Experimental data for molecule 76
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 76 |
980 |
4-Nitrophenol |
|
C6H5NO3 |
139.11 |
0 |
100-02-7 |
BTJIUGUIPKRLHP-UHFFFAOYSA-N |
C1=CC(=CC=C1[N+](=O)[O-])O |
4-nitrophenol |
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 |
| 76 |
4-Nitrophenol |
Hg2+ |
logK |
ML |
M; L |
25 |
1.0 |
NaClO4 |
6.29 |
|
|
|
04MSM |
| 76 |
4-Nitrophenol |
Hg2+ |
logβ |
ML2 |
M; L; L |
25 |
1.0 |
NaClO4 |
12.34 |
|
|
|
04MSM |
Solvation Free Energy
| MolID |
Name |
ΔGsolv (kcal/mol) |
Reference |
| 76 |
4-Nitrophenol |
-10.64 |
13FreeSolv |
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 |
| 76 |
4-Nitrophenol |
HL |
7.15 |
25.0 |
|
None |
17CRC0525 |
-4.64 |
17.1 |
|
04MSM |
| 76 |
4-Nitrophenol |
HL |
6.96 |
25 |
0.1 |
None |
04MSM |
-4.8 |
15.8 |
|
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. |
| 04MSM |
Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8 |
