- InChI
- InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
- InChI Key
- CJPQIRJHIZUAQP-UHFFFAOYSA-N
- Formula
- C20H23NO3
- SMILES
-
COC(=O)C(C)N(C(=O)Cc1ccccc1)c1
c(C)cccc1C - Molecular Weight1
- 325.40
- CAS
- 71626-11-4
- Other Names
-
- DL-Alanine, N-(2,6-dimethylphenyl)-N-(phenylacetyl)-, methyl ester
- Alanine, N-(2,6-dimethylphenyl)-N-(phenylacetyl)-, methyl ester, dl-
- Galben
- M 9834
- methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-DL-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).
- 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 | 0.7220 | Relay (1.0) Calculated Property | |
| ΔfG° | 68.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -383.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.74 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 105.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.39 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.441 | Crippen Calculated Property | |
| McVol | 264.130 | ml/mol | McGowan Calculated Property |
| Pc | 1749.21 | kPa | Joback Calculated Property |
| Inp | [2334.00; 2334.00] |
|
|
| Inp | 2334.00 | NIST | |
| Inp | 2334.00 | NIST | |
| Tboil | 637.88 | K | Relay (1.0) Calculated Property |
| Tc | 909.61 | K | Relay (1.0) Calculated Property |
| Tfus | 351.05 | K | Relay (1.0) Calculated Property |
| Vc | 0.935 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [794.95; 866.45] | J/mol×K | [862.48; 1089.34] |
|
| Cp,gas | 794.95 | J/mol×K | 862.48 | Joback Calculated Property |
| Cp,gas | 809.81 | J/mol×K | 900.29 | Joback Calculated Property |
| Cp,gas | 823.41 | J/mol×K | 938.10 | Joback Calculated Property |
| Cp,gas | 835.82 | J/mol×K | 975.91 | Joback Calculated Property |
| Cp,gas | 847.08 | J/mol×K | 1013.72 | Joback Calculated Property |
| Cp,gas | 857.27 | J/mol×K | 1051.53 | Joback Calculated Property |
| Cp,gas | 866.45 | J/mol×K | 1089.34 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benalaxyl.
Sources
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