- 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.
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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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [297.27; 677.15] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 8.80700e+00 | |||
| Coefficient B | 1.24814e+00 | |||
| Coefficient C | -7.47200e-04 | |||
| Coefficient D | 1.67400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 297.27 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 364.26 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 423.83 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 476.49 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 522.78 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 563.22 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 598.35 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 628.70 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 654.79 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 677.15 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0034269; 0.0001580] | Pa×s | [318.32; 568.97] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.26599e+01 | |||
| Coefficient B | 2.22308e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 318.32 | |||
| Temperature range, max. | 568.97 | |||
| η | 0.0034269 | Pa×s | 318.32 | Calculated Property |
| η | 0.0019538 | Pa×s | 346.17 | Calculated Property |
| η | 0.0012112 | Pa×s | 374.02 | Calculated Property |
| η | 0.0008023 | Pa×s | 401.87 | Calculated Property |
| η | 0.0005606 | Pa×s | 429.72 | Calculated Property |
| η | 0.0004091 | Pa×s | 457.57 | Calculated Property |
| η | 0.0003096 | Pa×s | 485.42 | Calculated Property |
| η | 0.0002415 | Pa×s | 513.27 | Calculated Property |
| η | 0.0001932 | Pa×s | 541.12 | Calculated Property |
| η | 0.0001580 | Pa×s | 568.97 | 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
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