- InChI
- InChI=1S/C23H31F4NO3/c1-2-3-4-5-6-7-8-15-31-22(30)17-11-13-28(14-12-17)21(29)19-16-18(24)9-10-20(19)23(25,26)27/h9-10,16-17H,2-8,11-15H2,1H3
- InChI Key
- BSXIKXFZCQVGPE-UHFFFAOYSA-N
- Formula
- C23H31F4NO3
- SMILES
-
CCCCCCCCCOC(=O)C1CCN(C(=O)c2cc
(F)ccc2C(F)(F)F)CC1 - Molecular Weight1
- 445.49
- 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 | 0.9825 | Relay (... Calculated Property | |
| ΔfG° | -757.36 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1457.42 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 104.83 | kJ/mol | Relay (... Calculated Property |
| IE | 9.06 | eV | Relay (... Calculated Property |
| log10WS | -6.37 | Relay (... Calculated Property | |
| logPoct/wat | 5.991 | Crippen Calculated Property | |
| McVol | 326.380 | ml/mol | McGowan Calculated Property |
| Pc | 700.81 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 2786.00 | NIST | |
| Tboil | 689.66 | K | Relay (... Calculated Property |
| Tc | 890.05 | K | Relay (... Calculated Property |
| Tfus | 345.23 | K | Relay (... Calculated Property |
| Vc | 1.205 | m3/kmol | Relay (... 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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