- InChI
- InChI=1S/C14H26O2/c1-5-6-7-8-9-10-14(15)16-13(4)11-12(2)3/h8-9,12-13H,5-7,10-11H2,1-4H3/b9-8+
- InChI Key
- HCTGXNACTPGUST-CMDGGOBGSA-N
- Formula
- C14H26O2
- SMILES
- CCCCC=CCC(=O)OC(C)CC(C)C
- Molecular Weight1
- 226.35
- 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.
- 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 | -608.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.43 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.101 | Crippen Calculated Property | |
| McVol | 211.260 | ml/mol | McGowan Calculated Property |
| Inp | [1491.00; 1491.00] |
|
|
| Inp | 1491.00 | NIST | |
| Inp | 1491.00 | NIST | |
| Tboil | 501.63 | K | Relay (1.0) Calculated Property |
| Tc | 687.55 | K | Relay (1.0) Calculated Property |
| Tfus | 201.77 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [304.18; 720.21] | 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 | -1.97500e+00 | |||
| Coefficient B | 1.31088e+00 | |||
| Coefficient C | -7.33400e-04 | |||
| Coefficient D | 1.44700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 304.18 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 376.40 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 441.06 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 498.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 549.49 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 594.19 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 633.16 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 666.84 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 695.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 720.21 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0100374; 0.0001464] | Pa×s | [254.79; 531.17] |
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 | -1.27269e+01 | |||
| Coefficient B | 2.07028e+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. | 254.79 | |||
| Temperature range, max. | 531.17 | |||
| η | 0.0100374 | Pa×s | 254.79 | Calculated Property |
| η | 0.0041885 | Pa×s | 285.50 | Calculated Property |
| η | 0.0020712 | Pa×s | 316.21 | Calculated Property |
| η | 0.0011602 | Pa×s | 346.92 | Calculated Property |
| η | 0.0007141 | Pa×s | 377.62 | Calculated Property |
| η | 0.0004728 | Pa×s | 408.33 | Calculated Property |
| η | 0.0003317 | Pa×s | 439.04 | Calculated Property |
| η | 0.0002437 | Pa×s | 469.75 | Calculated Property |
| η | 0.0001859 | Pa×s | 500.46 | Calculated Property |
| η | 0.0001464 | Pa×s | 531.17 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Octenoic acid, 4-methyl-2-pentyl 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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