Solvation Free Energies

Summary

Measuring and maintaining water quality is increasingly becoming a significant global issue.  As new chemicals are introduced into the water supply, development of the metrology of water pollutants is key to preserving the safety of our water resources [1].  

As a first step towards identifying the solubility of potential water contaminants, here we find the solvation energies of more than 200 organic molecules using first principles calculations.

Description

The table below provides solvation free energies and molecular information including InCHI codes, CAS numbers, and molecular names, as available.

Model Details

Calculations were performed using JDFTx [2].  The geometries of these molecules were taken from the CCBDB, and optimized in Gaussian 2003 using the B3LYP functional, and fixed for the solvation calculations. Pseudopotentials designed for high-throughput calculations were chosen, with a plane wave cutoff of 20 Hartree [3].  A linear solvation model was selected [4], and Coulomb truncation [5] was used, combined with a cell size slightly larger than 10 Bohr away from the atom nearest to the edge of the box. These calculations were performed using the PBE functional.

SOURCES

1. Pharmaceuticals and Illicit Drugs in Aquatic Systems.  Compiled by Brooks BW, Covaci A, Barcelo D., in Science of the Total Environment.
2. R. Sundararaman, D. Gunceler, K. Letchworth- Weaver, K. A. Schwarz, and T. A. Arias. JDFTx. http://jdftx.sourceforge.net, 2012.
3. Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, and David Vanderbilt. Pseudopotentials for high- throughput DFT calculations. Computational Materials Science, 81:446–452, Jan 2014. 
4. Deniz Gunceler, Kendra Letchworth-Weaver, Ravishankar Sundararaman, Kathleen A. Schwarz, and T. A. Arias. The importance of nonlinear fluid response in joint density-functional theory studies of battery systems. Modelling and Simulation in Materials Science and Engineering, 21(7):074005, 2013
5. Ravishankar Sundararaman and T. A. Arias. Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems. Physical Review B, 87:165122, Aug 2013.
6. Disclaimer:Certain commercial products are identified here to specify the experimental procedure adequately.Such identification is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that the materials or equipment identified are necessarily the best available for the purpose.

Major Accomplishments

Below is the datatable, where CAS is refers to the identifier of the molecule given by Chemical Abstracts Service (CAS), and InCHI is the IUPAC International Chemical Identifier.
 

Name	Formula	CAS	InCHI	Solvation free energy (eV)
Methane	CH4	74828	InChI=1S/CH4/h1H4	0.0179717
Acetylene	C2H2	74862	InChI=1S/C2H2/c1-2/h1-2H	-0.140827
Hydrogen cyanide	HCN	74908	InChI=1S/CHN/c1-2/h1H	-0.272594
Ethylene	C2H4	74851	InChI=1S/C2H4/c1-2/h1-2H2	-0.0232882
Formaldehyde	H2CO	50000	InChI=1S/CH2O/c1-2/h1H2	-0.151256
Ethane	C2H6	74840	InChI=1S/C2H6/c1-2/h1-2H3	0.0302266
methyl amine	CH3NH2	74895	InChI=1S/CH5N/c1-2/h2H2,1H3	-0.127078
Methyl alcohol	CH3OH	67561	InChI=1S/CH4O/c1-2/h2H,1H3	-0.186759
Methyl fluoride	CH3F	593533	InChI=1S/CH3F/c1-2/h1H3	-0.0806458
Thioformaldehyde	H2CS	865361	InChI=1S/CH2S/c1-2/h1H2	-0.0764597
Methyl phosphine	CH3PH2	593544	InChI=1S/CH5P/c1-2/h2H2,1H3	-0.017203
Methanethiol	CH3SH	74931	InChI=1S/CH4S/c1-2/h2H,1H3	-0.0800395
Methyl chloride	CH3Cl	74873	InChI=1S/CH3Cl/c1-2/h1H3	-0.0711778
		74839		-0.0624672
propyne	CH3CCH	74997	InChI=1S/C3H4/c1-3-2/h1H,2H3	-0.108023
cyclopropene	C3H4	2781853	InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2	-0.0336663
cyanamide	NH2CN	420042	InChI=1S/CH2N2/c2-1-3/h2H2	-0.538723
Acetonitrile	CH3CN	75058	InChI=1S/C2H3N/c1-2-3/h1H3	-0.272383
Acetaldehyde	CH3CHO	75070	InChI=1S/C2H4O/c1-2-3/h2H,1H3	-0.169965
Formic acid	HCOOH	64186	InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)	-0.312363
Ethene, fluoro-	CH2CHF	75025	InChI=1S/C2H3F/c1-2-3/h2H,1H2	-0.0577337
formyl fluoride	HFCO	1493023	InChI=1S/CHFO/c2-1-3/h1H	-0.175002
Propane	C3H8	74986	InChI=1S/C3H8/c1-3-2/h3H2,1-2H3	0.0364299
Ethylamine	CH3CH2NH2	75047	InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3	-0.12177
Dimethylamine	CH3NHCH3	124403	InChI=1S/C2H7N/c1-3-2/h3H,1-2H3	-0.072022
diaminomethane	NH2CH2NH2	2372885	InChI=1S/CH6N2/c2-1-3/h1-3H2	-0.281387
Methyl peroxide	CH3OOH	3031730	InChI=1S/CH4O2/c1-3-2/h2H,1H3	-0.230799
Dimethyl ether	CH3OCH3	115106	InChI=1S/C2H6O/c1-3-2/h1-2H3	-0.0629346
Ethanol	CH3CH2OH	64175	InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3	-0.170982
Methane, difluoro-	CH2F2	75105	InChI=1S/CH2F2/c2-1-3/h1H2	-0.121794
Chloroacetylene	HCCCl	593635	InChI=1S/C2HCl/c1-2-3/h1H	-0.0685021
Thioacetaldehyde	CH3CHS	6851930	InChI=1S/C2H4S/c1-2-3/h2H,1H3	-0.0938292
Formyl chloride	COHCl	2565302	InChI=1S/CHClO/c2-1-3/h1H	-0.133518
Ethene, chloro-	CH2CHCl	75014	InChI=1S/C2H3Cl/c1-2-3/h2H,1H2	-0.0420008
ethanethiol	CH3CH2SH	75081	InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3	-0.0670427
Dimethyl sulfide	CH3SCH3	75183	InChI=1S/C2H6S/c1-3-2/h1-2H3	-0.076068
Ethyl chloride	CH3CH2Cl	75003	InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3	-0.0649484
fluorochloromethane	CH2FCl	593704	InChI=1S/CH2ClF/c2-1-3/h1H2	-0.111265
methyl hypochlorite	CH3OCl	593782	InChI=1S/CH3ClO/c1-3-2/h1H3	-0.073154
Methylene chloride	CH2Cl2	75092	InChI=1S/CH2Cl2/c2-1-3/h1H2	-0.0950733
		593602		-0.0399531
		7726116		-0.128552
		74964		-0.0574943
		74975		-0.0908337
		74953		-0.089608
Diacetylene	C4H2	460128	InChI=1S/C4H2/c1-3-4-2/h1-2H	-0.149345
Cyanoacetylene	HCCCN	1070719	InChI=1S/C3HN/c1-2-3-4/h1H	-0.209201
cyclobutadiene	C4H4	1120532	InChI=1S/C4H4/c1-2-4-3-1/h1-4H	-0.0518463
1-Buten-3-yne	C2H3CCH	689974	InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2	-0.0920109
Butatriene	H2CCCCH2	2873509	InChI=1S/C4H4/c1-3-4-2/h1-2H2	-0.0600927
acrylonitrile	C3H3N	107131	InChI=1S/C3H3N/c1-2-3-4/h2H,1H2	-0.226254
1,3-Butadiene	CH2CHCHCH2	106990	InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2	-0.022065
1-Butyne	CHCCH2CH3	107006	InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3	-0.0898332
2-Butyne	CH3CCCH3	503173	InChI=1S/C4H6/c1-3-4-2/h1-2H3	-0.0703484
1,2-Butadiene	CH2CCHCH3	590192	InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3	-0.0281462
Cyclobutene	C4H6	822355	InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2	0.00518842
Methane, nitro-	CH3NO2	75525	InChI=1S/CH3NO2/c1-2(3)4/h1H3	-0.251086
Propylene oxide	C3H6O	75569	InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3	-0.100282
Ethene, 1,1-difluoro-	CH2CF2	75387	InChI=1S/C2H2F2/c1-2(3)4/h1H2	-0.0333181
Ethene, 1,2-difluoro-, (Z)-	C2H2F2	1630779	InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1-	-0.105371
Ethene, 1,2-difluoro-, (E)-	C2H2F2	1630780	InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1+	-0.0778824
Acetyl fluoride	CH3COF	557993	InChI=1S/C2H3FO/c1-2(3)4/h1H3	-0.177555
Isobutane	CH3CH(CH3)CH3	75285	InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3	0.041674
1-Propanamine	NH2CH2CH2CH3	107108	InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3	-0.110427
Ethylenediamine	C2H8N2	107153	InChI=1S/C2H8N2/c3-1-2-4/h1-4H2	-0.265181
2-Propanamine	CH3CH(NH2)CH3	75310	InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3	-0.0971945
1,2-Ethanediol	C2H6O2	107211	InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2	-0.353322
Ethane, methoxy-	CH3OC2H5	540670	InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3	-0.0497092
monoethanolamine	HOCH2CH2NH2	141435	InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2	-0.229556
1,2-difluoroethane	C2H4F2	624726	InChI=1S/C2H4F2/c3-1-2-4/h1-2H2	-0.179134
Ethane, 1,1-difluoro-	CH3CHF2	75376	InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3	-0.110969
Methane, trifluoro-	CHF3	75467	InChI=1S/CHF3/c2-1(3)4/h1H	-0.0960414
Thiourea	NH2CSNH2	62566	InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)	-0.620982
Thiirane, methyl-	C3H6S	1072431	InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3	-0.0692727
Thioacetone	CH3CSCH3	4756052	InChI=1S/C3H6S/c1-3(2)4/h1-2H3	-0.112666
1-chloro-1-propene(E)	C3H5Cl	16136859	InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+	-0.0408358
Acetyl Chloride	CH3COCl	75365	InChI=1S/C2H3ClO/c1-2(3)4/h1H3	-0.140114
chloroacetaldehyde	CH2ClCHO	107200	InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2	-0.189496
1-Propene, 3-chloro-	C3H5Cl	107051	InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2	-0.0870888
1-Propanethiol	C3H7SH	107039	InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3	-0.0598018
2-Propanethiol	CH3CHSHCH3	75332	InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3	-0.0575247
Dimethyl sulfoxide	CH3SOCH3	67685	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	-0.312672
Ethane, (methylthio)-	CH3SCH2CH3	624895	InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3	-0.06147
Ethane, 1-chloro-2-fluoro-	CH2FCH2Cl	762505	InChI=1S/C2H4ClF/c3-1-2-4/h1-2H2	-0.110763
Ethane, 1-chloro-1-fluoro-	CH3CHFCl	1615754	InChI=1S/C2H4ClF/c1-2(3)4/h2H,1H3	-0.0994774
Propane, 2-chloro-	CH3CHClCH3	75296	InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3	-0.058164
difluorochloromethane	CHF2Cl	75456	InChI=1S/CHClF2/c2-1(3)4/h1H	-0.0816114
Propane, 1-chloro-	CH2ClCH2CH3	540545	InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3	-0.0535776
Ethene, 1,2-dichloro-, (E)-	CHClCHCl	156605	InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+	-0.0396405
\ ; Ethene, 1,1-dichloro-	CH2CCl2	75354	InChI=1S/C2H2Cl2/c1-2(3)4/h1H2	-0.0258348
1,2-Ethanedithiol	CH2SHCH2SH	540636	InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2	-0.142932
Disulfide, dimethyl	CH3SSCH3	624920	InChI=1S/C2H6S2/c1-3-4-2/h1-2H3	-0.0828072
Ethane, 1,2-dichloro-	CH2ClCH2Cl	107062	InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2	-0.0962496
Ethane, 1,1-dichloro-	CH3CHCl2	75343	InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3	-0.0793431
fluorodichloromethane	CHFCl2	75434	InChI=1S/CHCl2F/c2-1(3)4/h1H	-0.0700158
Chloroform	CHCl3	67663	InChI=1S/CHCl3/c2-1(3)4/h1H	-0.0619175
		75263		-0.0524999
		106945		-0.0512311
		1511622		-0.0828783
		75274		-0.0618557
		106934		-0.0943907
		124481		-0.0644754
		75252		-0.0671361
		78808		-0.0863571
		6746947		-0.109449
		9000162		-0.275235
		110009		-0.0924853
		78795		-0.0225788
		142290		0.0131088
		1120565		0.000355339
		1574410		-0.0290837
		598254		-0.0180017
		78820		-0.217051
		1708298		-0.0933877
		1738369		-0.26404
		1191953		-0.16862
		1191997		-0.0793031
		15798648		-0.170207
		4170303		-0.196834
		1630940		0.0183434
		646048		0.016047
		563462		0.00606409
		109671		0.00896102
		287923		0.047792
		123751		-0.0552481
		2516349		-0.0835079
		598583		-0.168273
		646060		-0.14236
		598505		-0.476041
		123728		-0.143212
		109999		-0.071661
		79141		-0.392975
		78842		-0.133655
		56406		-0.415139
		109660		0.0504567
		78819		-0.0938135
		13952846		-0.0842358
		15892236		-0.141702
		598538		-0.0552447
		557175		-0.0280747
		78831		-0.149992
		71363		-0.154604
		109875		-0.101353
		504632		-0.288576
		1493114		-0.272586
		1708323		-0.0910761
		2211703		-0.0317903
		927731		-0.0731375
		563520		-0.0785129
		7611861		-0.0324957
		4894615		-0.0380786
		1551219		-0.0577291
		78864		-0.0435594
		71556		-0.0388589
		2311140		-0.0432578
		71432		-0.0293735
		110861		-0.138334
		592574		-0.0184385
		628411		-0.0204789
		930278		-0.0675681
		693027		-0.0746912
		693890		0.0231933
		110838		0.0190258
		144627		-0.444487
		110827		0.0550852
		563780		0.012325
		563791		0.0193649
		107879		-0.154049
		505226		-0.14
		56417		-0.421037
		110543		0.0598786
		96140		0.0552959
		107880		-0.33036
		76051		-0.338566
		108952		-0.22012
		279232		0.0500509
		100527		-0.16339