- InChI
- InChI=1S/C8H4BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4H
- InChI Key
- JOKNUXPHMQZTQB-UHFFFAOYSA-N
- Formula
- C8H4BrF3O
- SMILES
- O=C(c1cccc(Br)c1)C(F)(F)F
- Molecular Weight1
- 253.02
- 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).
- 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).
- Inp : Non-polar retention indices.
- 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° | -576.93 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -666.72 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 18.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.77 | kJ/mol | Joback Calculated Property |
| log10WS | -3.96 | Crippen Calculated Property | |
| logPoct/wat | 3.194 | Crippen Calculated Property | |
| McVol | 124.200 | ml/mol | McGowan Calculated Property |
| Pc | 3655.35 | kPa | Joback Calculated Property |
| Inp | 1090.00 | NIST | |
| Tboil | 528.71 | K | Joback Calculated Property |
| Tc | 746.73 | K | Joback Calculated Property |
| Tfus | 332.78 | K | Joback Calculated Property |
| Vc | 0.486 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [254.46; 300.92] | J/mol×K | [528.71; 746.73] | 
|
| Cp,gas | 254.46 | J/mol×K | 528.71 | Joback Calculated Property |
| Cp,gas | 264.08 | J/mol×K | 565.05 | Joback Calculated Property |
| Cp,gas | 272.87 | J/mol×K | 601.38 | Joback Calculated Property |
| Cp,gas | 280.89 | J/mol×K | 637.72 | Joback Calculated Property |
| Cp,gas | 288.20 | J/mol×K | 674.05 | Joback Calculated Property |
| Cp,gas | 294.86 | J/mol×K | 710.39 | Joback Calculated Property |
| Cp,gas | 300.92 | J/mol×K | 746.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Acetophenone, 3'-bromo, 2,2,2-trifluoro.
Sources
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