- InChI
- InChI=1S/C5H9BrO2/c1-2-8-5(7)3-4-6/h2-4H2,1H3
- InChI Key
- FQTIYMRSUOADDK-UHFFFAOYSA-N
- Formula
- C5H9BrO2
- SMILES
- CCOC(=O)CCBr
- Molecular Weight1
- 181.03
- CAS
- 539-74-2
- Other Names
-
- Propionic acid, 3-bromo-, ethyl ester
- Ethyl «beta»-bromopropionate
- Ethyl 3-bromopropanoate
- Ethyl 3-bromopropionate
- 3-Bromopropionic acid ethyl ester
- «beta»-Bromopropionic acid ethyl ester
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- I : 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 | 0.5220 | Relay (1.0) Calculated Property | |
| ΔfG° | -304.83 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -448.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.00 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.02 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.334 | Crippen Calculated Property | |
| McVol | 106.250 | ml/mol | McGowan Calculated Property |
| Pc | 3791.65 | kPa | Joback Calculated Property |
| Inp | [978.00; 1007.00] |
|
|
| Inp | 978.00 | NIST | |
| Inp | 978.00 | NIST | |
| Inp | 1007.00 | NIST | |
| Inp | 1007.00 | NIST | |
| I | [1474.00; 1474.00] |
|
|
| I | 1474.00 | NIST | |
| I | 1474.00 | NIST | |
| Tboil | 452.65 | K | Relay (1.0) Calculated Property |
| Tc | 632.93 | K | Relay (1.0) Calculated Property |
| Tfus | 240.12 | K | Relay (1.0) Calculated Property |
| Vc | 0.390 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 408.70 | K | 6.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [141.87; 294.46] | 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 | 3.19430e+01 | |||
| Coefficient B | 4.62220e-01 | |||
| Coefficient C | -2.25000e-04 | |||
| Coefficient D | 2.53000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 141.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.43 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 192.39 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 213.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 232.88 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 249.57 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 263.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 276.23 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 286.36 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 294.46 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0042574; 0.0003253] | Pa×s | [248.24; 442.11] |
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 | -1.13233e+01 | |||
| Coefficient B | 1.45574e+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. | 248.24 | |||
| Temperature range, max. | 442.11 | |||
| η | 0.0042574 | Pa×s | 248.24 | Calculated Property |
| η | 0.0026656 | Pa×s | 269.78 | Calculated Property |
| η | 0.0017886 | Pa×s | 291.32 | Calculated Property |
| η | 0.0012679 | Pa×s | 312.86 | Calculated Property |
| η | 0.0009396 | Pa×s | 334.40 | Calculated Property |
| η | 0.0007220 | Pa×s | 355.94 | Calculated Property |
| η | 0.0005717 | Pa×s | 377.49 | Calculated Property |
| η | 0.0004642 | Pa×s | 399.03 | Calculated Property |
| η | 0.0003851 | Pa×s | 420.57 | Calculated Property |
| η | 0.0003253 | Pa×s | 442.11 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 3-bromo-, ethyl ester.
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