Experimental data for molecule 130
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 130 |
962 |
Water |
|
H2O |
18.015 |
0 |
7732-18-5 |
XLYOFNOQVPJJNP-UHFFFAOYSA-N |
O |
oxidane |
Stability Constants
| MolID |
Name |
Metal |
Constant |
Species |
Reactants |
T (°C) |
Ionic Strength (M) |
Electrolyte |
logβ (or logK) |
ΔrH° (kcal/mol) |
ΔrS° (kcal/mol) |
ΔrG° (kcal/mol) |
Ref. for Thermal Dynamics Data |
| 130 |
Water |
Hg2+ |
logβ |
ML |
M; L |
25 |
0.0 |
None |
10.60 |
|
|
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML |
M; L |
25 |
0.1 |
None |
10.20 |
|
|
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML |
M; L |
25 |
0.5 |
None |
10.04 |
|
|
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML |
M; L |
25 |
1.0 |
NaClO4 |
10.13 |
-8.5 |
17.8 |
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML |
M; L |
25 |
3.0 |
NaClO4 |
10.71 |
-8.0 |
18.8 |
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML2 |
M; L; L |
25 |
0.0 |
None |
21.83 |
|
|
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML2 |
M; L; L |
25 |
0.1 |
None |
21.20 |
|
|
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML2 |
M; L; L |
25 |
0.5 |
None |
21.18 |
|
|
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML2 |
M; L; L |
25 |
1.0 |
NaClO4 |
21.27 |
|
|
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML2 |
M; L; L |
25 |
2.0 |
NaNO3 |
21.62 |
-17.2 |
39.6 |
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML2 |
M; L; L |
25 |
3.0 |
NaClO4 |
22.20 |
-18.0 |
41.2 |
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
M2L |
M; M; L |
25 |
0.0 |
None |
10.7 |
|
|
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
M2L |
M; M; L |
25 |
3.0 |
NaClO4 |
11.3 |
-10.0 |
18.2 |
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML3 |
M; L; L; L |
25 |
0.0 |
None |
35.6 |
|
|
|
04MSM |
| 130 |
Water |
Hg2+ |
logβ |
ML3 |
M; L; L; L |
25 |
3.0 |
NaClO4 |
36.1 |
|
|
|
04MSM |
| 130 |
Water |
Hg2+ |
logK |
M(OH) |
M; OH |
25 |
0.0 |
None |
-25.44 |
|
|
|
04MSM |
| 130 |
Water |
Hg2+ |
logK |
M(OH) |
M; OH |
25 |
3.0 |
NaClO4 |
-25.62 |
21.4 |
-45.4 |
|
04MSM |
Solvation Free Energy
| MolID |
Name |
ΔGsolv (kcal/mol) |
Reference |
| 130 |
Water |
-6.32 |
06RACK |
| 130 |
Water |
-6.31 |
12MNSol |
pKa
| MolID |
Name |
Species |
pKa |
T (°C) |
Ionic Strength (M) |
Electrolyte |
Ref. for pKa |
ΔrH° (kcal/mol) |
ΔrS° (kcal/mol) |
ΔrG° (kcal/mol) |
Ref. for Thermal Dynamics Data |
| 130 |
Water |
HL |
13.995 |
25.0 |
0.0 |
None |
17CRC0524 |
|
|
|
None |
| 130 |
Water |
HL |
13.997 |
25 |
0.0 |
None |
04MSM |
-13.34 |
19.3 |
|
04MSM |
| 130 |
Water |
HL |
13.71 |
25 |
1.0 |
NaCl |
04MSM |
-13.71 |
16.7 |
|
04MSM |
| 130 |
Water |
HL |
14.20 |
25 |
3.0 |
NaClO4 |
04MSM |
-13.08 |
21.1 |
|
04MSM |
References
| RefID |
Reference |
| 17CRC0524 |
"Dissociation Constants of Inorganic Acids and Bases," in CRC Handbook of Chemistry and Physics, 97th Edition (Internet Version 2017), W. M. Haynes, ed., CRC Press/Taylor & Francis, Boca Raton, FL. |
| 12MNSol |
Marenich et al., Minnesota Solvation Database-version 2012. |
|
|
| 06RACK |
Rizzo et al., J. Chem. Theory Comput., 2006, 2(1) 128-139. |
| 04MSM |
Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8 |
