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All Availabe Elements in Aqua-mer

Elements in Aqua-mer are classfied in two families, experimental measured compounds and theoretical calculated compounds.

Annotation (Details)

Keyword Explanation
ElementAn 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".
SpeciesFormula for the master species, including its charge.
AlkalinityAlkalinity contribution of the master species.
GFW_or_FormulaDefault 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_ElementThis field is required for primary master species and must be the gram formula weight for the pure element, not for an aqueous species.
StructureThe 3D strucure and other information of this molecule.
PubChem CIDThe PubChem CID of this molecule.
IUPAC nameThe IUPAC name of this molecule.
SMILESThe canonical SMILE strucure of this molecule.

Experimental species

Element Species Alkalinity GFW_or_Formula GFW_for_Element Reference Note
Al Al+3 0.0 Al 26.9815 Phreeqc
Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 Phreeqc
B H3BO3 0.0 B 10.81 Phreeqc
Ba Ba+2 0.0 Ba 137.34 Phreeqc
Br Br- 0.0 Br 79.904 Phreeqc
C CO3-2 2.0 HCO3 12.0111 Phreeqc
C(+4) CO3-2 2.0 HCO3 Phreeqc
C(-4) CH4 0.0 CH4 Phreeqc
Ca Ca+2 0.0 Ca 40.08 Phreeqc
Cd Cd+2 0.0 Cd 112.4 Phreeqc
Cl Cl- 0.0 Cl 35.453 Phreeqc
Cu Cu+2 0.0 Cu 63.546 Phreeqc
Cu(+1) Cu+1 0.0 Cu Phreeqc
Cu(+2) Cu+2 0.0 Cu Phreeqc
Cys Cys-2 0.0 Cys 119.1423 SCB # Cysteine[2-]
Dmps Dmps-3 0.0 Dmps 188.289 CA80
E e- 0.0 0.0 0.0 Phreeqc
Edta Edta-4 0.0 Edta 288.2141 SCB SCB 22 Sept 03
F F- 0.0 F 18.9984 Phreeqc
Fe Fe+2 0.0 Fe 55.847 Phreeqc
Fe(+2) Fe+2 0.0 Fe Phreeqc
Fe(+3) Fe+3 -2.0 Fe Phreeqc
Gsh Gsh-3 0.0 Gsh 304.29966 SCB # Glutathione[3-]
H H+ -1.0 H 1.008 Phreeqc
H(0) H2 0.0 H Phreeqc
H(1) H+ -1.0 0 Phreeqc
Hdg Hdg 0.0 Hdg 2.016 Phreeqc # H2 gas
Hg Hg+2 0.0 Hg 200.59 SCB
I I- 0.0 I 126.904 SCB
K K+ 0.0 K 39.102 Phreeqc
Li Li+ 0.0 Li 6.939 Phreeqc
Mg Mg+2 0.0 Mg 24.312 Phreeqc
Mmm Mmm+ 0.0 Mmm 215.625 SCB # Mono-methylmercury
Mn Mn+2 0.0 Mn 54.938 Phreeqc
Mn(+2) Mn+2 0.0 Mn Phreeqc
Mn(+3) Mn+3 0.0 Mn Phreeqc
Mtg Mtg 0.0 Mtg 16.032 Phreeqc # CH4 gas
N NO3- 0.0 N 14.0067 Phreeqc
N(+3) NO2- 0.0 N Phreeqc
N(+5) NO3- 0.0 N Phreeqc
N(-3) NH4+ 0.0 N 14.0067 Phreeqc
N(0) N2 0.0 N Phreeqc
Na Na+ 0.0 Na 22.9898 Phreeqc
Ntg Ntg 0.0 Ntg 28.0134 Phreeqc # N2 gas
O H2O 0.0 O 16.0 Phreeqc
O(-2) H2O 0.0 0 Phreeqc
O(0) O2 0.0 O Phreeqc
Oxg Oxg 0.0 Oxg 32.0 Phreeqc # O2 gas
P PO4-3 2.0 P 30.9738 Phreeqc
Pb Pb+2 0.0 Pb 207.19 Phreeqc
Psh Psh-2 0.0 Psh 147.1955 SCB # Penicillamine[2-]
S SO4-2 0.0 SO4 32.064 Phreeqc
S(-2) HS- 1.0 S Phreeqc
S(6) SO4-2 0.0 SO4 Phreeqc
Sg H2Sg 1.0 H2Sg 34.08 Phreeqc
Si H4SiO4 0.0 SiO2 28.0843 Phreeqc
Sr Sr+2 0.0 Sr 87.62 Phreeqc
Tsh Tsh-2 0.0 Tsh 90.1011 ZH04 # Thioglycolate[2-]
Zn Zn+2 0.0 Zn 65.37 Phreeqc


Calculated 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
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
Phreeqc https://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc/index.html
SCB Scott C Brooks Contribution
ZH04 Zhang, J.Z., Wang, F.Y., House, J.D. and Page, B. (2004) Thiols in wetland interstitial waters and their role in mercury and methylmercury speciation. Limnol. Oceanogr. 49, 2276-2286
CA80 Casas, J.S. and Jones, Mark, M., Mercury(II) complexes with sulfhydryl containing chelating agents: Stability constant inconsistencies and their resolution., Journal of Inorganic and Nuclear Chemistry., Vol. 42, pp. 99-102
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