- 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° | 27.55 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [210.78; 405.54] | 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 | 2.29010e+01 | |||
| Coefficient B | 8.50000e-01 | |||
| Coefficient C | -6.39760e-04 | |||
| Coefficient D | 1.72400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 210.78 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 251.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 285.61 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 314.63 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 338.78 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 358.60 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 374.64 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 387.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 397.57 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 405.54 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0012749; 0.0001587] | Pa×s | [424.44; 647.28] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.27176e+01 | |||
| Coefficient B | 2.56904e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 424.44 | |||
| Temperature range, max. | 647.28 | |||
| η | 0.0012749 | Pa×s | 424.44 | Calculated Property |
| η | 0.0009133 | Pa×s | 449.20 | Calculated Property |
| η | 0.0006774 | Pa×s | 473.96 | Calculated Property |
| η | 0.0005176 | Pa×s | 498.72 | Calculated Property |
| η | 0.0004056 | Pa×s | 523.48 | Calculated Property |
| η | 0.0003250 | Pa×s | 548.24 | Calculated Property |
| η | 0.0002654 | Pa×s | 573.00 | Calculated Property |
| η | 0.0002204 | Pa×s | 597.76 | Calculated Property |
| η | 0.0001858 | Pa×s | 622.52 | Calculated Property |
| η | 0.0001587 | Pa×s | 647.28 | 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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