- InChI
- InChI=1S/C16H23NO4/c1-3-20-15(18)10-11-17(13-16(19)21-4-2)12-14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
- InChI Key
- JWYHGTSTWMQTHS-UHFFFAOYSA-N
- Formula
- C16H23NO4
- SMILES
-
CCOC(=O)CCN(CC(=O)OCC)Cc1ccccc
1 - Molecular Weight1
- 293.36
- CAS
- 795-18-6
- Other Names
-
- ethyl N-(2-ethoxy-2-oxoethyl)-N-(phenylmethyl)-«beta»-alaninate
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- 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 | 0.7574 | Relay (1.0) Calculated Property | |
| ΔfG° | -160.81 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -655.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.18 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.77 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.005 | Crippen Calculated Property | |
| McVol | 237.400 | ml/mol | McGowan Calculated Property |
| Pc | 1837.26 | kPa | Joback Calculated Property |
| Tboil | 624.68 | K | Relay (1.0) Calculated Property |
| Tc | 794.30 | K | Relay (1.0) Calculated Property |
| Tfus | 262.76 | K | Relay (1.0) Calculated Property |
| Vc | 0.866 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [689.82; 766.98] | J/mol×K | [757.18; 956.65] | 
|
| Cp,gas | 689.82 | J/mol×K | 757.18 | Joback Calculated Property |
| Cp,gas | 705.14 | J/mol×K | 790.42 | Joback Calculated Property |
| Cp,gas | 719.44 | J/mol×K | 823.67 | Joback Calculated Property |
| Cp,gas | 732.75 | J/mol×K | 856.91 | Joback Calculated Property |
| Cp,gas | 745.09 | J/mol×K | 890.16 | Joback Calculated Property |
| Cp,gas | 756.49 | J/mol×K | 923.40 | Joback Calculated Property |
| Cp,gas | 766.98 | J/mol×K | 956.65 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Beta-alanine, n-benzyl-n-carboxymethyl, diethyl ester.
Sources
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