- InChI
- InChI=1S/C16H15BrO2/c1-2-6-12-7-3-4-10-15(12)19-16(18)13-8-5-9-14(17)11-13/h3-5,7-11H,2,6H2,1H3
- InChI Key
- RIIYRMCUWXNAOB-UHFFFAOYSA-N
- Formula
- C16H15BrO2
- SMILES
- CCCc1ccccc1OC(=O)c1cccc(Br)c1
- Molecular Weight1
- 319.19
- 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 | -209.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.57 | kJ/mol | Joback Calculated Property |
| IE | 8.49 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.621 | Crippen Calculated Property | |
| McVol | 213.720 | ml/mol | McGowan Calculated Property |
| Inp | [2195.00; 2195.00] |
|
|
| Inp | 2195.00 | NIST | |
| Inp | 2195.00 | NIST | |
| Tboil | 635.41 | K | Relay (1.0) Calculated Property |
| Tfus | 311.33 | 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 | [553.92; 621.51] | J/mol×K | [771.25; 1015.67] |
|
| Cp,gas | 553.92 | J/mol×K | 771.25 | Joback Calculated Property |
| Cp,gas | 567.88 | J/mol×K | 811.99 | Joback Calculated Property |
| Cp,gas | 580.69 | J/mol×K | 852.72 | Joback Calculated Property |
| Cp,gas | 592.39 | J/mol×K | 893.46 | Joback Calculated Property |
| Cp,gas | 603.05 | J/mol×K | 934.20 | Joback Calculated Property |
| Cp,gas | 612.74 | J/mol×K | 974.93 | Joback Calculated Property |
| Cp,gas | 621.51 | J/mol×K | 1015.67 | Joback Calculated Property |
| η | [0.0001074; 0.0007298] | Pa×s | [479.92; 771.25] |
|
| η | 0.0007298 | Pa×s | 479.92 | Joback Calculated Property |
| η | 0.0004579 | Pa×s | 528.48 | Joback Calculated Property |
| η | 0.0003108 | Pa×s | 577.03 | Joback Calculated Property |
| η | 0.0002240 | Pa×s | 625.59 | Joback Calculated Property |
| η | 0.0001693 | Pa×s | 674.14 | Joback Calculated Property |
| η | 0.0001328 | Pa×s | 722.69 | Joback Calculated Property |
| η | 0.0001074 | Pa×s | 771.25 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 2-propylphenyl 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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