- InChI
- InChI=1S/C20H31NO3/c1-4-5-6-10-15-24-20(23)19(16(2)3)21-18(22)14-13-17-11-8-7-9-12-17/h7-9,11-12,16,19H,4-6,10,13-15H2,1-3H3,(H,21,22)
- InChI Key
- XPEPTRGJXJNZIG-UHFFFAOYSA-N
- Formula
- C20H31NO3
- SMILES
-
CCCCCCOC(=O)C(N=C(O)CCc1ccccc1
)C(C)C - Molecular Weight1
- 333.46
- 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 | 0.9807 | Relay (1.0) Calculated Property | |
| ΔfG° | -102.03 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -635.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 120.39 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.724 | Crippen Calculated Property | |
| McVol | 287.890 | ml/mol | McGowan Calculated Property |
| Pc | 1319.43 | kPa | Joback Calculated Property |
| Inp | [2465.00; 2465.00] |
|
|
| Inp | 2465.00 | NIST | |
| Inp | 2465.00 | NIST | |
| Tboil | 639.09 | K | Relay (1.0) Calculated Property |
| Tc | 855.29 | K | Relay (1.0) Calculated Property |
| Tfus | 367.82 | K | Relay (1.0) Calculated Property |
| Vc | 1.026 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to L-Valine, N-(3-phenylpropionyl)-, hexyl 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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