- InChI
- InChI=1S/C18H22O2/c1-11-2-4-14(5-3-11)18(19)20-17-15-7-12-6-13(9-15)10-16(17)8-12/h2-5,12-13,15-17H,6-10H2,1H3
- InChI Key
- LIZCHCUUPZQFIY-UHFFFAOYSA-N
- Formula
- C18H22O2
- SMILES
-
Cc1ccc(C(=O)OC2C3CC4CC(C3)CC2C
4)cc1 - Molecular Weight1
- 270.37
- Other Names
-
- p-toluylic acid, 2-adamantyl 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -436.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 95.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.67 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.977 | Crippen Calculated Property | |
| McVol | 215.580 | ml/mol | McGowan Calculated Property |
| Inp | [2215.70; 2215.70] |
|
|
| Inp | 2215.70 | NIST | |
| Inp | 2215.70 | NIST | |
| Tboil | 645.97 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [667.15; 771.20] | J/mol×K | [716.47; 948.52] |
|
| Cp,gas | 667.15 | J/mol×K | 716.47 | Joback Calculated Property |
| Cp,gas | 687.95 | J/mol×K | 755.15 | Joback Calculated Property |
| Cp,gas | 707.19 | J/mol×K | 793.82 | Joback Calculated Property |
| Cp,gas | 725.02 | J/mol×K | 832.50 | Joback Calculated Property |
| Cp,gas | 741.54 | J/mol×K | 871.17 | Joback Calculated Property |
| Cp,gas | 756.90 | J/mol×K | 909.85 | Joback Calculated Property |
| Cp,gas | 771.20 | J/mol×K | 948.52 | Joback Calculated Property |
| η | [0.0019463; 0.0033838] | Pa×s | [415.71; 716.47] |
|
| η | 0.0033838 | Pa×s | 415.71 | Joback Calculated Property |
| η | 0.0029365 | Pa×s | 465.84 | Joback Calculated Property |
| η | 0.0026196 | Pa×s | 515.96 | Joback Calculated Property |
| η | 0.0023846 | Pa×s | 566.09 | Joback Calculated Property |
| η | 0.0022041 | Pa×s | 616.22 | Joback Calculated Property |
| η | 0.0020615 | Pa×s | 666.34 | Joback Calculated Property |
| η | 0.0019463 | Pa×s | 716.47 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to p-Toluic acid, 2-adamantyl 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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