- InChI
- InChI=1S/C12H21BrO2/c1-3-4-5-6-8-11(2)15-12(14)9-7-10-13/h6,8,11H,3-5,7,9-10H2,1-2H3/b8-6+
- InChI Key
- YGSZKEKARQJBAA-SOFGYWHQSA-N
- Formula
- C12H21BrO2
- SMILES
- CCCC/C=C/C(C)OC(=O)CCCBr
- Molecular Weight1
- 277.20
- 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).
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -524.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.17 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.25 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.840 | Crippen Calculated Property | |
| McVol | 200.580 | ml/mol | McGowan Calculated Property |
| Inp | 1590.00 | NIST | |
| Tboil | 523.29 | K | Relay (1.0) Calculated Property |
| Tc | 712.57 | K | Relay (1.0) Calculated Property |
| Tfus | 231.57 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [486.88; 565.66] | J/mol×K | [602.26; 791.93] | 
|
| Cp,gas | 486.88 | J/mol×K | 602.26 | Joback Calculated Property |
| Cp,gas | 501.90 | J/mol×K | 633.87 | Joback Calculated Property |
| Cp,gas | 516.12 | J/mol×K | 665.48 | Joback Calculated Property |
| Cp,gas | 529.58 | J/mol×K | 697.10 | Joback Calculated Property |
| Cp,gas | 542.30 | J/mol×K | 728.71 | Joback Calculated Property |
| Cp,gas | 554.32 | J/mol×K | 760.32 | Joback Calculated Property |
| Cp,gas | 565.66 | J/mol×K | 791.93 | Joback Calculated Property |
| η | [0.0001265; 0.0037847] | Pa×s | [307.05; 602.26] |
|
| η | 0.0037847 | Pa×s | 307.05 | Joback Calculated Property |
| η | 0.0014527 | Pa×s | 356.25 | Joback Calculated Property |
| η | 0.0007034 | Pa×s | 405.45 | Joback Calculated Property |
| η | 0.0003985 | Pa×s | 454.65 | Joback Calculated Property |
| η | 0.0002523 | Pa×s | 503.86 | Joback Calculated Property |
| η | 0.0001732 | Pa×s | 553.06 | Joback Calculated Property |
| η | 0.0001265 | Pa×s | 602.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobutanoic acid, oct-3-en-2-yl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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