- InChI
- InChI=1S/C20H26F3NO4/c1-3-4-5-6-11-28-20(26)13-7-9-24(10-8-13)19(25)14-12-15(21)17(23)18(27-2)16(14)22/h12-13H,3-11H2,1-2H3
- InChI Key
- NVCQEONISUVYIZ-UHFFFAOYSA-N
- Formula
- C20H26F3NO4
- SMILES
-
CCCCCCOC(=O)C1CCN(C(=O)c2cc(F)
c(F)c(OC)c2F)CC1 - Molecular Weight1
- 401.42
- 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 | 0.9308 | Relay (... Calculated Property | |
| ΔfG° | -650.61 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1163.45 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 98.94 | kJ/mol | Relay (... Calculated Property |
| IE | 8.81 | eV | Relay (... Calculated Property |
| log10WS | -5.20 | Relay (... Calculated Property | |
| logPoct/wat | 4.088 | Crippen Calculated Property | |
| McVol | 288.210 | ml/mol | McGowan Calculated Property |
| Pc | 1065.73 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 2725.00 | NIST | |
| Tboil | 665.27 | K | Relay (... Calculated Property |
| Tc | 884.97 | K | Relay (... Calculated Property |
| Tfus | 362.48 | K | Relay (... Calculated Property |
| Vc | 1.063 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(2,4,5-trifluoro-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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