- InChI
- InChI=1S/C19H35NO4/c1-3-5-7-8-9-10-16-23-18(21)17-11-13-20(14-12-17)19(22)24-15-6-4-2/h17H,3-16H2,1-2H3
- InChI Key
- OLGVWUQHWXCQSV-UHFFFAOYSA-N
- Formula
- C19H35NO4
- SMILES
-
CCCCCCCCOC(=O)C1CCN(C(=O)OCCCC
)CC1 - Molecular Weight1
- 341.49
- 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 | 0.9403 | Relay (... Calculated Property | |
| ΔfG° | -248.47 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -951.68 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 99.59 | kJ/mol | Relay (... Calculated Property |
| IE | 9.01 | eV | Relay (... Calculated Property |
| log10WS | -4.09 | Relay (... Calculated Property | |
| logPoct/wat | 4.539 | Crippen Calculated Property | |
| McVol | 292.570 | ml/mol | McGowan Calculated Property |
| Pc | 1208.85 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2473.00; 2473.00] |
|
|
| Inp | 2473.00 | NIST | |
| Inp | 2473.00 | NIST | |
| Tboil | 639.44 | K | Relay (... Calculated Property |
| Tc | 837.51 | K | Relay (... Calculated Property |
| Tfus | 281.61 | K | Relay (... Calculated Property |
| Vc | 1.098 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, n-butoxycarbonyl-, 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
- McGowan Method
- NIST Webbook
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