- InChI
- InChI=1S/C13H8BrClO2/c14-10-5-3-4-9(8-10)13(16)17-12-7-2-1-6-11(12)15/h1-8H
- InChI Key
- GLMMOSUCBIPMQS-UHFFFAOYSA-N
- Formula
- C13H8BrClO2
- SMILES
- O=C(Oc1ccccc1Cl)c1cccc(Br)c1
- Molecular Weight1
- 311.56
- 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 | -153.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.58 | kJ/mol | Joback Calculated Property |
| IE | 8.60 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.322 | Crippen Calculated Property | |
| McVol | 183.690 | ml/mol | McGowan Calculated Property |
| Inp | 2107.50 | NIST | |
| Tboil | 610.80 | K | Relay (1.0) Calculated Property |
| Tfus | 335.15 | 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 | [417.66; 470.24] | J/mol×K | [722.17; 983.91] | 
|
| Cp,gas | 417.66 | J/mol×K | 722.17 | Joback Calculated Property |
| Cp,gas | 429.14 | J/mol×K | 765.79 | Joback Calculated Property |
| Cp,gas | 439.45 | J/mol×K | 809.42 | Joback Calculated Property |
| Cp,gas | 448.65 | J/mol×K | 853.04 | Joback Calculated Property |
| Cp,gas | 456.80 | J/mol×K | 896.67 | Joback Calculated Property |
| Cp,gas | 463.98 | J/mol×K | 940.29 | Joback Calculated Property |
| Cp,gas | 470.24 | J/mol×K | 983.91 | Joback Calculated Property |
| η | [0.0001234; 0.0009195] | Pa×s | [446.20; 722.17] |
|
| η | 0.0009195 | Pa×s | 446.20 | Joback Calculated Property |
| η | 0.0005627 | Pa×s | 492.19 | Joback Calculated Property |
| η | 0.0003745 | Pa×s | 538.19 | Joback Calculated Property |
| η | 0.0002658 | Pa×s | 584.18 | Joback Calculated Property |
| η | 0.0001983 | Pa×s | 630.18 | Joback Calculated Property |
| η | 0.0001540 | Pa×s | 676.17 | Joback Calculated Property |
| η | 0.0001234 | Pa×s | 722.17 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 2-chlorophenyl 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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