- InChI
- InChI=1S/C15H13BrO2/c1-10-6-5-9-14(11(10)2)18-15(17)12-7-3-4-8-13(12)16/h3-9H,1-2H3
- InChI Key
- ARGRSTCCCCBZDF-UHFFFAOYSA-N
- Formula
- C15H13BrO2
- SMILES
- Cc1cccc(OC(=O)c2ccccc2Br)c1C
- Molecular Weight1
- 305.17
- 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 | -203.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.18 | kJ/mol | Joback Calculated Property |
| IE | 8.14 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.285 | Crippen Calculated Property | |
| McVol | 199.630 | ml/mol | McGowan Calculated Property |
| Inp | [2222.00; 2222.00] |
|
|
| Inp | 2222.00 | NIST | |
| Inp | 2222.00 | NIST | |
| Tboil | 623.84 | K | Relay (1.0) Calculated Property |
| Tfus | 348.42 | 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 | [496.31; 561.38] | J/mol×K | [735.48; 984.43] |
|
| Cp,gas | 496.31 | J/mol×K | 735.48 | Joback Calculated Property |
| Cp,gas | 509.99 | J/mol×K | 776.97 | Joback Calculated Property |
| Cp,gas | 522.47 | J/mol×K | 818.46 | Joback Calculated Property |
| Cp,gas | 533.79 | J/mol×K | 859.96 | Joback Calculated Property |
| Cp,gas | 544.02 | J/mol×K | 901.45 | Joback Calculated Property |
| Cp,gas | 553.19 | J/mol×K | 942.94 | Joback Calculated Property |
| Cp,gas | 561.38 | J/mol×K | 984.43 | Joback Calculated Property |
| η | [0.0001077; 0.0007785] | Pa×s | [451.34; 735.48] |
|
| η | 0.0007785 | Pa×s | 451.34 | Joback Calculated Property |
| η | 0.0004788 | Pa×s | 498.70 | Joback Calculated Property |
| η | 0.0003204 | Pa×s | 546.05 | Joback Calculated Property |
| η | 0.0002286 | Pa×s | 593.41 | Joback Calculated Property |
| η | 0.0001714 | Pa×s | 640.77 | Joback Calculated Property |
| η | 0.0001337 | Pa×s | 688.12 | Joback Calculated Property |
| η | 0.0001077 | Pa×s | 735.48 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 2-Bromobenzoic acid, 2,3-dimethylphenyl 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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