- InChI
- InChI=1S/C15H14F5NO/c1-8(2)5-4-6-9(3)21-22-7-10-11(16)13(18)15(20)14(19)12(10)17/h4-6H,7H2,1-3H3/b6-4+,21-9?
- InChI Key
- FMXNZZXBMGGAHJ-GHFMCXKOSA-N
- Formula
- C15H14F5NO
- SMILES
-
CC(C)=CC=CC(C)=NOCc1c(F)c(F)c(
F)c(F)c1F - Molecular Weight1
- 319.27
- 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 | 0.6439 | Relay (1.0) Calculated Property | |
| ΔfG° | -550.68 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -688.93 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 78.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.21 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.797 | Crippen Calculated Property | |
| McVol | 210.250 | ml/mol | McGowan Calculated Property |
| Pc | 1440.25 | kPa | Joback Calculated Property |
| Inp | [1742.00; 1742.00] |
|
|
| Inp | 1742.00 | NIST | |
| Inp | 1742.00 | NIST | |
| I | 2191.00 | NIST | |
| Tboil | 539.19 | K | Relay (1.0) Calculated Property |
| Tc | 724.81 | K | Relay (1.0) Calculated Property |
| Tfus | 381.60 | K | Relay (1.0) Calculated Property |
| Vc | 0.750 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 6-Methyl-3,5-heptadien-2-one, 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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