- 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
- Other Names
-
- 1-[4-(trifluoromethyl)phenyl]ethan-1-one
- 4-CF3-C6H4-COCH3
- 4-Trifluoromethylacetophenone
- Ethanone, 1-[4-(trifluoromethyl)phenyl]-
- p-Trifluoromethylacetophenone
- ω : Acentric Factor.
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.4353 | Relay (1.0) Calculated Property | |
| 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 | -776.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.43 | Relay (1.0) 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 | 464.62 | K | Relay (1.0) Calculated Property |
| Tc | 664.26 | K | Relay (1.0) Calculated Property |
| Tfus | 304.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.443 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 355.50 ± 1.50 | K | 1.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [165.76; 373.78] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -2.37400e+01 | |||
| Coefficient B | 8.53620e-01 | |||
| Coefficient C | -6.32260e-04 | |||
| Coefficient D | 1.76160e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 165.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 206.92 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 242.27 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 272.36 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 297.76 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 319.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 336.68 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 351.33 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 363.51 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 373.78 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4'-(TRIFLUOROMETHYL)ACETOPHENONE.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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