- InChI
- InChI=1S/C17H22O2/c1-5-6-7-16(12-13(2)3)19-17(18)15-10-8-14(4)9-11-15/h8-11,13,16H,5,12H2,1-4H3
- InChI Key
- PQTLGXJSYSXAHQ-UHFFFAOYSA-N
- Formula
- C17H22O2
- SMILES
-
CCC#CC(CC(C)C)OC(=O)c1ccc(C)cc
1 - Molecular Weight1
- 258.36
- Other Names
-
- p-toluylic acid, 2-methyloct-5-yn-4-yl ester
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | -201.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.88 | kJ/mol | Joback Calculated Property |
| IE | 8.81 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.980 | Crippen Calculated Property | |
| McVol | 225.470 | ml/mol | McGowan Calculated Property |
| Inp | 1872.30 | NIST | |
| Tboil | 572.51 | K | Relay (1.0) Calculated Property |
| Tfus | 272.51 | 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 | [310.22; 722.87] | 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 | 7.43200e+00 | |||
| Coefficient B | 1.28768e+00 | |||
| Coefficient C | -6.84820e-04 | |||
| Coefficient D | 1.12580e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 310.22 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 382.26 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 446.92 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 504.56 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 555.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 600.19 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 638.90 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 672.02 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 699.89 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 722.87 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to p-Toluic acid, 2-methyloct-5-yn-4-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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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