- InChI
- InChI=1S/C3H4BrClO2/c1-7-3(6)2(4)5/h2H,1H3
- InChI Key
- WIBYPHGWXYLWQX-UHFFFAOYSA-N
- Formula
- C3H4BrClO2
- SMILES
- COC(=O)C(Cl)Br
- Molecular Weight1
- 187.42
- CAS
- 20428-74-4
- Other Names
-
- Methyl bromochloroacetate
- ω : Acentric Factor.
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4031 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -376.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.65 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.119 | Crippen Calculated Property | |
| McVol | 90.310 | ml/mol | McGowan Calculated Property |
| Pc | 4684.89 | kPa | Joback Calculated Property |
| Inp | [892.00; 892.00] |
|
|
| Inp | 892.00 | NIST | |
| Inp | 892.00 | NIST | |
| Tboil | 436.75 | K | Relay (1.0) Calculated Property |
| Tc | 643.81 | K | Relay (1.0) Calculated Property |
| Tfus | 236.16 | K | Relay (1.0) Calculated Property |
| Vc | 0.326 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [112.54; 200.09] | 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 | 4.49700e+01 | |||
| Coefficient B | 2.84920e-01 | |||
| Coefficient C | -1.39800e-04 | |||
| Coefficient D | 1.00000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 112.54 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 128.71 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 143.20 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 156.04 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 167.25 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 176.88 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 184.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 191.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 196.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 200.09 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0056158; 0.0003296] | Pa×s | [240.62; 447.29] |
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 | -1.13186e+01 | |||
| Coefficient B | 1.47656e+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. | 240.62 | |||
| Temperature range, max. | 447.29 | |||
| η | 0.0056158 | Pa×s | 240.62 | Calculated Property |
| η | 0.0032903 | Pa×s | 263.58 | Calculated Property |
| η | 0.0021002 | Pa×s | 286.55 | Calculated Property |
| η | 0.0014330 | Pa×s | 309.51 | Calculated Property |
| η | 0.0010307 | Pa×s | 332.47 | Calculated Property |
| η | 0.0007736 | Pa×s | 355.44 | Calculated Property |
| η | 0.0006012 | Pa×s | 378.40 | Calculated Property |
| η | 0.0004809 | Pa×s | 401.36 | Calculated Property |
| η | 0.0003941 | Pa×s | 424.33 | Calculated Property |
| η | 0.0003296 | Pa×s | 447.29 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, bromochloro-, methyl ester.
Sources
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