- InChI
- InChI=1S/C18H21F4NO3/c1-11(2)10-26-17(25)12-5-7-23(8-6-12)16(24)14-9-13(18(20,21)22)3-4-15(14)19/h3-4,9,11-12H,5-8,10H2,1-2H3
- InChI Key
- VJYMFDREBFDLPQ-UHFFFAOYSA-N
- Formula
- C18H21F4NO3
- SMILES
-
CC(C)COC(=O)C1CCN(C(=O)c2cc(C(
F)(F)F)ccc2F)CC1 - Molecular Weight1
- 375.36
- 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 | 0.7488 | Relay (1.0) Calculated Property | |
| ΔfG° | -815.34 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1380.50 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 85.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.896 | Crippen Calculated Property | |
| McVol | 255.930 | ml/mol | McGowan Calculated Property |
| Pc | 1070.27 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2241.00 | NIST | |
| Tboil | 643.75 | K | Relay (1.0) Calculated Property |
| Tc | 850.65 | K | Relay (1.0) Calculated Property |
| Tfus | 386.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.934 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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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