- 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.
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [572.14; 660.17] | J/mol×K | [659.28; 863.98] |
|
| Cp,gas | 572.14 | J/mol×K | 659.28 | Joback Calculated Property |
| Cp,gas | 589.30 | J/mol×K | 693.40 | Joback Calculated Property |
| Cp,gas | 605.41 | J/mol×K | 727.51 | Joback Calculated Property |
| Cp,gas | 620.51 | J/mol×K | 761.63 | Joback Calculated Property |
| Cp,gas | 634.65 | J/mol×K | 795.75 | Joback Calculated Property |
| Cp,gas | 647.85 | J/mol×K | 829.86 | Joback Calculated Property |
| Cp,gas | 660.17 | J/mol×K | 863.98 | Joback Calculated Property |
| η | [0.0000865; 0.0023667] | Pa×s | [331.27; 659.28] |
|
| η | 0.0023667 | Pa×s | 331.27 | Joback Calculated Property |
| η | 0.0009227 | Pa×s | 385.94 | Joback Calculated Property |
| η | 0.0004544 | Pa×s | 440.61 | Joback Calculated Property |
| η | 0.0002617 | Pa×s | 495.27 | Joback Calculated Property |
| η | 0.0001682 | Pa×s | 549.94 | Joback Calculated Property |
| η | 0.0001171 | Pa×s | 604.61 | Joback Calculated Property |
| η | 0.0000865 | Pa×s | 659.28 | Joback 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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