- InChI
- InChI=1S/C6H11BrO2/c1-3-5(2)9-6(8)4-7/h5H,3-4H2,1-2H3
- InChI Key
- AYUZHUMAYBBDJY-UHFFFAOYSA-N
- Formula
- C6H11BrO2
- SMILES
- CCC(C)OC(=O)CBr
- Molecular Weight1
- 195.05
- CAS
- 5205-36-7
- Other Names
-
- Sec-butyl bromoacetate
- Acetic acid, bromo, 1-mehylpropyl ester
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -496.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.11 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.723 | Crippen Calculated Property | |
| McVol | 120.340 | ml/mol | McGowan Calculated Property |
| Inp | 1006.00 | NIST | |
| I | [1454.00; 1454.00] |
|
|
| I | 1454.00 | NIST | |
| I | 1454.00 | NIST | |
| Tboil | 442.46 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [162.77; 346.59] | 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 | 2.93520e+01 | |||
| Coefficient B | 5.63140e-01 | |||
| Coefficient C | -2.82600e-04 | |||
| Coefficient D | 3.67000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 162.77 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 194.83 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 223.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 249.53 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 272.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 292.44 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 309.76 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 324.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 336.72 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 346.59 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0061689; 0.0002957] | Pa×s | [244.51; 459.45] |
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 | -1.15817e+01 | |||
| Coefficient B | 1.58772e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 244.51 | |||
| Temperature range, max. | 459.45 | |||
| η | 0.0061689 | Pa×s | 244.51 | Calculated Property |
| η | 0.0034615 | Pa×s | 268.39 | Calculated Property |
| η | 0.0021347 | Pa×s | 292.27 | Calculated Property |
| η | 0.0014162 | Pa×s | 316.16 | Calculated Property |
| η | 0.0009953 | Pa×s | 340.04 | Calculated Property |
| η | 0.0007326 | Pa×s | 363.92 | Calculated Property |
| η | 0.0005600 | Pa×s | 387.80 | Calculated Property |
| η | 0.0004416 | Pa×s | 411.68 | Calculated Property |
| η | 0.0003574 | Pa×s | 435.57 | Calculated Property |
| η | 0.0002957 | Pa×s | 459.45 | Calculated Property |
Similar Compounds
Find more compounds similar to Bromoacetic acid, 2-butyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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