- InChI
- InChI=1S/C16H23NO4/c1-4-5-6-10-21-16(19)12(2)17-15(18)13-8-7-9-14(11-13)20-3/h7-9,11-12H,4-6,10H2,1-3H3,(H,17,18)
- InChI Key
- BBRWJFVTPPAVAU-UHFFFAOYSA-N
- Formula
- C16H23NO4
- SMILES
-
CCCCCOC(=O)C(C)NC(=O)c1cccc(OC
)c1 - Molecular Weight1
- 293.36
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -696.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.58 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.30 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.547 | Crippen Calculated Property | |
| McVol | 237.400 | ml/mol | McGowan Calculated Property |
| Pc | 1786.37 | kPa | Joback Calculated Property |
| Inp | 2340.00 | NIST | |
| Tboil | 617.37 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, 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 | [338.73; 776.27] | 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 | 2.41140e+01 | |||
| Coefficient B | 1.32156e+00 | |||
| Coefficient C | -6.38260e-04 | |||
| Coefficient D | 6.88600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 338.73 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 414.82 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 483.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 545.08 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 599.69 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 647.58 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 688.97 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 724.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 753.10 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 776.27 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(3-anisoyl)-, pentyl ester.
Sources
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