- InChI
- InChI=1S/C5H8Br2O2/c1-9-5(8)4(2-6)3-7/h4H,2-3H2,1H3
- InChI Key
- USXVPPOARMSYGY-UHFFFAOYSA-N
- Formula
- C5H8Br2O2
- SMILES
- COC(=O)C(CBr)CBr
- Molecular Weight1
- 259.92
- CAS
- 22262-60-8
- Other Names
-
- Propanoic acid, 3-bromo-2-(bromomethyl)-, 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5417 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -437.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.10 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.565 | Crippen Calculated Property | |
| McVol | 123.750 | ml/mol | McGowan Calculated Property |
| Pc | 4178.49 | kPa | Joback Calculated Property |
| Tboil | 496.93 | K | Relay (1.0) Calculated Property |
| Tc | 690.00 | K | Relay (1.0) Calculated Property |
| Tfus | 297.51 | K | Relay (1.0) Calculated Property |
| Vc | 0.409 | 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 334.20 | K | 0.05 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [155.55; 304.07] | 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 | 3.84520e+01 | |||
| Coefficient B | 5.06320e-01 | |||
| Coefficient C | -2.99600e-04 | |||
| Coefficient D | 5.89000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 155.55 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 182.69 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 206.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 227.87 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 246.29 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 262.17 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 275.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 287.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 296.47 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 304.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0039069; 0.0003103] | Pa×s | [293.04; 502.99] |
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 | -1.16136e+01 | |||
| Coefficient B | 1.77834e+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. | 293.04 | |||
| Temperature range, max. | 502.99 | |||
| η | 0.0039069 | Pa×s | 293.04 | Calculated Property |
| η | 0.0024974 | Pa×s | 316.37 | Calculated Property |
| η | 0.0016977 | Pa×s | 339.70 | Calculated Property |
| η | 0.0012127 | Pa×s | 363.02 | Calculated Property |
| η | 0.0009022 | Pa×s | 386.35 | Calculated Property |
| η | 0.0006942 | Pa×s | 409.68 | Calculated Property |
| η | 0.0005494 | Pa×s | 433.01 | Calculated Property |
| η | 0.0004454 | Pa×s | 456.33 | Calculated Property |
| η | 0.0003685 | Pa×s | 479.66 | Calculated Property |
| η | 0.0003103 | Pa×s | 502.99 | Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 3-bromo-2-(bromomethyl)propionate.
Sources
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