- InChI
- InChI=1S/C9H9BrO2/c1-7(11)12-6-8-3-2-4-9(10)5-8/h2-5H,6H2,1H3
- InChI Key
- LKRBJGQCGJSSSX-UHFFFAOYSA-N
- Formula
- C9H9BrO2
- SMILES
- CC(=O)OCc1cccc(Br)c1
- Molecular Weight1
- 229.07
- 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 | -279.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.79 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.512 | Crippen Calculated Property | |
| McVol | 138.850 | ml/mol | McGowan Calculated Property |
| Inp | 1455.00 | NIST | |
| Tboil | 522.58 | K | Relay (1.0) Calculated Property |
| Tfus | 253.46 | 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 | [288.68; 347.27] | J/mol×K | [561.56; 790.85] | 
|
| Cp,gas | 288.68 | J/mol×K | 561.56 | Joback Calculated Property |
| Cp,gas | 300.37 | J/mol×K | 599.77 | Joback Calculated Property |
| Cp,gas | 311.25 | J/mol×K | 637.99 | Joback Calculated Property |
| Cp,gas | 321.36 | J/mol×K | 676.20 | Joback Calculated Property |
| Cp,gas | 330.72 | J/mol×K | 714.42 | Joback Calculated Property |
| Cp,gas | 339.34 | J/mol×K | 752.63 | Joback Calculated Property |
| Cp,gas | 347.27 | J/mol×K | 790.85 | Joback Calculated Property |
| η | [0.0002155; 0.0020037] | Pa×s | [332.26; 561.56] |
|
| η | 0.0020037 | Pa×s | 332.26 | Joback Calculated Property |
| η | 0.0011407 | Pa×s | 370.48 | Joback Calculated Property |
| η | 0.0007216 | Pa×s | 408.69 | Joback Calculated Property |
| η | 0.0004936 | Pa×s | 446.91 | Joback Calculated Property |
| η | 0.0003585 | Pa×s | 485.13 | Joback Calculated Property |
| η | 0.0002728 | Pa×s | 523.34 | Joback Calculated Property |
| η | 0.0002155 | Pa×s | 561.56 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, (3-bromophenyl)methyl 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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