- InChI
- InChI=1S/C6H12N2O3/c1-4(6(10)11)8-5(9)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)
- InChI Key
- OSOCQWFTTAPWEK-UHFFFAOYSA-N
- Formula
- C6H12N2O3
- SMILES
- CC(NC(=O)CCN)C(=O)O
- Molecular Weight1
- 160.17
- CAS
- 34322-87-7
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | -241.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -462.58 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 75.81 | kJ/mol | Joback Calculated Property |
| log10WS | 0.06 | Crippen Calculated Property | |
| logPoct/wat | -1.075 | Crippen Calculated Property | |
| McVol | 124.370 | ml/mol | McGowan Calculated Property |
| Pc | 4456.32 | kPa | Joback Calculated Property |
| Tboil | 658.86 | K | Joback Calculated Property |
| Tc | 852.80 | K | Joback Calculated Property |
| Tfus | 438.98 | K | Joback Calculated Property |
| Vc | 0.461 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [330.70; 375.45] | J/mol×K | [658.86; 852.80] | 
|
| Cp,gas | 330.70 | J/mol×K | 658.86 | Joback Calculated Property |
| Cp,gas | 339.36 | J/mol×K | 691.18 | Joback Calculated Property |
| Cp,gas | 347.52 | J/mol×K | 723.51 | Joback Calculated Property |
| Cp,gas | 355.19 | J/mol×K | 755.83 | Joback Calculated Property |
| Cp,gas | 362.40 | J/mol×K | 788.16 | Joback Calculated Property |
| Cp,gas | 369.14 | J/mol×K | 820.48 | Joback Calculated Property |
| Cp,gas | 375.45 | J/mol×K | 852.80 | Joback Calculated Property |
| Cp,solid | [196.00; 196.00] | J/mol×K | [298.00; 298.00] |
|
| Cp,solid | 196.00 | J/mol×K | 298.00 | NIST |
| Cp,solid | 196.00 | J/mol×K | 298.00 | NIST |
| ΔfusH | 58.30 | kJ/mol | 480.05 | NIST |
Similar Compounds
Find more compounds similar to «beta»-Alanyl-«beta»-alanine.
Sources
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