- InChI
- InChI=1S/C16H23NO3/c1-4-13-5-7-14(8-6-13)16(19)17-10-9-15(18)20-11-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,17,19)
- InChI Key
- LMAJCEWWZVFOQQ-UHFFFAOYSA-N
- Formula
- C16H23NO3
- SMILES
-
CCc1ccc(C(=O)NCCC(=O)OCC(C)C)c
c1 - Molecular Weight1
- 277.36
- 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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -601.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.86 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.568 | Crippen Calculated Property | |
| McVol | 231.530 | ml/mol | McGowan Calculated Property |
| Pc | 1812.32 | kPa | Joback Calculated Property |
| Inp | 2259.00 | NIST | |
| Tboil | 623.52 | K | Relay (1.0) Calculated Property |
| Tc | 840.13 | K | Relay (1.0) Calculated Property |
| Tfus | 318.74 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [672.16; 748.02] | J/mol×K | [759.16; 964.02] | 
|
| Cp,gas | 672.16 | J/mol×K | 759.16 | Joback Calculated Property |
| Cp,gas | 687.35 | J/mol×K | 793.30 | Joback Calculated Property |
| Cp,gas | 701.49 | J/mol×K | 827.45 | Joback Calculated Property |
| Cp,gas | 714.60 | J/mol×K | 861.59 | Joback Calculated Property |
| Cp,gas | 726.70 | J/mol×K | 895.73 | Joback Calculated Property |
| Cp,gas | 737.83 | J/mol×K | 929.87 | Joback Calculated Property |
| Cp,gas | 748.02 | J/mol×K | 964.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-(4-ethylbenzoyl)-, isobutyl ester.
Sources
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