- InChI
- InChI=1S/C6H13NO2/c1-4-5(7-2)6(8)9-3/h5,7H,4H2,1-3H3
- InChI Key
- INBBIXRVEUBDRU-UHFFFAOYSA-N
- Formula
- C6H13NO2
- SMILES
- CCC(NC)C(=O)OC
- Molecular Weight1
- 131.17
- Other Names
-
- Methyl (2S)-2-(methylamino)butanoate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- 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 |
|---|---|---|---|
| ω | 0.4361 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -403.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.44 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.157 | Crippen Calculated Property | |
| McVol | 112.820 | ml/mol | McGowan Calculated Property |
| Pc | 3199.16 | kPa | Joback Calculated Property |
| Inp | [900.40; 900.40] |
|
|
| Inp | 900.40 | NIST | |
| Inp | 900.40 | NIST | |
| Tboil | 420.44 | K | Relay (1.0) Calculated Property |
| Tc | 612.95 | K | Relay (1.0) Calculated Property |
| Tfus | 273.74 | K | Relay (1.0) Calculated Property |
| Vc | 0.404 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [164.97; 374.41] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 1.99510e+01 | |||
| Coefficient B | 6.01160e-01 | |||
| Coefficient C | -2.59800e-04 | |||
| Coefficient D | 1.31000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 164.97 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 200.69 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 233.20 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 262.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 288.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 311.90 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 331.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 349.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 363.20 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 374.41 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to D-2-Aminobutyric acid, N-methyl-, methyl ester.
Sources
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