uncertainty not presently available, so assigned a default value.

Changed IUPAC name from phorate to diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane for better handling/standardization.

Experimental uncertainty as suggested by 10.1039/P29900000291 -- 0.2 kcal/mol.

Changed IUPAC name from trifluralin to 2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline for better handling/standardization.

Changed IUPAC name from vernolate to N,N-dipropyl(propylsulfanyl)formamide for better handling/standardization.

Renamed mobley_6235784 from 2-chlorobutane to (2S)-2-chlorobutane (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_6081058 from oct-2-enal to (E)-oct-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.


J. Peter Guthrie, unpublished data, as provided to D. Mobley 2007/2008, and as cited in 10.1021/jp0764384

Changed IUPAC name from chloropicrin to trichloro(nitro)methane for better handling/standardization.

Updated 10/22/13 using the mean of experimental data from two sources listed as experimental references.


Renamed mobley_4465023 from (Z)-1,2-dichloroethylene to (Z)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_6497672 from but-2-enal to (E)-but-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_2864987 from pentan-2-ol to (2R)-pentan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_6843802 from 1,2,2-trifluoroethoxybenzene to [(1R)-1,2,2-trifluoroethoxy]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_9979854 from 1,1,1-trifluoropropan-2-ol to (2R)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.


Experimental value updated 10/22/13 from J. Peter Guthrie's examination of published data. A range of values -7.48 to -9.52 seem possible, but the original experimental data has not yet been located. More work is needed.


Changed IUPAC name from dinoseb to 2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate for better handling/standardization.

Renamed mobley_7913234 from 1-butoxy-2-propanol to (2S)-1-butoxypropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from methyparathion to methylparathion for better handling/standardization.

Changed IUPAC name from 5-flurouracil to 5-fluorouracil for better handling/standardization.

Changed IUPAC name from 2-butyl nitrate to [(2S)-butan-2-yl] nitrate for better handling/standardization.

Topology and coordinate files re-generated 10/9/13 from original .mol2 files.

Changed IUPAC name from m-bis(trifluoromethyl)benzene to 1,3-bis(trifluoromethyl)benzene for better handling/standardization.

Experimental uncertainty estimate updated to 0.2 as of v0.2 to match uncertainty estimate given in Nicholls et al. paper.


Changed IUPAC name from carbaryl to naphthalen-1-yl N-methylcarbamate for better handling/standardization.

Changed IUPAC name from benefin to N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline for better handling/standardization.

Renamed mobley_5006685 from 4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde to (4S)-4-isopropenylcyclohexene-1-carbaldehyde (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_1903702 from butan-2-ol to (2S)-butan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_6522117 from 2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate to [(E)-2-chloro-1-(2,4-dichlorophenyl)vinyl] diethyl phosphate (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from d-xylose to (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol for better handling/standardization.

Changed IUPAC name from malathion to diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate for better handling/standardization.

Renamed mobley_2099370 from ketoprofen to (2S)-2-(3-benzoylphenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from azinphosmethyl to 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one for better handling/standardization.

Changed IUPAC name from dinitramine to 1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine for better handling/standardization.

Renamed mobley_6896128 from 3-methylheptane to (3S)-3-methylheptane (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_7977115 from hexan-3-ol to (3S)-hexan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_8685905 from 2-bromo-1,1,1,2-tetrafluoro-ethane to (2R)-2-bromo-1,1,1,2-tetrafluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from biphenyle to biphenyl for better handling/standardization.

Renamed mobley_4715906 from 1,2-dimethylcyclohexane to (1R,2S)-1,2-dimethylcyclohexane (the name from the 3D structure) since the former did not completely specify stereochemistry.


Experimental value updated 10/22/13 as the average of -5.90 and -4.52, which are measured experimental values from Varhanickova, D., Shiu, W., Mackay, D., J. Chem. Eng. Data 1995, 40, 448-451 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274., respectively. The uncertainty was taken as the standard deviation across these two measurements.


10.1021/je00018a020 and Terres, E., Gebert, F., Hulsemann, H., Petereit, H., Toepsch, H., Ruppert, W., Brennstoff-Chemie 1955, 36, 272-274

Changed IUPAC name from isophorone to 3,5,5-trimethylcyclohex-2-en-1-one for better handling/standardization.

Renamed mobley_8467917 from hept-2-ene to (E)-hept-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from bis-2-chloroethyl ether to 1-chloro-2-(2-chloroethoxy)ethane for better handling/standardization.

Renamed mobley_4506634 from 2-bromo-2-chloro-1,1,1-trifluoro-ethane to (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from ametryn to 2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine for better handling/standardization.

Changed IUPAC name from ethylmethylsulfide to methylsulfanylethane for better handling/standardization.

Experimental value updated 10/22/13 from J. Peter Guthrie (University of Western Ontario) taken as a weighted average of the values -7.13 from a Cabani review, and -5.24 from experimental data from Parsons, Rochester, and Wood (see reference). The weighting gives preference to the latter since it gives source data.


Renamed mobley_2023925 from 2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane to (2R)-2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from nitroglycol to 1,2-dinitroxyethane for better handling/standardization.

Updated correcting an error in the Rizzo/Mobley sets that had arisen from confusing the abbreviation HFP with hexafluoropropan-2-ol versus hexafluoropropene. Reference: Wilhelm, E., Battino, R., Wilcock, R. J., Chem. Rev. 1977, 77, 223-262.


Changed IUPAC name from terbutryn to 2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine for better handling/standardization.

Renamed mobley_5056289 from 2-methyltetrahydrofuran to (2S)-2-methyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_8785107 from 2,5-dimethyltetrahydrofuran to (2S,5S)-2,5-dimethyltetrahydrofuran (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_4699732 from 1,2-dichloropropane to (2S)-1,2-dichloropropane (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_2518989 from 2-(2-chloro-1-diethoxyphosphinothioylsulfanylethyl)isoindole-1,3-dione to 2-[(1S)-2-chloro-1-diethoxyphosphinothioylsulfanyl-ethyl]isoindoline-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_2792521 from hex-2-enal to (E)-hex-2-enal (the name from the 3D structure) since the former did not completely specify stereochemistry.


Experimental value provided by J. Peter Guthrie, University of Western Ontario, 10/23/2013, as a weighted average of the Buttery et al. and Karl et al. values noted in the experimental reference field.

Renamed mobley_628086 from 1,1,1-trifluoropropan-2-ol to (2S)-1,1,1-trifluoropropan-2-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_194273 from bromacil to 5-bromo-6-methyl-3-[(1S)-1-methylpropyl]-1H-pyrimidine-2,4-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from parathion to diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane for better handling/standardization.

Updated 10/22/13 using the mean of experimental data from two sources from J. Peter Guthrie --  Watts & Brimblecombe (1987) and Taft & Abraham et al. (1985). Uncertainty taken as the standard deviation across the two datapoints..


Changed IUPAC name from trimethyl orthotrifluoroacetate to 1,1,1-trifluoro-2,2,2-trimethoxyethane for better handling/standardization.

Changed IUPAC name from pyrazon to 5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one for better handling/standardization.

Renamed mobley_1417007 from captan to (3aR,7aR)-2-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_8668219 from 2,3-dimethylpentane to (3R)-2,3-dimethylpentane (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from d-glucose to (2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol for better handling/standardization.

Renamed mobley_5200358 from aldicarb to [(Z)-(2-methyl-2-methylsulfanyl-propylidene)amino] N-methylcarbamate (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from propanil to N-(3,4-dichlorophenyl)propanimidic acid for better handling/standardization.

Renamed mobley_9913368 from (E)-1,2-dichloroethylene to (E)-1,2-dichloroethylene (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from carbophenothion to 4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane for better handling/standardization.

Renamed mobley_2183616 from sec-butylbenzene to [(1S)-1-methylpropyl]benzene (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from glycerol triacetate to 2,3-diacetoxypropyl acetate for better handling/standardization.

Former IUPAC name Nerol replaced with one generated from the 3D structure, (2Z)-3,7-dimethylocta-2,6-dien-1-ol

Changed IUPAC name from ethyleneglycol mononitrate to 2-(nitrooxy)ethan-1-ol for better handling/standardization.

Changed IUPAC name from trichlorfon to (1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol for better handling/standardization.

Renamed mobley_7676709 from 6-isopropyl-3-methyl-1-cyclohex-2-enone to (6S)-6-isopropyl-3-methyl-cyclohex-2-en-1-one (the name from the 3D structure) since the former did not completely specify stereochemistry.


Formaldehyde is covalently hydrated in water. Our value here is the true free energy of hydration (based on the concentration of formaldehyde in gas vs in water) as opposed to the apparent one. See Guthrie, J. P., J. Am. Chem. Soc. 2000, 122, 5529-5538.


Renamed mobley_9112978 from pent-2-ene to (Z)-pent-2-ene (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_7983227 from 2-methylbutan-1-ol to (2R)-2-methylbutan-1-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_7610437 from 2-methylpentan-3-ol to (3R)-2-methylpentan-3-ol (the name from the 3D structure) since the former did not completely specify stereochemistry.


Changed IUPAC name from pirimor to 2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate for better handling/standardization.

Renamed mobley_9883303 from 3-methylhexane to (3R)-3-methylhexane (the name from the 3D structure) since the former did not completely specify stereochemistry.


Renamed mobley_1527293 from flurbiprofen to (2S)-2-(3-fluoro-4-phenyl-phenyl)propanoic acid (the name from the 3D structure) since the former did not completely specify stereochemistry.