- InChI
- InChI=1S/C13H17BrO3/c1-10(6-7-16-2)9-17-13(15)11-4-3-5-12(14)8-11/h3-5,8,10H,6-7,9H2,1-2H3
- InChI Key
- ARBAPUNMLUACSR-UHFFFAOYSA-N
- Formula
- C13H17BrO3
- SMILES
- COCCC(C)COC(=O)c1cccc(Br)c1
- Molecular Weight1
- 301.18
- 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 | -496.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.40 | kJ/mol | Joback Calculated Property |
| IE | 9.00 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.279 | Crippen Calculated Property | |
| McVol | 201.080 | ml/mol | McGowan Calculated Property |
| Inp | 1974.00 | NIST | |
| Tboil | 606.58 | K | Relay (1.0) Calculated Property |
| Tfus | 262.53 | 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 | [506.70; 579.74] | J/mol×K | [675.06; 890.07] | 
|
| Cp,gas | 506.70 | J/mol×K | 675.06 | Joback Calculated Property |
| Cp,gas | 521.23 | J/mol×K | 710.89 | Joback Calculated Property |
| Cp,gas | 534.79 | J/mol×K | 746.73 | Joback Calculated Property |
| Cp,gas | 547.41 | J/mol×K | 782.56 | Joback Calculated Property |
| Cp,gas | 559.09 | J/mol×K | 818.40 | Joback Calculated Property |
| Cp,gas | 569.86 | J/mol×K | 854.23 | Joback Calculated Property |
| Cp,gas | 579.74 | J/mol×K | 890.07 | Joback Calculated Property |
| η | [0.0000977; 0.0013567] | Pa×s | [384.57; 675.06] |
|
| η | 0.0013567 | Pa×s | 384.57 | Joback Calculated Property |
| η | 0.0006848 | Pa×s | 432.99 | Joback Calculated Property |
| η | 0.0003967 | Pa×s | 481.40 | Joback Calculated Property |
| η | 0.0002539 | Pa×s | 529.82 | Joback Calculated Property |
| η | 0.0001751 | Pa×s | 578.23 | Joback Calculated Property |
| η | 0.0001279 | Pa×s | 626.64 | Joback Calculated Property |
| η | 0.0000977 | Pa×s | 675.06 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 4-methoxy-2-methylbutyl 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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