- InChI
- InChI=1S/C16H28O2/c1-4-6-8-10-12-14-16(17)18-15(3)13-11-9-7-5-2/h10-13,15H,4-9,14H2,1-3H3/b12-10+,13-11+
- InChI Key
- DHMLVAHJCQWZQK-DCIPZJNNSA-N
- Formula
- C16H28O2
- SMILES
- CCCCC=CCC(=O)OC(C)C=CCCCC
- Molecular Weight1
- 252.39
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 |
|---|---|---|---|
| ΔfusH° | 38.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.90 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.801 | Crippen Calculated Property | |
| McVol | 235.140 | ml/mol | McGowan Calculated Property |
| Inp | [1688.00; 1688.00] |
|
|
| Inp | 1688.00 | NIST | |
| Inp | 1688.00 | NIST | |
| Tboil | 518.22 | K | Relay (1.0) Calculated Property |
| Tc | 714.50 | K | Relay (1.0) Calculated Property |
| Tfus | 217.51 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 | [332.92; 792.27] | 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 | -1.62930e+01 | |||
| Coefficient B | 1.51496e+00 | |||
| Coefficient C | -9.22800e-04 | |||
| Coefficient D | 2.16400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 332.92 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 413.75 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 485.54 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 548.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 604.72 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 653.47 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 695.92 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 732.75 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 764.64 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 792.27 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0048950; 0.0001125] | Pa×s | [287.25; 566.97] |
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 | -1.29680e+01 | |||
| Coefficient B | 2.19702e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 287.25 | |||
| Temperature range, max. | 566.97 | |||
| η | 0.0048950 | Pa×s | 287.25 | Calculated Property |
| η | 0.0023198 | Pa×s | 318.33 | Calculated Property |
| η | 0.0012555 | Pa×s | 349.41 | Calculated Property |
| η | 0.0007512 | Pa×s | 380.49 | Calculated Property |
| η | 0.0004857 | Pa×s | 411.57 | Calculated Property |
| η | 0.0003339 | Pa×s | 442.65 | Calculated Property |
| η | 0.0002411 | Pa×s | 473.73 | Calculated Property |
| η | 0.0001812 | Pa×s | 504.81 | Calculated Property |
| η | 0.0001408 | Pa×s | 535.89 | Calculated Property |
| η | 0.0001125 | Pa×s | 566.97 | Calculated Property |
Similar Compounds
Find more compounds similar to Oct-3-enoic 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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