- InChI
- InChI=1S/C8H15NO3/c1-5(2)7(8(11)12-4)9-6(3)10/h5,7H,1-4H3,(H,9,10)
- InChI Key
- KCHNPFJMSOGXIT-UHFFFAOYSA-N
- Formula
- C8H15NO3
- SMILES
- COC(=O)C(NC(C)=O)C(C)C
- Molecular Weight1
- 173.21
- CAS
- 52152-47-3
- Other Names
-
- N-Acetyl-DL-valine 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.
- I : 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 | 0.5140 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -653.99 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.91 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.320 | Crippen Calculated Property | |
| McVol | 142.570 | ml/mol | McGowan Calculated Property |
| Pc | 2802.44 | kPa | Joback Calculated Property |
| Inp | 1249.40 | NIST | |
| I | 1960.00 | NIST | |
| Tboil | 492.01 | K | Relay (1.0) Calculated Property |
| Tc | 681.50 | K | Relay (1.0) Calculated Property |
| Tfus | 322.00 | K | Relay (1.0) Calculated Property |
| Vc | 0.502 | 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 | [208.01; 467.15] | 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 | 2.38100e+01 | |||
| Coefficient B | 7.69080e-01 | |||
| Coefficient C | -3.53100e-04 | |||
| Coefficient D | 2.73600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 208.01 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 252.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 293.58 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 330.11 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 362.59 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 391.09 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 415.72 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 436.54 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 453.66 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 467.15 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to DL-Valine, N-acetyl-, methyl ester.
Sources
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