- InChI
- InChI=1S/C25H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23-29-25(28)21-22-26-24(27)20-18-6-4-2/h3-23H2,1-2H3,(H,26,27)
- InChI Key
- AOPBQAXHUBWSPK-UHFFFAOYSA-N
- Formula
- C25H49NO3
- SMILES
-
CCCCCCCCCCCCCCCCOC(=O)CCN=C(O)
CCCCC - Molecular Weight1
- 411.66
- 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 | 1.3486 | Relay (1.0) Calculated Property | |
| ΔfG° | -150.15 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -996.14 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 148.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.31 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.90 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.938 | Crippen Calculated Property | |
| McVol | 382.100 | ml/mol | McGowan Calculated Property |
| Pc | 780.25 | kPa | Joback Calculated Property |
| Inp | [3286.00; 3286.00] |
|
|
| Inp | 3286.00 | NIST | |
| Inp | 3286.00 | NIST | |
| Tboil | 669.66 | K | Relay (1.0) Calculated Property |
| Tc | 860.34 | K | Relay (1.0) Calculated Property |
| Tfus | 370.65 | K | Relay (1.0) Calculated Property |
| Vc | 1.463 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-caproyl-, hexadecyl 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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