- InChI
- InChI=1S/C18H33NO3/c1-4-5-6-7-8-9-17(20)19-12-10-16(11-13-19)18(21)22-14-15(2)3/h15-16H,4-14H2,1-3H3
- InChI Key
- JWESKGOLWARBFE-UHFFFAOYSA-N
- Formula
- C18H33NO3
- SMILES
-
CCCCCCCC(=O)N1CCC(C(=O)OCC(C)C
)CC1 - 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 | 0.8228 | Relay (1.0) Calculated Property | |
| ΔfG° | -187.97 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -778.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 87.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.785 | Crippen Calculated Property | |
| McVol | 272.610 | ml/mol | McGowan Calculated Property |
| Pc | 1152.68 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2413.00 | NIST | |
| Tboil | 625.49 | K | Relay (1.0) Calculated Property |
| Tc | 824.79 | K | Relay (1.0) Calculated Property |
| Tfus | 323.00 | K | Relay (1.0) Calculated Property |
| Vc | 1.008 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(octanoyl)-, isobutyl 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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