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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
 
Created September 25, 2015, Updated May 22, 2018