- InChI
- InChI=1S/C15H21NO4/c1-10(2)8-13(15(18)20-4)16-14(17)11-6-5-7-12(9-11)19-3/h5-7,9-10,13H,8H2,1-4H3,(H,16,17)
- InChI Key
- SKJJXKHVIBIVQA-UHFFFAOYSA-N
- Formula
- C15H21NO4
- SMILES
-
COC(=O)C(CC(C)C)NC(=O)c1cccc(O
C)c1 - Molecular Weight1
- 279.33
- Other Names
-
- L-Lencine, N-(m-anisoyl)-, methyl ester
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -669.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.47 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.32 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.013 | Crippen Calculated Property | |
| McVol | 223.310 | ml/mol | McGowan Calculated Property |
| Inp | 2085.00 | NIST | |
| Tboil | 609.63 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [317.20; 725.22] | 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 | 2.33410e+01 | |||
| Coefficient B | 1.23248e+00 | |||
| Coefficient C | -5.87060e-04 | |||
| Coefficient D | 5.64600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 317.20 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 388.39 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 452.70 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 510.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 561.38 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 606.12 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 644.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 677.29 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 704.07 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 725.22 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to L-Leucine, N-(m-anisoyl)-, methyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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