- InChI
- InChI=1S/C2H2Br2O/c3-1-2(4)5/h1H2
- InChI Key
- LSTRKXWIZZZYAS-UHFFFAOYSA-N
- Formula
- C2H2Br2O
- SMILES
- O=C(Br)CBr
- Molecular Weight1
- 201.84
- CAS
- 598-21-0
- Other Names
-
- Acetyl bromide, bromo-
- UN 2513
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -166.45 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.10 | kJ/mol | Joback Calculated Property |
| IE | 10.39 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.303 | Crippen Calculated Property | |
| McVol | 75.610 | ml/mol | McGowan Calculated Property |
| Tboil | 421.70 | K | NIST |
| Tfus | 309.83 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [76.81; 129.67] | 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 | 2.48110e+01 | |||
| Coefficient B | 2.42200e-01 | |||
| Coefficient C | -2.09100e-04 | |||
| Coefficient D | 7.17600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 76.81 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 87.50 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 96.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 103.92 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 110.09 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 115.20 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 119.49 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 123.18 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 126.50 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 129.67 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0028647; 0.0004723] | Pa×s | [281.83; 459.37] |
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 | -1.05195e+01 | |||
| Coefficient B | 1.31451e+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. | 281.83 | |||
| Temperature range, max. | 459.37 | |||
| η | 0.0028647 | Pa×s | 281.83 | Calculated Property |
| η | 0.0021114 | Pa×s | 301.56 | Calculated Property |
| η | 0.0016156 | Pa×s | 321.28 | Calculated Property |
| η | 0.0012751 | Pa×s | 341.01 | Calculated Property |
| η | 0.0010327 | Pa×s | 360.74 | Calculated Property |
| η | 0.0008549 | Pa×s | 380.46 | Calculated Property |
| η | 0.0007211 | Pa×s | 400.19 | Calculated Property |
| η | 0.0006180 | Pa×s | 419.92 | Calculated Property |
| η | 0.0005370 | Pa×s | 439.64 | Calculated Property |
| η | 0.0004723 | Pa×s | 459.37 | Calculated Property |
Similar Compounds
Find more compounds similar to Bromoacetyl bromide.
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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