- InChI
- InChI=1S/C8H6BrF3O/c9-5-6-2-1-3-7(4-6)13-8(10,11)12/h1-4H,5H2
- InChI Key
- QSIVWRRHVXSDNE-UHFFFAOYSA-N
- Formula
- C8H6BrF3O
- SMILES
- FC(F)(F)Oc1cccc(CBr)c1
- Molecular Weight1
- 255.03
- CAS
- 159689-88-0
- ω : Acentric Factor.
- 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).
- 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).
- 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 | 0.5169 | Relay (1.0) Calculated Property | |
| ΔfG° | -553.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -779.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.51 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.37 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.65 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.480 | Crippen Calculated Property | |
| McVol | 128.500 | ml/mol | McGowan Calculated Property |
| Pc | 3325.84 | kPa | Joback Calculated Property |
| Tboil | 467.08 | K | Relay (1.0) Calculated Property |
| Tc | 637.26 | K | Relay (1.0) Calculated Property |
| Tfus | 245.63 | K | Relay (1.0) Calculated Property |
| Vc | 0.453 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [263.26; 316.84] | J/mol×K | [497.26; 703.82] | 
|
| Cp,gas | 263.26 | J/mol×K | 497.26 | Joback Calculated Property |
| Cp,gas | 273.92 | J/mol×K | 531.69 | Joback Calculated Property |
| Cp,gas | 283.84 | J/mol×K | 566.11 | Joback Calculated Property |
| Cp,gas | 293.06 | J/mol×K | 600.54 | Joback Calculated Property |
| Cp,gas | 301.60 | J/mol×K | 634.97 | Joback Calculated Property |
| Cp,gas | 309.52 | J/mol×K | 669.39 | Joback Calculated Property |
| Cp,gas | 316.84 | J/mol×K | 703.82 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-(Trifluoromethoxy)benzyl bromide.
Sources
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