- InChI
- InChI=1S/C11H9F3O/c1-8(15)5-6-9-3-2-4-10(7-9)11(12,13)14/h2-7H,1H3/b6-5+
- InChI Key
- WIFIQCQDQCBMCM-AATRIKPKSA-N
- Formula
- C11H9F3O
- SMILES
- CC(=O)C=Cc1cccc(C(F)(F)F)c1
- Molecular Weight1
- 214.18
- CAS
- 80992-92-3
- Other Names
-
- m-Trifluoromethylbenzalacetone
- 4-(3-Trifluoromethylphenyl)-3-buten-2-one
- Z)-4-(3-Trifluoromethylphenyl)-but-3-en-2-one
- 3-Trifluoromethyl-benzalacetone
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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).
- 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 |
|---|---|---|---|
| ΔfG° | -485.77 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -637.75 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.98 | kJ/mol | Joback Calculated Property |
| IE | 9.10 ± 0.05 | eV | NIST |
| log10WS | -3.52 | Crippen Calculated Property | |
| logPoct/wat | 3.308 | Crippen Calculated Property | |
| McVol | 144.670 | ml/mol | McGowan Calculated Property |
| Pc | 2605.74 | kPa | Joback Calculated Property |
| Tboil | 535.35 | K | Joback Calculated Property |
| Tc | 738.54 | K | Joback Calculated Property |
| Tfus | 301.71 | K | Joback Calculated Property |
| Vc | 0.573 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [331.22; 395.52] | J/mol×K | [535.35; 738.54] | 
|
| Cp,gas | 331.22 | J/mol×K | 535.35 | Joback Calculated Property |
| Cp,gas | 344.05 | J/mol×K | 569.22 | Joback Calculated Property |
| Cp,gas | 355.96 | J/mol×K | 603.08 | Joback Calculated Property |
| Cp,gas | 367.00 | J/mol×K | 636.95 | Joback Calculated Property |
| Cp,gas | 377.24 | J/mol×K | 670.81 | Joback Calculated Property |
| Cp,gas | 386.72 | J/mol×K | 704.68 | Joback Calculated Property |
| Cp,gas | 395.52 | J/mol×K | 738.54 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Buten-2-one, 4-(3-trifluoromethylphenyl)-.
Sources
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