- 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
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -738.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.36 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.793 | Crippen Calculated Property | |
| McVol | 251.490 | ml/mol | McGowan Calculated Property |
| Inp | 2390.00 | NIST | |
| Tboil | 624.58 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [757.10; 830.95] | J/mol×K | [804.02; 1009.55] | 
|
| Cp,gas | 757.10 | J/mol×K | 804.02 | Joback Calculated Property |
| Cp,gas | 772.25 | J/mol×K | 838.27 | Joback Calculated Property |
| Cp,gas | 786.23 | J/mol×K | 872.53 | Joback Calculated Property |
| Cp,gas | 799.07 | J/mol×K | 906.78 | Joback Calculated Property |
| Cp,gas | 810.79 | J/mol×K | 941.04 | Joback Calculated Property |
| Cp,gas | 821.42 | J/mol×K | 975.29 | Joback Calculated Property |
| Cp,gas | 830.95 | J/mol×K | 1009.55 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to D-Alanine, N-(3-anisoyl)-, isohexyl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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