Experimental data for molecule 121
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 121 |
176 |
Acetic acid |
Acid_oooodi |
C2H4O2 |
60.05196 |
0 |
64-19-7 |
QTBSBXVTEAMEQO-UHFFFAOYSA-N |
CC(=O)O |
acetic acid |
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 |
| 121 |
Acetic acid |
Hg2+ |
logβ |
ML |
M; L |
25 |
0.0 |
None |
4.3 |
|
|
|
04MSM |
| 121 |
Acetic acid |
Hg2+ |
logβ |
ML |
M; L |
25 |
0.1 |
None |
3.74 |
|
|
|
04MSM |
| 121 |
Acetic acid |
Hg2+ |
logβ |
ML |
M; L |
25 |
0.5 |
None |
3.59 |
|
|
|
04MSM |
| 121 |
Acetic acid |
Hg2+ |
logβ |
ML |
M; L |
25 |
1.0 |
NaClO4 |
3.57 |
|
|
|
04MSM |
| 121 |
Acetic acid |
Hg2+ |
logβ |
ML |
M; L |
25 |
2.0 |
NaClO4 |
4.00 |
|
|
|
04MSM |
| 121 |
Acetic acid |
Hg2+ |
logβ |
ML |
M; L |
25 |
3.0 |
NaClO4 |
4.22 |
|
|
|
04MSM |
| 121 |
Acetic acid |
Hg2+ |
logβ |
ML2 |
M; L; L |
25 |
3.0 |
NaClO4 |
8.45 |
|
|
|
04MSM |
Solvation Free Energy
| MolID |
Name |
ΔGsolv (kcal/mol) |
Reference |
| 121 |
Acetic acid |
-6.7 |
12MNSol |
| 121 |
Acetic acid |
-6.69 |
13FreeSolv |
| 121 |
Acetic acid |
-6.7 |
09MCT |
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 |
| 121 |
Acetic acid |
HL |
4.756 |
25.0 |
|
None |
17CRC0525 |
|
|
|
None |
| 121 |
Acetic acid |
HL |
4.757 |
25 |
0.0 |
None |
04MSM |
0.10 |
22.1 |
|
04MSM |
| 121 |
Acetic acid |
HL |
4.56 |
25 |
0.1 |
None |
04MSM |
-0.10 |
20.5 |
|
04MSM |
| 121 |
Acetic acid |
HL |
4.50 |
25 |
0.5 |
None |
04MSM |
-0.22 |
19.9 |
|
04MSM |
| 121 |
Acetic acid |
HL |
4.52 |
25 |
1.0 |
NaClO4 |
04MSM |
-0.34 |
19.9 |
|
04MSM |
| 121 |
Acetic acid |
HL |
4.80 |
25 |
2.0 |
NaClO4 |
04MSM |
|
|
|
None |
| 121 |
Acetic acid |
HL |
5.015 |
25 |
3.0 |
NaClO4 |
04MSM |
-0.73 |
20.5 |
|
04MSM |
References
| RefID |
Reference |
| 17CRC0525 |
"Dissociation Constants of Organic 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. |
| 13FreeSolv |
David L. Mobley, Experimental and Calculated Small Molecule Hydration Free Energies. eScholarship. Version 0.32. |
| 12MNSol |
Marenich et al., Minnesota Solvation Database-version 2012. |
| 04MSM |
Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8 |
| 09MCT |
Marenich et al., J. Phys. Chem. B, 2009, 113 (18) 6378-6396. |
|
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