- InChI
- InChI=1S/C12H15BrO2/c1-8(2)9(3)15-12(14)10-5-4-6-11(13)7-10/h4-9H,1-3H3
- InChI Key
- ZFQKOCHXRZEJJJ-UHFFFAOYSA-N
- Formula
- C12H15BrO2
- SMILES
- CC(C)C(C)OC(=O)c1cccc(Br)c1
- Molecular Weight1
- 271.15
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -370.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.24 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.650 | Crippen Calculated Property | |
| McVol | 181.120 | ml/mol | McGowan Calculated Property |
| Pc | 2704.22 | kPa | Joback Calculated Property |
| Inp | 1682.00 | NIST | |
| Tboil | 556.42 | K | Relay (1.0) Calculated Property |
| Tc | 765.39 | K | Relay (1.0) Calculated Property |
| Tfus | 295.46 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [434.91; 507.38] | J/mol×K | [647.19; 875.08] | 
|
| Cp,gas | 434.91 | J/mol×K | 647.19 | Joback Calculated Property |
| Cp,gas | 449.28 | J/mol×K | 685.17 | Joback Calculated Property |
| Cp,gas | 462.69 | J/mol×K | 723.15 | Joback Calculated Property |
| Cp,gas | 475.16 | J/mol×K | 761.14 | Joback Calculated Property |
| Cp,gas | 486.75 | J/mol×K | 799.12 | Joback Calculated Property |
| Cp,gas | 497.48 | J/mol×K | 837.10 | Joback Calculated Property |
| Cp,gas | 507.38 | J/mol×K | 875.08 | Joback Calculated Property |
| η | [0.0001483; 0.0019092] | Pa×s | [365.90; 647.19] |
|
| η | 0.0019092 | Pa×s | 365.90 | Joback Calculated Property |
| η | 0.0009792 | Pa×s | 412.78 | Joback Calculated Property |
| η | 0.0005755 | Pa×s | 459.66 | Joback Calculated Property |
| η | 0.0003732 | Pa×s | 506.55 | Joback Calculated Property |
| η | 0.0002604 | Pa×s | 553.43 | Joback Calculated Property |
| η | 0.0001922 | Pa×s | 600.31 | Joback Calculated Property |
| η | 0.0001483 | Pa×s | 647.19 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, 3-methylbut-2-yl ester.
Sources
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