- InChI
- InChI=1S/C7H13BrO2/c1-6(2)5-7(9)10-4-3-8/h6H,3-5H2,1-2H3
- InChI Key
- IVMBUHLVMUAWEL-UHFFFAOYSA-N
- Formula
- C7H13BrO2
- SMILES
- CC(C)CC(=O)OCCBr
- Molecular Weight1
- 209.08
- Other Names
-
- Ethanol, 2-bromo, 3-methylbutanoate
- 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.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -499.04 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.02 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.03 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.971 | Crippen Calculated Property | |
| McVol | 134.430 | ml/mol | McGowan Calculated Property |
| Inp | [1117.00; 1117.00] |
|
|
| Inp | 1117.00 | NIST | |
| Inp | 1117.00 | NIST | |
| Tboil | 442.18 | K | Relay (1.0) Calculated Property |
| Tc | 658.02 | K | Relay (1.0) Calculated Property |
| Tfus | 228.00 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [183.99; 398.18] | 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 | 2.84430e+01 | |||
| Coefficient B | 6.58140e-01 | |||
| Coefficient C | -3.37000e-04 | |||
| Coefficient D | 4.86000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 183.99 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.25 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 254.79 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 284.76 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 311.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 334.60 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 354.77 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 372.00 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 386.41 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 398.18 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0058825; 0.0002853] | Pa×s | [255.78; 473.86] |
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 | -1.17113e+01 | |||
| Coefficient B | 1.68188e+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. | 255.78 | |||
| Temperature range, max. | 473.86 | |||
| η | 0.0058825 | Pa×s | 255.78 | Calculated Property |
| η | 0.0033300 | Pa×s | 280.01 | Calculated Property |
| η | 0.0020639 | Pa×s | 304.24 | Calculated Property |
| η | 0.0013727 | Pa×s | 328.47 | Calculated Property |
| η | 0.0009656 | Pa×s | 352.70 | Calculated Property |
| η | 0.0007107 | Pa×s | 376.94 | Calculated Property |
| η | 0.0005428 | Pa×s | 401.17 | Calculated Property |
| η | 0.0004275 | Pa×s | 425.40 | Calculated Property |
| η | 0.0003454 | Pa×s | 449.63 | Calculated Property |
| η | 0.0002853 | Pa×s | 473.86 | Calculated Property |
Similar Compounds
Find more compounds similar to Butanoic acid, 3-methyl, 2-bromoethyl 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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