- InChI
- InChI=1S/C22H29F4NO3/c1-2-3-4-5-6-7-15-30-21(29)16-11-13-27(14-12-16)20(28)19-17(22(24,25)26)9-8-10-18(19)23/h8-10,16H,2-7,11-15H2,1H3
- InChI Key
- WEWXRJZHYIBSEC-UHFFFAOYSA-N
- Formula
- C22H29F4NO3
- SMILES
-
CCCCCCCCOC(=O)C1CCN(C(=O)c2c(F
)cccc2C(F)(F)F)CC1 - Molecular Weight1
- 431.46
- 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 | 0.9397 | Relay (1.0) Calculated Property | |
| ΔfG° | -768.23 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1415.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 99.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.13 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.01 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.600 | Crippen Calculated Property | |
| McVol | 312.290 | ml/mol | McGowan Calculated Property |
| Pc | 791.02 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2731.00 | NIST | |
| Tboil | 675.99 | K | Relay (1.0) Calculated Property |
| Tc | 884.76 | K | Relay (1.0) Calculated Property |
| Tfus | 345.86 | K | Relay (1.0) Calculated Property |
| Vc | 1.149 | 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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