- InChI
- InChI=1S/C14H25BrO2/c1-3-4-5-7-10-13(2)17-14(16)11-8-6-9-12-15/h7,10,13H,3-6,8-9,11-12H2,1-2H3/b10-7+
- InChI Key
- OAYIJFZMPRIJHZ-JXMROGBWSA-N
- Formula
- C14H25BrO2
- SMILES
- CCCC/C=C/C(C)OC(=O)CCCCCBr
- Molecular Weight1
- 305.26
- 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 | -570.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 80.64 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.620 | Crippen Calculated Property | |
| McVol | 228.760 | ml/mol | McGowan Calculated Property |
| Inp | [1807.00; 1807.00] |
|
|
| Inp | 1807.00 | NIST | |
| Inp | 1807.00 | NIST | |
| Tboil | 547.16 | K | Relay (1.0) Calculated Property |
| Tc | 736.54 | K | Relay (1.0) Calculated Property |
| Tfus | 247.16 | 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 | [590.46; 674.53] | J/mol×K | [648.02; 834.00] |
|
| Cp,gas | 590.46 | J/mol×K | 648.02 | Joback Calculated Property |
| Cp,gas | 606.46 | J/mol×K | 679.02 | Joback Calculated Property |
| Cp,gas | 621.62 | J/mol×K | 710.01 | Joback Calculated Property |
| Cp,gas | 635.98 | J/mol×K | 741.01 | Joback Calculated Property |
| Cp,gas | 649.56 | J/mol×K | 772.00 | Joback Calculated Property |
| Cp,gas | 662.40 | J/mol×K | 803.00 | Joback Calculated Property |
| Cp,gas | 674.53 | J/mol×K | 834.00 | Joback Calculated Property |
| η | [0.0000975; 0.0030851] | Pa×s | [329.59; 648.02] |
|
| η | 0.0030851 | Pa×s | 329.59 | Joback Calculated Property |
| η | 0.0011636 | Pa×s | 382.66 | Joback Calculated Property |
| η | 0.0005565 | Pa×s | 435.73 | Joback Calculated Property |
| η | 0.0003124 | Pa×s | 488.81 | Joback Calculated Property |
| η | 0.0001964 | Pa×s | 541.88 | Joback Calculated Property |
| η | 0.0001341 | Pa×s | 594.95 | Joback Calculated Property |
| η | 0.0000975 | Pa×s | 648.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 6-Bromohexanoic 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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