- InChI
- InChI=1S/C5H5BrCl2O3/c1-11-4(10)5(6,8)3(9)2-7/h2H2,1H3
- InChI Key
- VQUPDNAUQJHMIG-UHFFFAOYSA-N
- Formula
- C5H5BrCl2O3
- SMILES
- COC(=O)C(Cl)(Br)C(=O)CCl
- Molecular Weight1
- 263.90
- 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).
- 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 | -523.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.95 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.297 | Crippen Calculated Property | |
| McVol | 132.300 | ml/mol | McGowan Calculated Property |
| Inp | [1328.00; 1328.00] |
|
|
| Inp | 1328.00 | NIST | |
| Inp | 1328.00 | NIST | |
| Tboil | 501.96 | K | Relay (1.0) Calculated Property |
| Tfus | 282.87 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [168.15; 301.49] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 4.06110e+01 | |||
| Coefficient B | 5.73620e-01 | |||
| Coefficient C | -4.18900e-04 | |||
| Coefficient D | 1.06160e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 168.15 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 195.82 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 219.49 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 239.50 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 256.18 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 269.88 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 280.92 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 289.65 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 296.39 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 301.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0027963; 0.0003058] | Pa×s | [360.43; 553.70] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.22194e+01 | |||
| Coefficient B | 2.28511e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 360.43 | |||
| Temperature range, max. | 553.70 | |||
| η | 0.0027963 | Pa×s | 360.43 | Calculated Property |
| η | 0.0019577 | Pa×s | 381.90 | Calculated Property |
| η | 0.0014237 | Pa×s | 403.38 | Calculated Property |
| η | 0.0010692 | Pa×s | 424.85 | Calculated Property |
| η | 0.0008254 | Pa×s | 446.33 | Calculated Property |
| η | 0.0006525 | Pa×s | 467.80 | Calculated Property |
| η | 0.0005266 | Pa×s | 489.28 | Calculated Property |
| η | 0.0004327 | Pa×s | 510.75 | Calculated Property |
| η | 0.0003612 | Pa×s | 532.23 | Calculated Property |
| η | 0.0003058 | Pa×s | 553.70 | Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 2,4-dichloro-2-bromo-3-oxobutanoate.
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
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