- InChI
- InChI=1S/C20H26F3NO3/c1-14(2)6-5-13-27-19(26)15-9-11-24(12-10-15)18(25)16-7-3-4-8-17(16)20(21,22)23/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3
- InChI Key
- AGMZJPQJERAYQX-UHFFFAOYSA-N
- Formula
- C20H26F3NO3
- SMILES
-
CC(C)CCCOC(=O)C1CCN(C(=O)c2ccc
cc2C(F)(F)F)CC1 - Molecular Weight1
- 385.42
- 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 | 0.8073 | Relay (1.0) Calculated Property | |
| ΔfG° | -631.28 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1219.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 92.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.66 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.537 | Crippen Calculated Property | |
| McVol | 282.340 | ml/mol | McGowan Calculated Property |
| Pc | 954.64 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2539.00 | NIST | |
| Tboil | 665.64 | K | Relay (1.0) Calculated Property |
| Tc | 871.26 | K | Relay (1.0) Calculated Property |
| Tfus | 354.97 | K | Relay (1.0) Calculated Property |
| Vc | 1.025 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, isohexyl 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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