- InChI
- InChI=1S/C20H37NO3/c1-4-5-6-7-8-11-19(22)21-14-12-18(13-15-21)20(23)24-16-9-10-17(2)3/h17-18H,4-16H2,1-3H3
- InChI Key
- YXTNHCYADQRFNN-UHFFFAOYSA-N
- Formula
- C20H37NO3
- SMILES
-
CCCCCCCC(=O)N1CCC(C(=O)OCCCC(C
)C)CC1 - Molecular Weight1
- 339.51
- 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 | 0.8874 | Relay (1.0) Calculated Property | |
| ΔfG° | -170.72 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -820.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 94.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.565 | Crippen Calculated Property | |
| McVol | 300.790 | ml/mol | McGowan Calculated Property |
| Pc | 1027.45 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2624.00 | NIST | |
| Tboil | 639.47 | K | Relay (1.0) Calculated Property |
| Tc | 843.48 | K | Relay (1.0) Calculated Property |
| Tfus | 320.14 | K | Relay (1.0) Calculated Property |
| Vc | 1.110 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(octanoyl)-, 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
- McGowan Method
- NIST Webbook
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