- InChI
- InChI=1S/C16H22O2/c1-4-5-6-7-8-14(3)18-16(17)15-11-9-13(2)10-12-15/h7-12,14H,4-6H2,1-3H3/b8-7+
- InChI Key
- BIKMCDGGNKCJQT-BQYQJAHWSA-N
- Formula
- C16H22O2
- SMILES
- CCCC/C=C/C(C)OC(=O)c1ccc(C)cc1
- Molecular Weight1
- 246.35
- Other Names
-
- p-toluylic acid, oct-3-en-2-yl ester
- 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).
- 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).
- 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 | -377.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.90 | kJ/mol | Joback Calculated Property |
| IE | 8.72 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.287 | Crippen Calculated Property | |
| McVol | 215.680 | ml/mol | McGowan Calculated Property |
| Inp | [1818.40; 1818.40] |
|
|
| Inp | 1818.40 | NIST | |
| Inp | 1818.40 | NIST | |
| Tboil | 563.10 | K | Relay (1.0) Calculated Property |
| Tfus | 267.42 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization 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 | [292.22; 701.28] | 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 | -2.17170e+01 | |||
| Coefficient B | 1.35656e+00 | |||
| Coefficient C | -8.03160e-04 | |||
| Coefficient D | 1.69600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 292.22 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 365.19 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 430.03 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 487.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 537.47 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 581.13 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 618.81 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 651.04 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 678.35 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 701.28 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0023667; 0.0001170] | Pa×s | [331.27; 604.78] |
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 | -1.26962e+01 | |||
| Coefficient B | 2.20294e+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. | 331.27 | |||
| Temperature range, max. | 604.78 | |||
| η | 0.0023667 | Pa×s | 331.27 | Calculated Property |
| η | 0.0013535 | Pa×s | 361.66 | Calculated Property |
| η | 0.0008441 | Pa×s | 392.05 | Calculated Property |
| η | 0.0005634 | Pa×s | 422.44 | Calculated Property |
| η | 0.0003971 | Pa×s | 452.83 | Calculated Property |
| η | 0.0002924 | Pa×s | 483.22 | Calculated Property |
| η | 0.0002233 | Pa×s | 513.61 | Calculated Property |
| η | 0.0001757 | Pa×s | 544.00 | Calculated Property |
| η | 0.0001418 | Pa×s | 574.39 | Calculated Property |
| η | 0.0001170 | Pa×s | 604.78 | Calculated Property |
Similar Compounds
Find more compounds similar to p-Toluic 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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