- InChI
- InChI=1S/C15H13BrO3/c1-18-14-7-3-5-12(9-14)15(17)19-10-11-4-2-6-13(16)8-11/h2-9H,10H2,1H3
- InChI Key
- IWJSJNNRJBUJAB-UHFFFAOYSA-N
- Formula
- C15H13BrO3
- SMILES
-
COc1cccc(C(=O)OCc2cccc(Br)c2)c
1 - Molecular Weight1
- 321.17
- 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).
- ΔvapH° : Enthalpy of vaporization 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 | -283.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.14 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.34 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.815 | Crippen Calculated Property | |
| McVol | 205.500 | ml/mol | McGowan Calculated Property |
| Inp | [2343.00; 2343.00] |
|
|
| Inp | 2343.00 | NIST | |
| Inp | 2343.00 | NIST | |
| Tboil | 639.28 | K | Relay (1.0) Calculated Property |
| Tfus | 311.19 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 | [525.95; 588.11] | J/mol×K | [770.79; 1016.42] |
|
| Cp,gas | 525.95 | J/mol×K | 770.79 | Joback Calculated Property |
| Cp,gas | 539.10 | J/mol×K | 811.73 | Joback Calculated Property |
| Cp,gas | 551.09 | J/mol×K | 852.67 | Joback Calculated Property |
| Cp,gas | 561.95 | J/mol×K | 893.60 | Joback Calculated Property |
| Cp,gas | 571.72 | J/mol×K | 934.54 | Joback Calculated Property |
| Cp,gas | 580.43 | J/mol×K | 975.48 | Joback Calculated Property |
| Cp,gas | 588.11 | J/mol×K | 1016.42 | Joback Calculated Property |
| η | [0.0000931; 0.0005757] | Pa×s | [490.88; 770.79] |
|
| η | 0.0005757 | Pa×s | 490.88 | Joback Calculated Property |
| η | 0.0003725 | Pa×s | 537.53 | Joback Calculated Property |
| η | 0.0002584 | Pa×s | 584.18 | Joback Calculated Property |
| η | 0.0001892 | Pa×s | 630.84 | Joback Calculated Property |
| η | 0.0001446 | Pa×s | 677.49 | Joback Calculated Property |
| η | 0.0001144 | Pa×s | 724.14 | Joback Calculated Property |
| η | 0.0000931 | Pa×s | 770.79 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Methoxybenzoic acid, 3-bromobenzyl 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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