- InChI
- InChI=1S/C15H27NO3/c1-4-5-10-19-15(18)13-6-8-16(9-7-13)14(17)11-12(2)3/h12-13H,4-11H2,1-3H3
- InChI Key
- AIJODJFJPWKUDR-UHFFFAOYSA-N
- Formula
- C15H27NO3
- SMILES
-
CCCCOC(=O)C1CCN(C(=O)CC(C)C)CC
1 - Molecular Weight1
- 269.38
- 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 | 0.7073 | Relay (1.0) Calculated Property | |
| ΔfG° | -212.07 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -714.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 78.25 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.614 | Crippen Calculated Property | |
| McVol | 230.340 | ml/mol | McGowan Calculated Property |
| Pc | 1513.53 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2081.00; 2081.00] |
|
|
| Inp | 2081.00 | NIST | |
| Inp | 2081.00 | NIST | |
| Tboil | 582.36 | K | Relay (1.0) Calculated Property |
| Tc | 791.62 | K | Relay (1.0) Calculated Property |
| Tfus | 308.38 | K | Relay (1.0) Calculated Property |
| Vc | 0.839 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(3-methylbutyryl)-, butyl 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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