- InChI
- InChI=1S/C10H9BrO/c1-8(12)6-7-9-4-2-3-5-10(9)11/h2-7H,1H3/b7-6+
- InChI Key
- YEXZDFFGPWZWBU-VOTSOKGWSA-N
- Formula
- C10H9BrO
- SMILES
- CC(=O)C=Cc1ccccc1Br
- Molecular Weight1
- 225.08
- CAS
- 72454-54-7
- Other Names
-
- o-Bromobenzalacetone
- 2-Bromo-benzalacetone
- 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).
- 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 | -43.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.39 | kJ/mol | Joback Calculated Property |
| IE | [8.70; 8.70] | eV |
|
| IE | 8.70 ± 0.05 | eV | NIST |
| IE | 8.70 ± 0.05 | eV | NIST |
| IE | 8.70 ± 0.10 | eV | NIST |
| logPoct/wat | 3.051 | Crippen Calculated Property | |
| McVol | 142.770 | ml/mol | McGowan Calculated Property |
| Tboil | 556.49 | K | Relay (1.0) Calculated Property |
| Tfus | 315.26 | 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 | [293.69; 352.17] | J/mol×K | [584.05; 824.96] |
|
| Cp,gas | 293.69 | J/mol×K | 584.05 | Joback Calculated Property |
| Cp,gas | 305.48 | J/mol×K | 624.20 | Joback Calculated Property |
| Cp,gas | 316.36 | J/mol×K | 664.35 | Joback Calculated Property |
| Cp,gas | 326.39 | J/mol×K | 704.51 | Joback Calculated Property |
| Cp,gas | 335.66 | J/mol×K | 744.66 | Joback Calculated Property |
| Cp,gas | 344.23 | J/mol×K | 784.81 | Joback Calculated Property |
| Cp,gas | 352.17 | J/mol×K | 824.96 | Joback Calculated Property |
| η | [0.0002297; 0.0017851] | Pa×s | [346.05; 584.05] |
|
| η | 0.0017851 | Pa×s | 346.05 | Joback Calculated Property |
| η | 0.0010639 | Pa×s | 385.72 | Joback Calculated Property |
| η | 0.0006984 | Pa×s | 425.38 | Joback Calculated Property |
| η | 0.0004925 | Pa×s | 465.05 | Joback Calculated Property |
| η | 0.0003670 | Pa×s | 504.72 | Joback Calculated Property |
| η | 0.0002854 | Pa×s | 544.38 | Joback Calculated Property |
| η | 0.0002297 | Pa×s | 584.05 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3-Buten-2-one, 4-(2-bromophenyl)-.
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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