- InChI
- InChI=1S/C12H13BrO2/c1-9(2)7-8-15-12(14)10-3-5-11(13)6-4-10/h3-7H,8H2,1-2H3
- InChI Key
- AAXOBZZICBGKKL-UHFFFAOYSA-N
- Formula
- C12H13BrO2
- SMILES
- CC(C)=CCOC(=O)c1ccc(Br)cc1
- Molecular Weight1
- 269.13
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5481 | Relay (... Calculated Property | |
| ΔfG° | 5.01 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -271.68 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 27.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.30 | kJ/mol | Relay (... Calculated Property |
| IE | 8.80 | eV | Relay (... Calculated Property |
| log10WS | -4.93 | Relay (... Calculated Property | |
| logPoct/wat | 3.572 | Crippen Calculated Property | |
| McVol | 176.820 | ml/mol | McGowan Calculated Property |
| Pc | 2823.32 | kPa | Joback Calculated Property |
| Inp | 1700.00 | NIST | |
| Tboil | 581.03 | K | Relay (... Calculated Property |
| Tc | 776.26 | K | Relay (... Calculated Property |
| Tfus | 332.52 | K | Relay (... Calculated Property |
| Vc | 0.615 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [411.62; 478.62] | J/mol×K | [652.11; 884.01] | 
|
| Cp,gas | 411.62 | J/mol×K | 652.11 | Joback Calculated Property |
| Cp,gas | 424.90 | J/mol×K | 690.76 | Joback Calculated Property |
| Cp,gas | 437.27 | J/mol×K | 729.41 | Joback Calculated Property |
| Cp,gas | 448.77 | J/mol×K | 768.06 | Joback Calculated Property |
| Cp,gas | 459.46 | J/mol×K | 806.71 | Joback Calculated Property |
| Cp,gas | 469.39 | J/mol×K | 845.36 | Joback Calculated Property |
| Cp,gas | 478.62 | J/mol×K | 884.01 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobenzoic acid, 3-methylbut-2-enyl ester.
Sources
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