- InChI
- InChI=1S/C17H25NO4/c1-12(2)7-6-10-22-17(20)13(3)18-16(19)14-8-5-9-15(11-14)21-4/h5,8-9,11-13H,6-7,10H2,1-4H3,(H,18,19)
- InChI Key
- KFDHKVWDDUDRNC-UHFFFAOYSA-N
- Formula
- C17H25NO4
- SMILES
-
COc1cccc(C(=O)NC(C)C(=O)OCCCC(
C)C)c1 - Molecular Weight1
- 307.38
- 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 | 0.8323 | Relay (1.0) Calculated Property | |
| ΔfG° | -188.29 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -738.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.96 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.793 | Crippen Calculated Property | |
| McVol | 251.490 | ml/mol | McGowan Calculated Property |
| Pc | 1717.45 | kPa | Joback Calculated Property |
| Inp | 2390.00 | NIST | |
| Tboil | 624.58 | K | Relay (1.0) Calculated Property |
| Tc | 849.21 | K | Relay (1.0) Calculated Property |
| Tfus | 345.23 | K | Relay (1.0) Calculated Property |
| Vc | 0.902 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [762.65; 835.86] | J/mol×K | [821.89; 1029.57] | 
|
| Cp,gas | 762.65 | J/mol×K | 821.89 | Joback Calculated Property |
| Cp,gas | 777.62 | J/mol×K | 856.50 | Joback Calculated Property |
| Cp,gas | 791.45 | J/mol×K | 891.12 | Joback Calculated Property |
| Cp,gas | 804.18 | J/mol×K | 925.73 | Joback Calculated Property |
| Cp,gas | 815.81 | J/mol×K | 960.34 | Joback Calculated Property |
| Cp,gas | 826.36 | J/mol×K | 994.96 | Joback Calculated Property |
| Cp,gas | 835.86 | J/mol×K | 1029.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(3-anisoyl)-, isohexyl ester.
Sources
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