- InChI
- InChI=1S/C20H22F5NO/c1-11-6-5-9-20(3,4)14(11)8-7-12(2)26-27-10-13-15(21)17(23)19(25)18(24)16(13)22/h6-8,14H,5,9-10H2,1-4H3/b8-7+,26-12?
- InChI Key
- FVBURQNDSXBUAV-SRGMPAQCSA-N
- Formula
- C20H22F5NO
- SMILES
-
CC1=CCCC(C)(C)C1C=CC(C)=NOCc1c
(F)c(F)c(F)c(F)c1F - Molecular Weight1
- 387.39
- 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.
- I : 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 | 0.6576 | Relay (... Calculated Property | |
| ΔfG° | -447.49 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -706.10 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 87.99 | kJ/mol | Relay (... Calculated Property |
| IE | 8.18 | eV | Relay (... Calculated Property |
| log10WS | -7.13 | Relay (... Calculated Property | |
| logPoct/wat | 6.213 | Crippen Calculated Property | |
| McVol | 269.840 | ml/mol | McGowan Calculated Property |
| Pc | 1161.66 | kPa | Joback Calculated Property |
| Inp | 1986.00 | NIST | |
| I | [2338.00; 2338.00] |
|
|
| I | 2338.00 | NIST | |
| I | 2338.00 | NIST | |
| Tboil | 599.45 | K | Relay (... Calculated Property |
| Tc | 796.76 | K | Relay (... Calculated Property |
| Tfus | 348.19 | K | Relay (... Calculated Property |
| Vc | 0.942 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl), PFBO # 1.
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
- Joback Method
- McGowan Method
- NIST Webbook
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