- InChI
- InChI=1S/C18H33NO3/c1-2-3-4-5-6-10-15-22-17(20)13-14-19-18(21)16-11-8-7-9-12-16/h16H,2-15H2,1H3,(H,19,21)
- InChI Key
- ZNEXMEKDBPMBRM-UHFFFAOYSA-N
- Formula
- C18H33NO3
- SMILES
- CCCCCCCCOC(=O)CCN=C(O)C1CCCCC1
- Molecular Weight1
- 311.46
- 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 | 0.9838 | Relay (1.0) Calculated Property | |
| ΔfG° | -169.66 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -799.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 117.49 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.61 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.817 | Crippen Calculated Property | |
| McVol | 272.610 | ml/mol | McGowan Calculated Property |
| Pc | 1368.70 | kPa | Joback Calculated Property |
| Inp | [2457.00; 2457.00] |
|
|
| Inp | 2457.00 | NIST | |
| Inp | 2457.00 | NIST | |
| Tboil | 647.96 | K | Relay (1.0) Calculated Property |
| Tc | 853.71 | K | Relay (1.0) Calculated Property |
| Tfus | 356.61 | K | Relay (1.0) Calculated Property |
| Vc | 0.992 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to «beta»-Alanine, N-cyclohexylcarbonyl-, octyl 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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