- 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.
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [232.44; 287.60] | J/mol×K | [460.82; 656.36] |
|
| Cp,gas | 232.44 | J/mol×K | 460.82 | Joback Calculated Property |
| Cp,gas | 242.82 | J/mol×K | 493.41 | Joback Calculated Property |
| Cp,gas | 252.72 | J/mol×K | 526.00 | Joback Calculated Property |
| Cp,gas | 262.13 | J/mol×K | 558.59 | Joback Calculated Property |
| Cp,gas | 271.08 | J/mol×K | 591.18 | Joback Calculated Property |
| Cp,gas | 279.57 | J/mol×K | 623.77 | Joback Calculated Property |
| Cp,gas | 287.60 | J/mol×K | 656.36 | Joback Calculated Property |
| η | [0.0002927; 0.0061689] | Pa×s | [244.51; 460.82] |
|
| η | 0.0061689 | Pa×s | 244.51 | Joback Calculated Property |
| η | 0.0026781 | Pa×s | 280.56 | Joback Calculated Property |
| η | 0.0014060 | Pa×s | 316.61 | Joback Calculated Property |
| η | 0.0008421 | Pa×s | 352.66 | Joback Calculated Property |
| η | 0.0005546 | Pa×s | 388.72 | Joback Calculated Property |
| η | 0.0003922 | Pa×s | 424.77 | Joback Calculated Property |
| η | 0.0002927 | Pa×s | 460.82 | Joback 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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