- InChI
- InChI=1S/C12H9BrO2/c1-2-3-4-8-15-12(14)10-6-5-7-11(13)9-10/h1,3-7,9H,8H2
- InChI Key
- XTOLJXDNCUFMHF-UHFFFAOYSA-N
- Formula
- C12H9BrO2
- SMILES
- C#CC=CCOC(=O)c1cccc(Br)c1
- Molecular Weight1
- 265.10
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 3.53 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.74 | kJ/mol | Joback Calculated Property |
| IE | 9.06 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.795 | Crippen Calculated Property | |
| McVol | 168.220 | ml/mol | McGowan Calculated Property |
| Inp | [1735.00; 1735.00] |
|
|
| Inp | 1735.00 | NIST | |
| Inp | 1735.00 | NIST | |
| Tboil | 571.94 | K | Relay (1.0) Calculated Property |
| Tfus | 340.82 | 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 | [368.33; 426.02] | J/mol×K | [642.35; 886.45] |
|
| Cp,gas | 368.33 | J/mol×K | 642.35 | Joback Calculated Property |
| Cp,gas | 379.95 | J/mol×K | 683.03 | Joback Calculated Property |
| Cp,gas | 390.68 | J/mol×K | 723.72 | Joback Calculated Property |
| Cp,gas | 400.58 | J/mol×K | 764.40 | Joback Calculated Property |
| Cp,gas | 409.73 | J/mol×K | 805.08 | Joback Calculated Property |
| Cp,gas | 418.19 | J/mol×K | 845.77 | Joback Calculated Property |
| Cp,gas | 426.02 | J/mol×K | 886.45 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Bromobenzoic acid, pent-2-en-4-ynyl 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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