- InChI
- InChI=1S/C5H9BrO/c1-4(2)5(7)3-6/h4H,3H2,1-2H3
- InChI Key
- NNTPEAXKKUPBHQ-UHFFFAOYSA-N
- Formula
- C5H9BrO
- SMILES
- CC(C)C(=O)CBr
- Molecular Weight1
- 165.03
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -264.68 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 45.22 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.43 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.606 | Crippen Calculated Property | |
| McVol | 100.380 | ml/mol | McGowan Calculated Property |
| Inp | [930.00; 930.00] |
|
|
| Inp | 930.00 | NIST | |
| Inp | 930.00 | NIST | |
| Tboil | 436.75 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, 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 | [175.53; 222.70] | J/mol×K | [433.39; 635.84] |
|
| Cp,gas | 175.53 | J/mol×K | 433.39 | Joback Calculated Property |
| Cp,gas | 184.48 | J/mol×K | 467.13 | Joback Calculated Property |
| Cp,gas | 192.98 | J/mol×K | 500.87 | Joback Calculated Property |
| Cp,gas | 201.03 | J/mol×K | 534.61 | Joback Calculated Property |
| Cp,gas | 208.66 | J/mol×K | 568.36 | Joback Calculated Property |
| Cp,gas | 215.87 | J/mol×K | 602.10 | Joback Calculated Property |
| Cp,gas | 222.70 | J/mol×K | 635.84 | Joback Calculated Property |
| η | [0.0004021; 0.0048520] | Pa×s | [240.84; 433.39] |
|
| η | 0.0048520 | Pa×s | 240.84 | Joback Calculated Property |
| η | 0.0025100 | Pa×s | 272.93 | Joback Calculated Property |
| η | 0.0014916 | Pa×s | 305.02 | Joback Calculated Property |
| η | 0.0009788 | Pa×s | 337.12 | Joback Calculated Property |
| η | 0.0006910 | Pa×s | 369.21 | Joback Calculated Property |
| η | 0.0005158 | Pa×s | 401.30 | Joback Calculated Property |
| η | 0.0004021 | Pa×s | 433.39 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-Bromo-3-methylbutan-2-one.
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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