- InChI
- InChI=1S/C13H23BrO2/c1-3-4-5-6-9-12(2)16-13(15)10-7-8-11-14/h6,9,12H,3-5,7-8,10-11H2,1-2H3/b9-6+
- InChI Key
- PIOWGKOAQGEQCT-RMKNXTFCSA-N
- Formula
- C13H23BrO2
- SMILES
- CCCC/C=C/C(C)OC(=O)CCCCBr
- Molecular Weight1
- 291.23
- 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 | -549.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 35.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.81 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.230 | Crippen Calculated Property | |
| McVol | 214.670 | ml/mol | McGowan Calculated Property |
| Inp | [1744.60; 1744.60] |
|
|
| Inp | 1744.60 | NIST | |
| Inp | 1744.60 | NIST | |
| Tboil | 536.40 | K | Relay (1.0) Calculated Property |
| Tc | 724.22 | K | Relay (1.0) Calculated Property |
| Tfus | 239.66 | 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 | [537.96; 619.56] | J/mol×K | [625.14; 812.81] |
|
| Cp,gas | 537.96 | J/mol×K | 625.14 | Joback Calculated Property |
| Cp,gas | 553.50 | J/mol×K | 656.42 | Joback Calculated Property |
| Cp,gas | 568.22 | J/mol×K | 687.70 | Joback Calculated Property |
| Cp,gas | 582.16 | J/mol×K | 718.98 | Joback Calculated Property |
| Cp,gas | 595.34 | J/mol×K | 750.25 | Joback Calculated Property |
| Cp,gas | 607.79 | J/mol×K | 781.53 | Joback Calculated Property |
| Cp,gas | 619.56 | J/mol×K | 812.81 | Joback Calculated Property |
| η | [0.0001112; 0.0034269] | Pa×s | [318.32; 625.14] |
|
| η | 0.0034269 | Pa×s | 318.32 | Joback Calculated Property |
| η | 0.0013035 | Pa×s | 369.46 | Joback Calculated Property |
| η | 0.0006272 | Pa×s | 420.59 | Joback Calculated Property |
| η | 0.0003536 | Pa×s | 471.73 | Joback Calculated Property |
| η | 0.0002230 | Pa×s | 522.87 | Joback Calculated Property |
| η | 0.0001527 | Pa×s | 574.00 | Joback Calculated Property |
| η | 0.0001112 | Pa×s | 625.14 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-bromovaleric 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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