- 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [273.44; 334.61] | J/mol×K | [483.70; 676.94] |
|
| Cp,gas | 273.44 | J/mol×K | 483.70 | Joback Calculated Property |
| Cp,gas | 284.96 | J/mol×K | 515.91 | Joback Calculated Property |
| Cp,gas | 295.94 | J/mol×K | 548.11 | Joback Calculated Property |
| Cp,gas | 306.38 | J/mol×K | 580.32 | Joback Calculated Property |
| Cp,gas | 316.30 | J/mol×K | 612.53 | Joback Calculated Property |
| Cp,gas | 325.71 | J/mol×K | 644.74 | Joback Calculated Property |
| Cp,gas | 334.61 | J/mol×K | 676.94 | Joback Calculated Property |
| η | [0.0002654; 0.0058825] | Pa×s | [255.78; 483.70] |
|
| η | 0.0058825 | Pa×s | 255.78 | Joback Calculated Property |
| η | 0.0025136 | Pa×s | 293.77 | Joback Calculated Property |
| η | 0.0013049 | Pa×s | 331.75 | Joback Calculated Property |
| η | 0.0007752 | Pa×s | 369.74 | Joback Calculated Property |
| η | 0.0005074 | Pa×s | 407.73 | Joback Calculated Property |
| η | 0.0003570 | Pa×s | 445.71 | Joback Calculated Property |
| η | 0.0002654 | Pa×s | 483.70 | Joback 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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