- InChI
- InChI=1S/C3H2BrF3O/c4-1-2(8)3(5,6)7/h1H2
- InChI Key
- ONZQYZKCUHFORE-UHFFFAOYSA-N
- Formula
- C3H2BrF3O
- SMILES
- O=C(CBr)C(F)(F)F
- Molecular Weight1
- 190.95
- Other Names
-
- 3-Bromo-1,1,1-trifluoropropanone
- 3-Bromo-1,1,1-trifluoro-2-propanone
- 2-Propanone, 3-bromo-1,1,1-trifluoro-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3310 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -810.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 32.28 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.92 ± 0.02 | eV | NIST |
| logPoct/wat | 1.513 | Crippen Calculated Property | |
| McVol | 77.510 | ml/mol | McGowan Calculated Property |
| Pc | 4504.30 | kPa | Joback Calculated Property |
| Tboil | 359.00 ± 1.00 | K | NIST |
| Tc | 494.27 | K | Relay (1.0) Calculated Property |
| Vc | 0.266 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [107.17; 194.87] | 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 | 9.51100e+00 | |||
| Coefficient B | 4.60200e-01 | |||
| Coefficient C | -4.13100e-04 | |||
| Coefficient D | 1.38260e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 107.17 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 126.74 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 142.83 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 155.88 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 166.33 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 174.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 181.18 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 186.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 190.87 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 194.87 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-BROMO-1,1,1-TRIFLUOROACETONE.
Sources
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