- InChI
- InChI=1S/C18H23F2NO3/c1-11(2)10-24-18(23)13-6-8-21(9-7-13)17(22)15-14(19)5-4-12(3)16(15)20/h4-5,11,13H,6-10H2,1-3H3
- InChI Key
- ZDRIWLXBTWDQHR-UHFFFAOYSA-N
- Formula
- C18H23F2NO3
- SMILES
-
Cc1ccc(F)c(C(=O)N2CCC(C(=O)OCC
(C)C)CC2)c1F - Molecular Weight1
- 339.38
- 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 | 0.7509 | Relay (1.0) Calculated Property | |
| ΔfG° | -421.39 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -898.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 89.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.38 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.325 | Crippen Calculated Property | |
| McVol | 252.390 | ml/mol | McGowan Calculated Property |
| Pc | 1290.08 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2456.00 | NIST | |
| Tboil | 648.75 | K | Relay (1.0) Calculated Property |
| Tc | 869.81 | K | Relay (1.0) Calculated Property |
| Tfus | 363.94 | K | Relay (1.0) Calculated Property |
| Vc | 0.922 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(2,6-difluoro-3-methylbenzoyl)-, isobutyl 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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