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