- InChI
- InChI=1S/C17H21F2NO3/c1-3-10-23-17(22)12-6-8-20(9-7-12)16(21)14-13(18)5-4-11(2)15(14)19/h4-5,12H,3,6-10H2,1-2H3
- InChI Key
- ZJLZTBQUXDXBIJ-UHFFFAOYSA-N
- Formula
- C17H21F2NO3
- SMILES
-
CCCOC(=O)C1CCN(C(=O)c2c(F)ccc(
C)c2F)CC1 - Molecular Weight1
- 325.35
- 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 | 0.7405 | Relay (1.0) Calculated Property | |
| ΔfG° | -427.81 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -859.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 87.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.079 | Crippen Calculated Property | |
| McVol | 238.300 | ml/mol | McGowan Calculated Property |
| Pc | 1496.38 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2396.00; 2396.00] |
|
|
| Inp | 2396.00 | NIST | |
| Inp | 2396.00 | NIST | |
| Tboil | 642.11 | K | Relay (1.0) Calculated Property |
| Tc | 861.54 | K | Relay (1.0) Calculated Property |
| Tfus | 352.63 | K | Relay (1.0) Calculated Property |
| Vc | 0.868 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(2,6-difluoro-3-methylbenzoyl)-, propyl 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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