Experimental data for molecule 91
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 91 |
15965 |
4-Amino-3,5,6-trichloro-2-pyridinecarboxlic acid |
|
C6H3Cl3N2O2 |
241.452 |
0 |
1918-02-1 |
NQQVFXUMIDALNH-UHFFFAOYSA-N |
C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N |
4-amino-3,5,6-trichloropyridine-2-carboxylic 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 |
Solvation Free Energy
| MolID |
Name |
ΔGsolv (kcal/mol) |
Reference |
| 91 |
4-Amino-3,5,6-trichloro-2-pyridinecarboxlic acid |
-11.96 |
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 |
| 91 |
4-Amino-3,5,6-trichloro-2-pyridinecarboxlic acid |
HL |
3.6 |
nan |
|
None |
17CRC0525 |
|
|
|
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. |
| 12MNSol |
Marenich et al., Minnesota Solvation Database-version 2012. |
|
|
