- InChI
- InChI=1S/C11H21NO3/c1-7(2)8(9(13)15-6)12-10(14)11(3,4)5/h7-8H,1-6H3,(H,12,14)
- InChI Key
- ZOMUUMHLEGAWIX-UHFFFAOYSA-N
- Formula
- C11H21NO3
- SMILES
- COC(=O)C(NC(=O)C(C)(C)C)C(C)C
- Molecular Weight1
- 215.29
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5404 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -727.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.26 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.65 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.346 | Crippen Calculated Property | |
| McVol | 184.840 | ml/mol | McGowan Calculated Property |
| Pc | 2147.32 | kPa | Joback Calculated Property |
| Inp | [1343.00; 1343.00] |
|
|
| Inp | 1343.00 | NIST | |
| Inp | 1343.00 | NIST | |
| Tboil | 493.38 | K | Relay (1.0) Calculated Property |
| Tc | 699.88 | K | Relay (1.0) Calculated Property |
| Tfus | 330.46 | K | Relay (1.0) Calculated Property |
| Vc | 0.669 | 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 | [270.19; 623.39] | 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 | -3.39000e+00 | |||
| Coefficient B | 1.17992e+00 | |||
| Coefficient C | -6.88100e-04 | |||
| Coefficient D | 1.34960e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 270.19 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 333.89 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 390.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 440.39 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 484.05 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 521.87 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 554.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 581.73 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 604.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 623.39 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to l-Valine, N-pivaloyl-, methyl ester.
Sources
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