- InChI
- InChI=1S/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
- InChI Key
- ARFLASKVLJTEJD-UHFFFAOYSA-N
- Formula
- C5H9BrO2
- SMILES
- CCOC(=O)C(C)Br
- Molecular Weight1
- 181.03
- CAS
- 535-11-5
- Other Names
-
- Propionic acid, 2-bromo-, ethyl ester
- «alpha»-Bromopropionic acid ethyl ester
- Ethyl «alpha»-bromopropanoate
- Ethyl «alpha»-bromopropionate
- Ethyl 2-bromopropanoate
- Ethyl 2-bromopropionate
- Ethyl dl-2-bromopropionate
- 2-Bromopropanoic acid ethyl ester
- (.+/-.)-2-Bromopropanoic acid ethyl ester
- NSC 6753
- 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).
- 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 | 0.4342 | Relay (1.0) Calculated Property | |
| ΔfG° | -307.27 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -450.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.17 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.20 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.333 | Crippen Calculated Property | |
| McVol | 106.250 | ml/mol | McGowan Calculated Property |
| Pc | 3829.28 | kPa | Joback Calculated Property |
| Inp | [906.00; 931.00] |
|
|
| Inp | 909.00 | NIST | |
| Inp | 907.00 | NIST | |
| Inp | 906.00 | NIST | |
| Inp | 931.00 | NIST | |
| I | [1327.00; 1340.00] |
|
|
| I | 1327.00 | NIST | |
| I | 1340.00 | NIST | |
| Tboil | [431.20; 433.00] | K |
|
| Tboil | 431.20 | K | NIST |
| Tboil | 433.00 | K | NIST |
| Tc | 614.76 | K | Relay (1.0) Calculated Property |
| Tfus | 258.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.395 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [141.56; 295.00] | 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 | 3.02610e+01 | |||
| Coefficient B | 4.68140e-01 | |||
| Coefficient C | -2.28200e-04 | |||
| Coefficient D | 2.48000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 141.56 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.42 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 192.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 214.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 233.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 250.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 264.74 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 276.97 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 287.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 295.00 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0063850; 0.0003033] | Pa×s | [233.24; 444.98] |
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 | -1.14573e+01 | |||
| Coefficient B | 1.49356e+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. | 233.24 | |||
| Temperature range, max. | 444.98 | |||
| η | 0.0063850 | Pa×s | 233.24 | Calculated Property |
| η | 0.0035510 | Pa×s | 256.77 | Calculated Property |
| η | 0.0021793 | Pa×s | 280.29 | Calculated Property |
| η | 0.0014425 | Pa×s | 303.82 | Calculated Property |
| η | 0.0010131 | Pa×s | 327.35 | Calculated Property |
| η | 0.0007461 | Pa×s | 350.87 | Calculated Property |
| η | 0.0005710 | Pa×s | 374.40 | Calculated Property |
| η | 0.0004510 | Pa×s | 397.93 | Calculated Property |
| η | 0.0003658 | Pa×s | 421.45 | Calculated Property |
| η | 0.0003033 | Pa×s | 444.98 | Calculated Property |
Similar Compounds
Find more compounds similar to Propanoic acid, 2-bromo-, ethyl ester.
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