- InChI
- InChI=1S/C12H15NO4/c1-16-11(14)10(13-12(15)17-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,15)
- InChI Key
- JIHFRPSFLTXYEP-UHFFFAOYSA-N
- Formula
- C12H15NO4
- SMILES
- COC(=O)C(Cc1ccccc1)N=C(O)OC
- Molecular Weight1
- 237.25
- CAS
- 70288-75-4
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation 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 | 0.7672 | Relay (1.0) Calculated Property | |
| ΔcH°solid | -6099.40 ± 5.90 | kJ/mol | NIST |
| ΔfG° | -179.37 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -628.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -766.40 ± 5.90 | kJ/mol | NIST |
| ΔvapH° | 103.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.76 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.331 | Crippen Calculated Property | |
| McVol | 181.040 | ml/mol | McGowan Calculated Property |
| Pc | 2475.19 | kPa | Joback Calculated Property |
| Tboil | 581.19 | K | Relay (1.0) Calculated Property |
| Tc | 798.04 | K | Relay (1.0) Calculated Property |
| Tfus | 330.54 | K | Relay (1.0) Calculated Property |
| Vc | 0.631 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Phenylalanine-N-carboxylic acid dimethyl 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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