- InChI
- InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3
- InChI Key
- ACEONLNNWKIPTM-UHFFFAOYSA-N
- Formula
- C4H7BrO2
- SMILES
- COC(=O)C(C)Br
- Molecular Weight1
- 167.00
- Other Names
-
- Methyl «alpha»-bromopropionate
- Methyl dl-2-bromopropionate
- Methyl 2-bromopropanoate
- Methyl 2-bromopropionate
- Propionic acid, 2-bromo-, methyl ester
- 2-Bromopropanoic acid methyl ester
- 2-Bromopropionic acid 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).
- 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 | 0.4075 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -405.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 12.25 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.31 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.943 | Crippen Calculated Property | |
| McVol | 92.160 | ml/mol | McGowan Calculated Property |
| Pc | 4328.25 | kPa | Joback Calculated Property |
| Inp | [824.00; 838.00] |
|
|
| Inp | 838.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 824.00 | NIST | |
| Inp | 838.00 | NIST | |
| Tboil | 415.70 | K | Relay (1.0) Calculated Property |
| Tc | 604.46 | K | Relay (1.0) Calculated Property |
| Tfus | 253.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.337 | 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 | 324.20 | K | 2.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [120.35; 243.41] | 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 | 3.11700e+01 | |||
| Coefficient B | 3.73140e-01 | |||
| Coefficient C | -1.73800e-04 | |||
| Coefficient D | 1.29000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 120.35 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 142.00 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 161.56 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 179.07 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 194.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 208.11 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 219.73 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 229.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 237.33 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 243.41 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0065092; 0.0003073] | Pa×s | [221.97; 430.40] |
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 | -1.13390e+01 | |||
| Coefficient B | 1.39940e+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. | 221.97 | |||
| Temperature range, max. | 430.40 | |||
| η | 0.0065092 | Pa×s | 221.97 | Calculated Property |
| η | 0.0035880 | Pa×s | 245.13 | Calculated Property |
| η | 0.0021920 | Pa×s | 268.29 | Calculated Property |
| η | 0.0014482 | Pa×s | 291.45 | Calculated Property |
| η | 0.0010170 | Pa×s | 314.60 | Calculated Property |
| η | 0.0007497 | Pa×s | 337.76 | Calculated Property |
| η | 0.0005747 | Pa×s | 360.92 | Calculated Property |
| η | 0.0004549 | Pa×s | 384.08 | Calculated Property |
| η | 0.0003697 | Pa×s | 407.24 | Calculated Property |
| η | 0.0003073 | Pa×s | 430.40 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-bromo-, methyl ester.
Sources
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