Experimental data for molecule 1
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 1 |
222 |
Ammonia |
Amine_oooogf |
H3N |
17.031 |
0 |
7664-41-7 |
QGZKDVFQNNGYKY-UHFFFAOYSA-N |
N |
azane |
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 |
| 1 |
Ammonia |
Hg2+ |
logβ |
ML |
M; L |
25 |
2 |
NH4NO3 |
8.75 |
-12.2 |
-0.9 |
0 |
04MSM |
| 1 |
Ammonia |
Hg2+ |
logβ |
ML2 |
M; L; L |
25 |
2 |
NH4NO3 |
17.22 |
-24.6 |
-3.8 |
0 |
04MSM |
| 1 |
Ammonia |
Hg2+ |
logβ |
ML3 |
M; L; L; L |
25 |
2 |
NH4NO3 |
18.2 |
-26.5 |
-5.7 |
0 |
04MSM |
| 1 |
Ammonia |
Hg2+ |
logβ |
ML4 |
M; L; L; L; L |
25 |
2 |
NH4NO3 |
19 |
-27.4 |
-5.1 |
0 |
04MSM |
Solvation Free Energy
| MolID |
Name |
ΔGsolv (kcal/mol) |
Reference |
| 1 |
Ammonia |
-4.29 |
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 |
| 1 |
Ammonia |
HL |
9.24 |
25 |
|
None |
04MSM |
-12.43 |
0.6 |
0 |
04MSM |
References
| RefID |
Reference |
| 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 |
