- InChI
- InChI=1S/C15H21NO4/c1-10(2)9-20-15(18)11(3)16-14(17)12-5-7-13(19-4)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,16,17)
- InChI Key
- XYZZSWJUIGNJEC-UHFFFAOYSA-N
- Formula
- C15H21NO4
- SMILES
-
COc1ccc(C(=O)NC(C)C(=O)OCC(C)C
)cc1 - Molecular Weight1
- 279.33
- 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 | 0.7637 | Relay (... Calculated Property | |
| ΔfG° | -205.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -705.02 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 31.89 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.11 | kJ/mol | Relay (... Calculated Property |
| IE | 8.30 | eV | Relay (... Calculated Property |
| log10WS | -3.41 | Relay (... Calculated Property | |
| logPoct/wat | 2.013 | Crippen Calculated Property | |
| McVol | 223.310 | ml/mol | McGowan Calculated Property |
| Pc | 2027.23 | kPa | Joback Calculated Property |
| Inp | [2156.00; 2156.00] |
|
|
| Inp | 2156.00 | NIST | |
| Inp | 2156.00 | NIST | |
| Tboil | 611.40 | K | Relay (... Calculated Property |
| Tc | 826.03 | K | Relay (... Calculated Property |
| Tfus | 372.72 | K | Relay (... Calculated Property |
| Vc | 0.807 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [649.86; 721.36] | J/mol×K | [776.13; 986.73] |
|
| Cp,gas | 649.86 | J/mol×K | 776.13 | Joback Calculated Property |
| Cp,gas | 664.39 | J/mol×K | 811.23 | Joback Calculated Property |
| Cp,gas | 677.86 | J/mol×K | 846.33 | Joback Calculated Property |
| Cp,gas | 690.27 | J/mol×K | 881.43 | Joback Calculated Property |
| Cp,gas | 701.65 | J/mol×K | 916.53 | Joback Calculated Property |
| Cp,gas | 712.01 | J/mol×K | 951.63 | Joback Calculated Property |
| Cp,gas | 721.36 | J/mol×K | 986.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(4-anisoyl)-, isobutyl ester.
Sources
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