- InChI
- InChI=1S/C9H6BrCl3O2/c10-7-3-1-2-6(4-7)8(14)15-5-9(11,12)13/h1-4H,5H2
- InChI Key
- RBKLYTYOGNRDII-UHFFFAOYSA-N
- Formula
- C9H6BrCl3O2
- SMILES
- O=C(OCC(Cl)(Cl)Cl)c1cccc(Br)c1
- Molecular Weight1
- 332.41
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Inp : Non-polar retention indices.
- 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 | -323.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.97 | kJ/mol | Joback Calculated Property |
| IE | 9.85 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.976 | Crippen Calculated Property | |
| McVol | 175.570 | ml/mol | McGowan Calculated Property |
| Inp | [1891.00; 1891.00] |
|
|
| Inp | 1891.00 | NIST | |
| Inp | 1891.00 | NIST | |
| Tboil | 590.60 | K | Relay (1.0) Calculated Property |
| Tfus | 367.41 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [357.95; 398.93] | J/mol×K | [688.49; 944.11] |
|
| Cp,gas | 357.95 | J/mol×K | 688.49 | Joback Calculated Property |
| Cp,gas | 366.71 | J/mol×K | 731.09 | Joback Calculated Property |
| Cp,gas | 374.60 | J/mol×K | 773.70 | Joback Calculated Property |
| Cp,gas | 381.69 | J/mol×K | 816.30 | Joback Calculated Property |
| Cp,gas | 388.05 | J/mol×K | 858.90 | Joback Calculated Property |
| Cp,gas | 393.77 | J/mol×K | 901.50 | Joback Calculated Property |
| Cp,gas | 398.93 | J/mol×K | 944.11 | Joback Calculated Property |
| η | [0.0001526; 0.0010286] | Pa×s | [454.27; 688.49] |
|
| η | 0.0010286 | Pa×s | 454.27 | Joback Calculated Property |
| η | 0.0006600 | Pa×s | 493.31 | Joback Calculated Property |
| η | 0.0004519 | Pa×s | 532.34 | Joback Calculated Property |
| η | 0.0003259 | Pa×s | 571.38 | Joback Calculated Property |
| η | 0.0002450 | Pa×s | 610.42 | Joback Calculated Property |
| η | 0.0001907 | Pa×s | 649.45 | Joback Calculated Property |
| η | 0.0001526 | Pa×s | 688.49 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 2,2,2-trichloroethyl ester.
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
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