SOLUTION_MASTER_SPECIES
This keyword is used to define the correspondence between element names and aqueous primary and secondary master species. The alkalinity contribution of the master species, the gram formula weight used to convert mass units, and the element gram formula weight also are defined in this data block. Normally, this data block is included in the database file and only additions and modifications are included in the input file.
Annotation (Details)
Keyword | Explanation |
---|---|
Element | An element name or an element name followed by a valence state in parentheses. The element name must begin with a capital letter, followed by zero or more lower case letters or underscores ("_"). For calculated species, the element is named according to the following pattern "family_unique ID". |
Species | The formula for the master species, including its charge. |
Alkalinity | Alkalinity contribution of the master species. |
GFW_or_Formula | Default value used to convert input data in mass units to mole units for the element or element valence. Either gram formula weight or formula is required, but these items are mutually exclusive. |
GFW_for_Element | This field is required for primary master species and must be the gram formula weight for the pure element, not for an aqueous species. |
Structure | The 3D structure and other information of this molecule. |
PubChem CID | The PubChem CID of this molecule. |
IUPAC name | The IUPAC name of this molecule. |
SMILES | The canonical SMILE structure of this molecule. |
Solution master species
Element | Species | Alkalinity | GFW_or_Formula | GFW_for_Element | Structure | PubChem CID | IUPAC name | SMILES | Reference | Note |
---|---|---|---|---|---|---|---|---|---|---|
Acid_oooodh | Acid_oooodh-1 | 0.0 | CHO2 | 44.997654272 | Show | 284 | formic acid | [O]C=O | PLian2018 | |
Acid_oooodi | Acid_oooodi-1 | 0.0 | C2H3O2 | 59.013304336 | Show | 176 | acetic acid | CC(=O)[O] | PLian2018 | |
Acid_ooooea | Acid_ooooea-1 | 0.0 | C3H5O2 | 73.0289544 | Show | 1032 | propanoic acid | CCC(=O)[O] | PLian2018 | |
Acid_ooooeb | Acid_ooooeb-1 | 0.0 | C2H3O3 | 75.008218956 | Show | 757 | 2-hydroxyacetic acid | OCC(=O)[O] | PLian2018 | |
Acid_ooooec | Acid_ooooec-1 | 0.0 | C2H2FO2 | 77.003882524 | Show | 5237 | 2-fluoroacetic acid | [O]C(=O)CF | PLian2018 | |
Acid_ooooed | Acid_ooooed-1 | 0.0 | C4H3O2 | 83.013304336 | Show | 137547 | but-3-ynoic acid | [O]C(=O)CC#C | PLian2018 | |
Acid_ooooee | Acid_ooooee-1 | 0.0 | C3H2NO2 | 84.008553309 | Show | 9740 | 2-cyanoacetic acid | [O]C(=O)CC#N | PLian2018 | |
Acid_ooooef | Acid_ooooef-1 | 0.0 | C4H5O2 | 85.0289544 | Show | 32743 | but-3-enoic acid | [O]C(=O)CC=C | PLian2018 | |
Acid_ooooeg | Acid_ooooeg-1 | 0.0 | C4H7O2 | 87.044604464 | Show | 264 | butanoic acid | CCCC(=O)[O] | PLian2018 | |
Acid_ooooeh | Acid_ooooeh-1 | 0.0 | C3H5O3 | 89.02386902 | Show | 61503 | (2R)-2-hydroxypropanoic acid | [O]C(=O)[C@H](O)C | PLian2018 | |
Acid_ooooei | Acid_ooooei-1 | 0.0 | C3H5O3 | 89.02386902 | Show | 12251 | 2-methoxyacetic acid | COCC(=O)[O] | PLian2018 | |
Acid_ooooeo | Acid_ooooeo-1 | 0.0 | C3H3O2 | 71.013304336 | Show | 6581 | prop-2-enoic acid | [O]C(=O)C=C | PLian2018 | |
Acid_oooofa | Acid_oooofa-1 | 0.0 | C5H9O2 | 101.060254528 | Show | 6417 | 2,2-dimethylpropanoic acid | [O]C(=O)C(C)(C)C | PLian2018 | |
Acid_oooofb | Acid_oooofb-1 | 0.0 | C2H2NO4 | 103.998382549 | Show | 43581 | 2-nitroacetic acid | [O]C(=O)CN(=O)=O | PLian2018 | |
Acid_oooofc | Acid_oooofc-1 | 0.0 | C3H4ClO2 | 106.989982048 | Show | 2724540 | (2R)-2-chloropropanoic acid | C[C@H](C(=O)[O])Cl | PLian2018 | |
Acid_oooofd | Acid_oooofd-1 | 0.0 | C3H4ClO2 | 106.989982048 | Show | 7899 | 3-chloropropanoic acid | [O]C(=O)CCCl | PLian2018 | |
Acid_oooofe | Acid_oooofe-1 | 0.0 | C2F3O2 | 112.9850389 | Show | 6422 | 2,2,2-trifluoroacetic acid | [O]C(=O)C(F)(F)F | PLian2018 | |
Acid_ooooff | Acid_ooooff-1 | 0.0 | C4H6ClO2 | 121.005632112 | Show | 12300 | 4-chlorobutanoic acid | ClCCCC(=O)[O] | PLian2018 | |
Acid_oooofg | Acid_oooofg-1 | 0.0 | C7H5O2 | 121.0289544 | Show | 243 | benzoic acid | [O]C(=O)c1ccccc1 | PLian2018 | |
Acid_oooofh | Acid_oooofh-1 | 0.0 | C2HCl2O2 | 126.935359632 | Show | 6597 | 2,2-dichloroacetic acid | ClC(C(=O)[O])Cl | PLian2018 | |
Acid_oooofi | Acid_oooofi-1 | 0.0 | C8H7O2 | 135.044604464 | Show | 999 | 2-phenylacetic acid | [O]C(=O)Cc1ccccc1 | PLian2018 | |
Acid_oooofo | Acid_oooofo-1 | 0.0 | C2H2ClO2 | 92.974331984 | Show | 300 | 2-chloroacetic acid | [O]C(=O)CCl | PLian2018 | |
Acid_ooooga | Acid_ooooga-1 | 0.0 | C2H2BrO2 | 136.923816304 | Show | 6227 | 2-bromoacetic acid | [O]C(=O)CBr | PLian2018 | |
Acid_oooogb | Acid_oooogb-1 | 0.0 | C7H4ClO2 | 154.989982048 | Show | 8374 | 2-chlorobenzoic acid | [O]C(=O)c1ccccc1Cl | PLian2018 | |
Acid_oooogc | Acid_oooogc-1 | 0.0 | C7H4ClO2 | 154.989982048 | Show | 447 | 3-chlorobenzoic acid | Clc1cccc(c1)C(=O)[O] | PLian2018 | |
Acid_oooogd | Acid_oooogd-1 | 0.0 | C7H4ClO2 | 154.989982048 | Show | 6318 | 4-chlorobenzoic acid | [O]C(=O)c1ccc(cc1)Cl | PLian2018 | |
Acid_ooooge | Acid_ooooge-1 | 0.0 | C7H4NO4 | 166.014032613 | Show | 6108 | nan | [O]C(=O)c1ccc(cc1)N(=O)=O | PLian2018 | |
Acid_oooogo | Acid_oooogo-1 | 0.0 | C8H7O2 | 135.044604464 | Show | 7470 | 4-methylbenzoic acid | [O]C(=O)c1ccc(cc1)C | PLian2018 | |
Amine_oooaaa | Amine_oooaaa | 0.0 | C6H16N2 | 116.131348522 | Show | 67105 | N,N'-diethylethane-1,2-diamine | CCNCCNCC | PLian2018 | |
Amine_oooaab | Amine_oooaab | 0.0 | C8H11N | 121.089149357 | Show | 1001 | 2-phenylethanamine | NCCc1ccccc1 | PLian2018 | |
Amine_oooaac | Amine_oooaac | 0.0 | C8H15N | 125.120449485 | Show | 139756 | 1-prop-2-enylpiperidine | C=CCN1CCCCC1 | PLian2018 | |
Amine_oooaad | Amine_oooaad | 0.0 | C8H19N | 129.151749613 | Show | 1550466 | (2R)-N-[(2S)-butan-2-yl]butan-2-amine | CC[C@H](N[C@H](CC)C)C | PLian2018 | |
Amine_oooaae | Amine_oooaae | 0.0 | C8H19N | 129.151749613 | Show | 8143 | octan-1-amine | CCCCCCCCN | PLian2018 | |
Amine_oooaaf | Amine_oooaaf | 0.0 | C9H13N | 135.104799421 | Show | 84352 | N-benzylethanamine | CCNCc1ccccc1 | PLian2018 | |
Amine_oooaag | Amine_oooaag | 0.0 | C9H21N | 143.167399677 | Show | 16215 | nonan-1-amine | CCCCCCCCCN | PLian2018 | |
Amine_oooaah | Amine_oooaah | 0.0 | C10H21N | 155.167399677 | Show | 24946 | N-butylcyclohexanamine | CCCCNC1CCCCC1 | PLian2018 | |
Amine_oooaai | Amine_oooaai | 0.0 | C10H23N | 157.183049741 | Show | 8916 | decan-1-amine | CCCCCCCCCCN | PLian2018 | |
Amine_oooaao | Amine_oooaao | 0.0 | C6H16N2 | 116.131348522 | Show | 60993 | N',N'-diethylethane-1,2-diamine | NCCN(CC)CC | PLian2018 | |
Amine_oooaoa | Amine_oooaoa | 0.0 | C4H12N2 | 88.100048394 | Show | 1045 | butane-1,4-diamine | NCCCCN | PLian2018 | |
Amine_oooaob | Amine_oooaob | 0.0 | C6H13N | 99.104799421 | Show | 7965 | cyclohexanamine | NC1CCCCC1 | PLian2018 | |
Amine_oooaoc | Amine_oooaoc | 0.0 | C6H15N | 101.120449485 | Show | 8471 | N,N-diethylethanamine | CCN(CC)CC | PLian2018 | |
Amine_oooaod | Amine_oooaod | 0.0 | C6H15N | 101.120449485 | Show | 7912 | N-propan-2-ylpropan-2-amine | CC(NC(C)C)C | PLian2018 | |
Amine_oooaoe | Amine_oooaoe | 0.0 | C6H15N | 101.120449485 | Show | 8102 | hexan-1-amine | CCCCCCN | PLian2018 | |
Amine_oooaof | Amine_oooaof | 0.0 | C5H14N2 | 102.115698458 | Show | 66073 | N'-propylethane-1,2-diamine | CCCNCCN | PLian2018 | |
Amine_oooaog | Amine_oooaog | 0.0 | C5H14N2 | 102.115698458 | Show | 273 | pentane-1,5-diamine | NCCCCCN | PLian2018 | |
Amine_oooaoh | Amine_oooaoh | 0.0 | C7H9N | 107.073499293 | Show | 7504 | phenylmethanamine | NCc1ccccc1 | PLian2018 | |
Amine_oooaoi | Amine_oooaoi | 0.0 | C7H17N | 115.136099549 | Show | 8127 | heptan-1-amine | CCCCCCCN | PLian2018 | |
Amine_oooaoo | Amine_oooaoo | 0.0 | C4H12N2 | 88.100048394 | Show | 8070 | N,N'-dimethylethane-1,2-diamine | CNCCNC | PLian2018 | |
Amine_oooogf | Amine_oooogf | 0.0 | H3N | 17.026549101 | Show | 222 | azane | N | PLian2018 | |
Amine_oooogg | Amine_oooogg | 0.0 | CH5N | 31.042199165 | Show | 6329 | methanamine | CN | PLian2018 | |
Amine_oooogh | Amine_oooogh | 0.0 | C2H7N | 45.057849229 | Show | 674 | N-methylmethanamine | CNC | PLian2018 | |
Amine_oooogi | Amine_oooogi | 0.0 | C2H7N | 45.057849229 | Show | 6341 | ethanamine | CCN | PLian2018 | |
Amine_ooooha | Amine_ooooha | 0.0 | C3H9N | 59.073499293 | Show | 1146 | N,N-dimethylmethanamine | CN(C)C | PLian2018 | |
Amine_oooohb | Amine_oooohb | 0.0 | C3H9N | 59.073499293 | Show | 7852 | propan-1-amine | CCCN | PLian2018 | |
Amine_oooohc | Amine_oooohc | 0.0 | C3H9N | 59.073499293 | Show | 6363 | propan-2-amine | CC(N)C | PLian2018 | |
Amine_oooohd | Amine_oooohd | 0.0 | C2H8N2 | 60.068748266 | Show | 3301 | ethane-1,2-diamine | NCCN | PLian2018 | |
Amine_oooohe | Amine_oooohe | 0.0 | C4H9N | 71.073499293 | Show | 69391 | N-methylprop-2-en-1-amine | CNCC=C | PLian2018 | |
Amine_oooohf | Amine_oooohf | 0.0 | C4H9N | 71.073499293 | Show | 31268 | pyrrolidine | C1CCCN1 | PLian2018 | |
Amine_oooohg | Amine_oooohg | 0.0 | C4H11N | 73.089149357 | Show | 2724537 | (2R)-butan-2-amine | CC[C@H](N)C | PLian2018 | |
Amine_oooohh | Amine_oooohh | 0.0 | C4H11N | 73.089149357 | Show | 6385 | 2-methylpropan-2-amine | CC(N)(C)C | PLian2018 | |
Amine_oooohi | Amine_oooohi | 0.0 | C4H11N | 73.089149357 | Show | 8021 | N-ethylethanamine | CCNCC | PLian2018 | |
Amine_ooooho | Amine_ooooho | 0.0 | C3H7N | 57.057849229 | Show | 7853 | prop-2-en-1-amine | NCC=C | PLian2018 | |
Amine_ooooia | Amine_ooooia | 0.0 | C3H10N2 | 74.08439833 | Show | 447820 | (2R)-propane-1,2-diamine | NC[C@H](N)C | PLian2018 | |
Amine_ooooib | Amine_ooooib | 0.0 | C3H10N2 | 74.08439833 | Show | 428 | propane-1,3-diamine | NCCCN | PLian2018 | |
Amine_ooooic | Amine_ooooic | 0.0 | C5H11N | 85.089149357 | Show | 8082 | piperidine | C1CCCNC1 | PLian2018 | |
Amine_ooooid | Amine_ooooid | 0.0 | C5H13N | 87.104799421 | Show | 79882 | 2,2-dimethylpropan-1-amine | NCC(C)(C)C | PLian2018 | |
Amine_ooooie | Amine_ooooie | 0.0 | C5H13N | 87.104799421 | Show | 7894 | 3-methylbutan-1-amine | NCCC(C)C | PLian2018 | |
Amine_ooooif | Amine_ooooif | 0.0 | C5H13N | 87.104799421 | Show | 61236 | N,N-dimethylpropan-1-amine | CCCN(C)C | PLian2018 | |
Amine_ooooig | Amine_ooooig | 0.0 | C5H13N | 87.104799421 | Show | 12022 | N-ethyl-N-methylethanamine | CCN(CC)C | PLian2018 | |
Amine_ooooih | Amine_ooooih | 0.0 | C5H13N | 87.104799421 | Show | 8060 | pentan-1-amine | CCCCCN | PLian2018 | |
Amine_ooooii | Amine_ooooii | 0.0 | C4H12N2 | 88.100048394 | Show | 66071 | N'-ethylethane-1,2-diamine | NCCNCC | PLian2018 | |
Amine_ooooio | Amine_ooooio | 0.0 | C4H11N | 73.089149357 | Show | 8007 | butan-1-amine | CCCCN | PLian2018 | |
Hg | Hg+2 | 0.0 | Hg | 200.59 | Show | PLian2018 | ||||
Thiol_ooooaa | Thiol_ooooaa-1 | 0.0 | C4H9S | 89.042496288 | Show | 6387 | 2-methylpropane-2-thiol | CC([S])(C)C | PLian2018 | |
Thiol_ooooab | Thiol_ooooab-1 | 0.0 | C4H9S | 89.042496288 | Show | 8012 | butane-1-thiol | CCCC[S] | PLian2018 | |
Thiol_ooooac | Thiol_ooooac-2 | 0.0 | C2H2O2S | 89.977550304 | Show | 1133 | 2-sulfanylacetic acid | [O]C(=O)C[S] | PLian2018 | |
Thiol_ooooad | Thiol_ooooad-1 | 0.0 | C2H5S2 | 92.98326716 | Show | 10902 | ethane-1,2-dithiol | SCC[S] | PLian2018 | |
Thiol_ooooae | Thiol_ooooae-1 | 0.0 | C5H11S | 103.058146352 | Show | 15511 | 2-methylbutane-2-thiol | CCC([S])(C)C | PLian2018 | |
Thiol_ooooaf | Thiol_ooooaf-2 | 0.0 | C3H4O2S | 103.993200368 | Show | 7057985 | (2R)-2-sulfanylpropanoic acid | C[C@H](C(=O)[O])[S] | PLian2018 | |
Thiol_ooooag | Thiol_ooooag-2 | 0.0 | C3H4O2S | 103.993200368 | Show | 6514 | 3-sulfanylpropanoic acid | [O]C(=O)CC[S] | PLian2018 | |
Thiol_ooooah | Thiol_ooooah-1 | 0.0 | C3H5O2S | 105.0010254 | Show | 16907 | methyl 2-sulfanylacetate | COC(=O)C[S] | PLian2018 | |
Thiol_ooooai | Thiol_ooooai-1 | 0.0 | C4H9OS | 105.037410908 | Show | 28497 | 2-ethoxyethanethiol | [S]CCOCC | PLian2018 | |
Thiol_ooooao | Thiol_ooooao-1 | 0.0 | C2H5OS | 77.00611078 | Show | 1567 | 2-sulfanylethanol | OCC[S] | PLian2018 | |
Thiol_ooooba | Thiol_ooooba-1 | 0.0 | C4H9OS | 105.037410908 | Show | 548261 | 4-sulfanylbutan-1-ol | OCCCC[S] | PLian2018 | |
Thiol_oooobb | Thiol_oooobb-1 | 0.0 | C3H7O2S | 107.016675464 | Show | 6989207 | (2S)-3-sulfanylpropane-1,2-diol | OC[C@@H](C[S])O | PLian2018 | |
Thiol_oooobc | Thiol_oooobc-1 | 0.0 | C6H5S | 109.01119616 | Show | 7969 | benzenethiol | [S]c1ccccc1 | PLian2018 | |
Thiol_oooobd | Thiol_oooobd-1 | 0.0 | C2H2F3S | 114.982930724 | Show | 4133924 | 2,2,2-trifluoroethanethiol | [S]CC(F)(F)F | PLian2018 | |
Thiol_oooobe | Thiol_oooobe-1 | 0.0 | C6H11S | 115.058146352 | Show | 15290 | cyclohexanethiol | [S]C1CCCCC1 | PLian2018 | |
Thiol_oooobf | Thiol_oooobf-1 | 0.0 | C4H7O2S | 119.016675464 | Show | 12185 | ethyl 2-sulfanylacetate | CCOC(=O)C[S] | PLian2018 | |
Thiol_oooobg | Thiol_oooobg-1 | 0.0 | C4H7O2S | 119.016675464 | Show | 18050 | methyl 3-sulfanylpropanoate | COC(=O)CC[S] | PLian2018 | |
Thiol_oooobh | Thiol_oooobh-1 | 0.0 | C4H9S2 | 121.014567288 | Show | 79148 | butane-1,4-dithiol | SCCCC[S] | PLian2018 | |
Thiol_oooobi | Thiol_oooobi-1 | 0.0 | C3H7OS2 | 122.993831844 | Show | 6971262 | (2R)-2,3-bis(sulfanyl)propan-1-ol | OC[C@H](C[S])S | PLian2018 | |
Thiol_oooobo | Thiol_oooobo-1 | 0.0 | C4H9OS | 105.037410908 | Show | 12517151 | 2-methyl-2-sulfanylpropan-1-ol | OCC([S])(C)C | PLian2018 | |
Thiol_ooooca | Thiol_ooooca-1 | 0.0 | C7H7S | 123.026846224 | Show | 8712 | 2-methylbenzenethiol | Cc1ccccc1[S] | PLian2018 | |
Thiol_oooocb | Thiol_oooocb-1 | 0.0 | C7H7S | 123.026846224 | Show | 7930 | 3-methylbenzenethiol | Cc1cccc(c1)[S] | PLian2018 | |
Thiol_oooocc | Thiol_oooocc-1 | 0.0 | C7H7S | 123.026846224 | Show | 7811 | 4-methylbenzenethiol | Cc1ccc(cc1)[S] | PLian2018 | |
Thiol_oooocd | Thiol_oooocd-1 | 0.0 | C7H7S | 123.026846224 | Show | 7509 | phenylmethanethiol | [S]Cc1ccccc1 | PLian2018 | |
Thiol_ooooce | Thiol_ooooce-1 | 0.0 | C6H6NS | 124.022095197 | Show | 256071 | pyridin-2-ylmethanethiol | [S]Cc1ccccn1 | PLian2018 | |
Thiol_oooocf | Thiol_oooocf-1 | 0.0 | C7H7OS | 139.021760844 | Show | 84989 | 3-methoxybenzenethiol | COc1cccc(c1)[S] | PLian2018 | |
Thiol_oooocg | Thiol_oooocg-1 | 0.0 | C7H7OS | 139.021760844 | Show | 12765 | 4-methoxybenzenethiol | COc1ccc(cc1)[S] | PLian2018 | |
Thiol_ooooch | Thiol_ooooch-1 | 0.0 | C6H4ClS | 142.972223808 | Show | 16257 | 3-chlorobenzenethiol | [S]c1cccc(c1)Cl | PLian2018 | |
Thiol_ooooci | Thiol_ooooci-1 | 0.0 | C6H4ClS | 142.972223808 | Show | 7815 | 4-chlorobenzenethiol | [S]c1ccc(cc1)Cl | PLian2018 | |
Thiol_ooooco | Thiol_ooooco-1 | 0.0 | C3H7OS2 | 122.993831844 | Show | [S]C[C@](S)(O)C | PLian2018 | |||
Thiol_ooooda | Thiol_ooooda-1 | 0.0 | C8H7OS | 151.021760844 | Show | 4713180 | 1-(4-sulfanylphenyl)ethanone | CC(=O)c1ccc(cc1)[S] | PLian2018 | |
Thiol_oooodb | Thiol_oooodb-1 | 0.0 | C6H4NO2S | 153.996274373 | Show | 243576 | 3-nitrobenzenethiol | [S]c1cccc(c1)N(=O)=O | PLian2018 | |
Thiol_oooodc | Thiol_oooodc-1 | 0.0 | C6H4NO2S | 153.996274373 | Show | 15809 | nan | [S]c1ccc(cc1)N(=O)=O | PLian2018 | |
Thiol_oooodd | Thiol_oooodd-2 | 0.0 | C5H7NO3S | 161.014664089 | Show | 208825 | 2-[[(2R)-2-sulfanylpropanoyl]amino]acetic acid | C[C@H](C(=O)NCC(=O)[O])[S] | PLian2018 | |
Thiol_oooode | Thiol_oooode-1 | 0.0 | C6H11N2O2S | 175.054123602 | Show | 11949287 | (2R)-2-acetamido-N-methyl-3-sulfanylpropanamide | [S]C[C@@H](C(=O)NC)NC(=O)C | PLian2018 | |
Thiol_oooodf | Thiol_oooodf-1 | 0.0 | C5H11N2OS2 | 179.031279982 | Show | 71374118 | 1,3-bis(2-sulfanylethyl)urea | SCCNC(=O)NCC[S] | PLian2018 | |
Thiol_oooodg | Thiol_oooodg-1 | 0.0 | C6H4BrS | 186.921708128 | Show | 66049 | 4-bromobenzenethiol | [S]c1ccc(cc1)Br | PLian2018 | |
Thiol_oooodo | Thiol_oooodo-1 | 0.0 | C4H3N2O2S | 142.991523346 | Show | 221085 | 5-sulfanyl-1H-pyrimidine-2,4-dione | [S]c1c[nH]c(=O)[nH]c1=O | PLian2018 | |
Thiol_oooood | Thiol_oooood-1 | 0.0 | CH3S | 46.995546096 | Show | 878 | methanethiol | C[S] | PLian2018 | |
Thiol_oooooe | Thiol_oooooe-1 | 0.0 | C2H5S | 61.01119616 | Show | 6343 | ethanethiol | CC[S] | PLian2018 | |
Thiol_ooooof | Thiol_ooooof-1 | 0.0 | C3H5S | 73.01119616 | Show | 15264155 | prop-1-ene-2-thiol | CC(=C)[S] | PLian2018 | |
Thiol_ooooog | Thiol_ooooog-1 | 0.0 | C3H5S | 73.01119616 | Show | 13367 | prop-2-ene-1-thiol | [S]CC=C | PLian2018 | |
Thiol_oooooh | Thiol_oooooh-1 | 0.0 | C3H7S | 75.026846224 | Show | 6364 | propane-2-thiol | CC([S])C | PLian2018 | |
Thiol_oooooi | Thiol_oooooi-1 | 0.0 | C2H6NS | 76.022095197 | Show | 6058 | 2-aminoethanethiol | NCC[S] | PLian2018 |
References
RefID | Reference |
---|---|
PLian2018 | Lian, P.; Johnston, R. C.; Parks, J. M.; Smith, J. C. Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution, J. Phys. Chem. A. 2018, DOI: 10.1021/acs.jpca.8b01751 |