Experimental data for molecule 11
Basic Information
| MolID |
PubChemID |
Name |
PhrName |
Formula |
Mol Weight (g/mol) |
Charge |
CAS |
InChiKey |
SMILES |
IUPAC Name |
| 11 |
1176 |
Urea; Carbamide |
|
CH4N2O |
60.056 |
0 |
57-13-6 |
XSQUKJJJFZCRTK-UHFFFAOYSA-N |
C(=O)(N)N |
urea |
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 |
| 11 |
Urea; Carbamide |
Hg2+ |
logK |
ML |
M; L |
30 |
0.1 |
None |
2.1 |
|
|
|
04MSM |
Solvation Free Energy
| MolID |
Name |
ΔGsolv (kcal/mol) |
Reference |
| 11 |
Urea; Carbamide |
-13.8 |
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 |
| 11 |
Urea; Carbamide |
HL |
0.1 |
25 |
0.0 |
None |
04MSM |
|
|
|
None |
| 11 |
Urea; Carbamide |
HL |
0.10 |
25 |
0.1 |
None |
04MSM |
-1 |
-2 |
|
04MSM |
References
| RefID |
Reference |
| 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 |
|
|
