- InChI
- InChI=1S/C20H29NO4/c1-3-4-5-6-14-25-20(23)16-10-12-21(13-11-16)19(22)17-8-7-9-18(15-17)24-2/h7-9,15-16H,3-6,10-14H2,1-2H3
- InChI Key
- HHMDRIKBJAIMJT-UHFFFAOYSA-N
- Formula
- C20H29NO4
- SMILES
-
CCCCCCOC(=O)C1CCN(C(=O)c2cccc(
OC)c2)CC1 - Molecular Weight1
- 347.45
- 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 | 0.9011 | Relay (... Calculated Property | |
| ΔfG° | -154.18 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -674.28 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 104.96 | kJ/mol | Relay (... Calculated Property |
| IE | 8.38 | eV | Relay (... Calculated Property |
| log10WS | -4.32 | Relay (... Calculated Property | |
| logPoct/wat | 3.671 | Crippen Calculated Property | |
| McVol | 282.900 | ml/mol | McGowan Calculated Property |
| Pc | 1165.52 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2906.00; 2906.00] |
|
|
| Inp | 2906.00 | NIST | |
| Inp | 2906.00 | NIST | |
| Tboil | 686.06 | K | Relay (... Calculated Property |
| Tc | 905.12 | K | Relay (... Calculated Property |
| Tfus | 332.31 | K | Relay (... Calculated Property |
| Vc | 1.029 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(3-methoxybenzoyl)-, hexyl 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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