- InChI
- InChI=1S/C13H5BrCl4O2/c14-7-3-1-2-6(4-7)13(19)20-12-9(16)5-8(15)10(17)11(12)18/h1-5H
- InChI Key
- JQIJQJVEBHQHCH-UHFFFAOYSA-N
- Formula
- C13H5BrCl4O2
- SMILES
-
O=C(Oc1c(Cl)cc(Cl)c(Cl)c1Cl)c1
cccc(Br)c1 - Molecular Weight1
- 414.89
- 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 | -195.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.42 | kJ/mol | Joback Calculated Property |
| IE | 8.77 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 6.282 | Crippen Calculated Property | |
| McVol | 220.410 | ml/mol | McGowan Calculated Property |
| Inp | [2663.00; 2663.00] |
|
|
| Inp | 2663.00 | NIST | |
| Inp | 2663.00 | NIST | |
| Tboil | 636.00 | K | Relay (1.0) Calculated Property |
| Tfus | 373.98 | 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 | [467.89; 499.98] | J/mol×K | [867.27; 1136.20] |
|
| Cp,gas | 467.89 | J/mol×K | 867.27 | Joback Calculated Property |
| Cp,gas | 475.36 | J/mol×K | 912.09 | Joback Calculated Property |
| Cp,gas | 481.93 | J/mol×K | 956.91 | Joback Calculated Property |
| Cp,gas | 487.64 | J/mol×K | 1001.74 | Joback Calculated Property |
| Cp,gas | 492.52 | J/mol×K | 1046.56 | Joback Calculated Property |
| Cp,gas | 496.62 | J/mol×K | 1091.38 | Joback Calculated Property |
| Cp,gas | 499.98 | J/mol×K | 1136.20 | Joback Calculated Property |
| η | [0.0000975; 0.0003773] | Pa×s | [603.35; 867.27] |
|
| η | 0.0003773 | Pa×s | 603.35 | Joback Calculated Property |
| η | 0.0002789 | Pa×s | 647.34 | Joback Calculated Property |
| η | 0.0002142 | Pa×s | 691.32 | Joback Calculated Property |
| η | 0.0001698 | Pa×s | 735.31 | Joback Calculated Property |
| η | 0.0001382 | Pa×s | 779.30 | Joback Calculated Property |
| η | 0.0001150 | Pa×s | 823.28 | Joback Calculated Property |
| η | 0.0000975 | Pa×s | 867.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 2,3,4,6-tetrachlorophenyl 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
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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