- InChI
- InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H
- InChI Key
- KZJRKRQSDZGHEC-UHFFFAOYSA-N
- Formula
- C8H5F3O
- SMILES
- O=C(c1ccccc1)C(F)(F)F
- Molecular Weight1
- 174.12
- CAS
- 434-45-7
- Other Names
-
- (Trifluoroacetyl)benzene
- 1,1,1-Trifluoroacetophenone
- 2,2,2-Trifluoro-1-phenylethanone
- 2,2,2-Trifluoroacetophenone
- Acetophenone, 2,2,2-trifluoro-
- NSC 42752
- Phenyl trifluoromethyl ketone
- Trifluoroacetophenone
- Trifluoromethyl phenyl ketone
- alpha,alpha,alpha-Trifluoroacetophenone
- «alpha»,«alpha»,«alpha»-Trifluoroacetophenone
- «omega»,«omega»,«omega»-Trifluoroacetophenone
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- 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 | 0.3366 | Relay (1.0) Calculated Property | |
| PAff | 799.20 | kJ/mol | NIST |
| BasG | 767.40 | kJ/mol | NIST |
| EA | 0.98 ± 0.09 | eV | NIST |
| ΔfG° | -581.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -706.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [9.72; 10.25] | eV |
|
| IE | 9.72 | eV | NIST |
| IE | 10.25 | eV | NIST |
| IE | 10.25 | eV | NIST |
| log10WS | -1.16 | Aq. Solubility Prediction | |
| logPoct/wat | 2.432 | Crippen Calculated Property | |
| McVol | 106.700 | ml/mol | McGowan Calculated Property |
| Pc | 3427.87 | kPa | Joback Calculated Property |
| Inp | 866.00 | NIST | |
| Tboil | [438.50; 438.70] | K |
|
| Tboil | 438.70 | K | NIST |
| Tboil | 438.50 ± 0.50 | K | NIST |
| Tc | 604.13 | K | Relay (1.0) Calculated Property |
| Tfus | [233.00; 233.15] | K |
|
| Tfus | 233.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 233.00 ± 6.00 | K | NIST |
| Vc | 0.381 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 43.10 | kJ/mol | 383.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 425.20 | K | 97.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [142.00; 325.23] | 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 | -3.71300e+01 | |||
| Coefficient B | 8.18100e-01 | |||
| Coefficient C | -6.44900e-04 | |||
| Coefficient D | 1.89160e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 142.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 179.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 212.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 239.09 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 261.45 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 279.82 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 294.78 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 306.94 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 316.89 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 325.23 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [314.23; 451.91] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.67771e+01 | |||
| Coefficient B | -5.18144e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Temperature range, min. | 314.23 | |||
| Temperature range, max. | 451.91 | |||
| Pvap | 1.33 | kPa | 314.23 | Calculated Property |
| Pvap | 2.87 | kPa | 329.53 | Calculated Property |
| Pvap | 5.76 | kPa | 344.83 | Calculated Property |
| Pvap | 10.90 | kPa | 360.12 | Calculated Property |
| Pvap | 19.60 | kPa | 375.42 | Calculated Property |
| Pvap | 33.64 | kPa | 390.72 | Calculated Property |
| Pvap | 55.45 | kPa | 406.02 | Calculated Property |
| Pvap | 88.13 | kPa | 421.31 | Calculated Property |
| Pvap | 135.60 | kPa | 436.61 | Calculated Property |
| Pvap | 202.64 | kPa | 451.91 | Calculated Property |
Similar Compounds
Find more compounds similar to Ethanone, 2,2,2-trifluoro-1-phenyl-.
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
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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