- InChI
- InChI=1S/C12H15NO3/c1-8-5-4-6-10(7-8)11(14)13-9(2)12(15)16-3/h4-7,9H,1-3H3,(H,13,14)
- InChI Key
- LEBSCEMDKLYKTO-UHFFFAOYSA-N
- Formula
- C12H15NO3
- SMILES
- COC(=O)C(C)N=C(O)c1cccc(C)c1
- Molecular Weight1
- 221.25
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : 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).
- Inp : Non-polar retention indices.
- 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 | 0.7403 | Relay (1.0) Calculated Property | |
| ΔfG° | -149.16 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -487.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 97.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.50 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.90 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.861 | Crippen Calculated Property | |
| McVol | 175.170 | ml/mol | McGowan Calculated Property |
| Pc | 2480.12 | kPa | Joback Calculated Property |
| Inp | [1745.00; 1745.00] |
|
|
| Inp | 1745.00 | NIST | |
| Inp | 1745.00 | NIST | |
| Tboil | 581.47 | K | Relay (1.0) Calculated Property |
| Tc | 796.95 | K | Relay (1.0) Calculated Property |
| Tfus | 351.70 | K | Relay (1.0) Calculated Property |
| Vc | 0.618 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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)
Find more compounds similar to l-Alanine, N-(m-toluoyl)-, 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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