- InChI
- InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3
- InChI Key
- ROXQOUUAPQUMLN-UHFFFAOYSA-N
- Formula
- C4H6Br2O2
- SMILES
- COC(=O)C(Br)CBr
- Molecular Weight1
- 245.90
- CAS
- 1729-67-5
- Other Names
-
- Methyl «alpha»,«beta»-dibromopropionate
- Propanoic acid, 2,3-dibromo-, methyl ester
- Methyl dibromopropionate
- Methyl 2,3-dibromopropanoate
- Propionic acid, 2,3-dibromo-, methyl ester
- 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 | 0.5153 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -396.90 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.50 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.318 | Crippen Calculated Property | |
| McVol | 109.660 | ml/mol | McGowan Calculated Property |
| Pc | 4749.69 | kPa | Joback Calculated Property |
| Inp | [1070.00; 1114.00] |
|
|
| Inp | 1070.00 | NIST | |
| Inp | 1114.00 | NIST | |
| Inp | 1114.00 | NIST | |
| Inp | 1070.00 | NIST | |
| Tboil | 469.19 | K | Relay (1.0) Calculated Property |
| Tc | 683.37 | K | Relay (1.0) Calculated Property |
| Tfus | 302.11 | K | Relay (1.0) Calculated Property |
| Vc | 0.374 | 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 | [134.33; 252.48] | 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 | 3.93610e+01 | |||
| Coefficient B | 4.11320e-01 | |||
| Coefficient C | -2.45200e-04 | |||
| Coefficient D | 4.70000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 134.33 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 156.27 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 175.66 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 192.64 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 207.38 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 220.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 230.69 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 239.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 246.77 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 252.48 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0041157; 0.0003260] | Pa×s | [281.77; 489.36] |
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 | -1.14701e+01 | |||
| Coefficient B | 1.68418e+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. | 281.77 | |||
| Temperature range, max. | 489.36 | |||
| η | 0.0041157 | Pa×s | 281.77 | Calculated Property |
| η | 0.0026184 | Pa×s | 304.84 | Calculated Property |
| η | 0.0017752 | Pa×s | 327.90 | Calculated Property |
| η | 0.0012666 | Pa×s | 350.97 | Calculated Property |
| η | 0.0009422 | Pa×s | 374.03 | Calculated Property |
| η | 0.0007253 | Pa×s | 397.10 | Calculated Property |
| η | 0.0005747 | Pa×s | 420.16 | Calculated Property |
| η | 0.0004665 | Pa×s | 443.23 | Calculated Property |
| η | 0.0003866 | Pa×s | 466.29 | Calculated Property |
| η | 0.0003260 | Pa×s | 489.36 | Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 2,3-dibromopropionate.
Sources
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