- InChI
- InChI=1S/C16H19F2NO3/c1-2-9-22-16(21)11-5-7-19(8-6-11)15(20)13-4-3-12(17)10-14(13)18/h3-4,10-11H,2,5-9H2,1H3
- InChI Key
- WAHQYRFVWCBKBU-UHFFFAOYSA-N
- Formula
- C16H19F2NO3
- SMILES
-
CCCOC(=O)C1CCN(C(=O)c2ccc(F)cc
2F)CC1 - Molecular Weight1
- 311.32
- 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 | 0.7099 | Relay (1.0) Calculated Property | |
| ΔfG° | -425.84 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -852.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 87.07 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.03 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.93 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.770 | Crippen Calculated Property | |
| McVol | 224.210 | ml/mol | McGowan Calculated Property |
| Pc | 1633.25 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2246.00; 2246.00] |
|
|
| Inp | 2246.00 | NIST | |
| Inp | 2246.00 | NIST | |
| Tboil | 634.15 | K | Relay (1.0) Calculated Property |
| Tc | 842.63 | K | Relay (1.0) Calculated Property |
| Tfus | 340.85 | K | Relay (1.0) Calculated Property |
| Vc | 0.815 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Isonipecotic acid, N-(2,4-difluorobenzoyl)-, 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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