- InChI
- InChI=1S/C7H4Br2F3N/c8-4-1-3(7(10,11)12)2-5(9)6(4)13/h1-2H,13H2
- InChI Key
- DRSMEHXBOXHXDX-UHFFFAOYSA-N
- Formula
- C7H4Br2F3N
- SMILES
- Nc1c(Br)cc(C(F)(F)F)cc1Br
- Molecular Weight1
- 318.92
- CAS
- 72678-19-4
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -545.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.35 | kJ/mol | Joback Calculated Property |
| IE | 8.69 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.813 | Crippen Calculated Property | |
| McVol | 136.020 | ml/mol | McGowan Calculated Property |
| Tboil | 523.09 | K | Relay (1.0) Calculated Property |
| Tfus | 377.97 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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 | [175.86; 329.61] | 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 | 2.21900e+01 | |||
| Coefficient B | 7.10900e-01 | |||
| Coefficient C | -5.94280e-04 | |||
| Coefficient D | 1.90800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 175.86 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 207.76 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 234.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 256.83 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 275.21 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 290.28 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 302.65 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 312.93 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 321.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 329.61 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Amino-3,5-dibromobenzotrifluoride.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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