Experimental data for molecule 70
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 70 |
7956 |
Cyanuric acid |
|
C3H3N3O3 |
129.075 |
0 |
108-80-5 |
ZFSLODLOARCGLH-UHFFFAOYSA-N |
C1(=O)NC(=O)NC(=O)N1 |
1,3,5-triazinane-2,4,6-trione |
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 |
| 70 |
Cyanuric acid |
-18.06 |
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 |
| 70 |
Cyanuric acid |
H3L |
6.88 |
nan |
|
None |
17CRC0525 |
|
|
|
None |
| 70 |
Cyanuric acid |
H2L |
11.4 |
nan |
|
None |
17CRC0525 |
|
|
|
None |
| 70 |
Cyanuric acid |
HL |
13.5 |
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. |
| 13FreeSolv |
David L. Mobley, Experimental and Calculated Small Molecule Hydration Free Energies. eScholarship. Version 0.32. |
|
|
