- InChI
- InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m1/s1
- InChI Key
- CEMZBWPSKYISTN-RXMQYKEDSA-N
- Formula
- C6H13NO2
- SMILES
- COC(=O)C(N)C(C)C
- Molecular Weight1
- 131.17
- CAS
- 4070-48-8
- Other Names
-
- Valine, methyl ester, L-
- (+)-L-Valine methyl ester
- Methyl valine
- Methyl L-valinate
- Valine methyl ester
- Val, methyl ester
- 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 | 0.4449 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -458.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.60 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.143 | Crippen Calculated Property | |
| McVol | 112.820 | ml/mol | McGowan Calculated Property |
| Pc | 3395.98 | kPa | Joback Calculated Property |
| Inp | [1017.00; 1028.00] |
|
|
| Inp | 1028.00 | NIST | |
| Inp | 1024.00 | NIST | |
| Inp | 1017.00 | NIST | |
| Tboil | 410.30 | K | Relay (1.0) Calculated Property |
| Tc | 608.10 | K | Relay (1.0) Calculated Property |
| Tfus | 307.75 | K | Relay (1.0) Calculated Property |
| Vc | 0.391 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [247.81; 309.32] | J/mol×K | [466.75; 662.45] |
|
| Cp,gas | 247.81 | J/mol×K | 466.75 | Joback Calculated Property |
| Cp,gas | 259.32 | J/mol×K | 499.37 | Joback Calculated Property |
| Cp,gas | 270.32 | J/mol×K | 531.98 | Joback Calculated Property |
| Cp,gas | 280.82 | J/mol×K | 564.60 | Joback Calculated Property |
| Cp,gas | 290.82 | J/mol×K | 597.22 | Joback Calculated Property |
| Cp,gas | 300.32 | J/mol×K | 629.83 | Joback Calculated Property |
| Cp,gas | 309.32 | J/mol×K | 662.45 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to L-Valine, methyl ester.
Sources
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