- InChI
- InChI=1S/C9H7F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-5H,1H3
- InChI Key
- HHAISVSEJFEWBZ-UHFFFAOYSA-N
- Formula
- C9H7F3O
- SMILES
- CC(=O)c1ccc(C(F)(F)F)cc1
- Molecular Weight1
- 188.15
- CAS
- 709-63-7
- Other Names
-
- p-Trifluoromethylacetophenone
- 4-Trifluoromethylacetophenone
- Ethanone, 1-[4-(trifluoromethyl)phenyl]-
- 4-CF3-C6H4-COCH3
- 1-[4-(trifluoromethyl)phenyl]ethan-1-one
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| PAff | 836.90 | kJ/mol | NIST |
| BasG | 805.00 | kJ/mol | NIST |
| EA | [0.64; 0.90] | eV |
|
| EA | 0.90 ± 0.09 | eV | NIST |
| EA | 0.85 ± 0.09 | eV | NIST |
| EA | 0.64 ± 0.01 | eV | NIST |
| ΔfG° | -582.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -713.69 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 16.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.56 | kJ/mol | Joback Calculated Property |
| log10WS | -3.24 | Crippen Calculated Property | |
| logPoct/wat | 2.908 | Crippen Calculated Property | |
| McVol | 120.790 | ml/mol | McGowan Calculated Property |
| Pc | 3022.28 | kPa | Joback Calculated Property |
| Tboil | 485.43 | K | Joback Calculated Property |
| Tc | 685.09 | K | Joback Calculated Property |
| Tfus | 284.25 | K | Joback Calculated Property |
| Vc | 0.480 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [261.80; 320.96] | J/mol×K | [485.43; 685.09] |
|
| Cp,gas | 261.80 | J/mol×K | 485.43 | Joback Calculated Property |
| Cp,gas | 273.51 | J/mol×K | 518.71 | Joback Calculated Property |
| Cp,gas | 284.43 | J/mol×K | 551.98 | Joback Calculated Property |
| Cp,gas | 294.60 | J/mol×K | 585.26 | Joback Calculated Property |
| Cp,gas | 304.05 | J/mol×K | 618.54 | Joback Calculated Property |
| Cp,gas | 312.82 | J/mol×K | 651.81 | Joback Calculated Property |
| Cp,gas | 320.96 | J/mol×K | 685.09 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 355.50 ± 1.50 | K | 1.00 | NIST |
Similar Compounds
Find more compounds similar to 4'-(Trifluoromethyl)acetophenone.
Sources
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