Experimental data for molecule 128
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 128 |
7475 |
4-Nitroaniline |
|
C6H6N2O2 |
138.126 |
0 |
100-01-6 |
TYMLOMAKGOJONV-UHFFFAOYSA-N |
C1=CC(=CC=C1N)[N+](=O)[O-] |
4-nitroaniline |
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 |
Solvation Free Energy
| MolID |
Name |
ΔGsolv (kcal/mol) |
Reference |
| 128 |
4-Nitroaniline |
-9.45 |
12MNSol |
| 128 |
4-Nitroaniline |
-10.27 |
06RACK |
| 128 |
4-Nitroaniline |
-9.82 |
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 |
| 128 |
4-Nitroaniline |
HL |
1.02 |
25.0 |
|
None |
17CRC0525 |
|
|
|
None |
| 128 |
4-Nitroaniline |
HL |
1.015 |
25 |
0.0 |
None |
04MSM |
-3.8 |
-8.1 |
|
04MSM |
| 128 |
4-Nitroaniline |
HL |
1.04 |
25 |
0.1 |
None |
04MSM |
|
|
|
None |
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 |
| 06RACK |
Rizzo et al., J. Chem. Theory Comput., 2006, 2(1) 128-139. |
|
|
