- InChI
- InChI=1S/C20H26O3/c1-22-18-4-2-3-17(10-18)19(21)23-6-5-20-11-14-7-15(12-20)9-16(8-14)13-20/h2-4,10,14-16H,5-9,11-13H2,1H3
- InChI Key
- CZMHDSCKYFJDBC-UHFFFAOYSA-N
- Formula
- C20H26O3
- SMILES
-
COc1cccc(C(=O)OCCC23CC4CC(CC(C
4)C2)C3)c1 - Molecular Weight1
- 314.42
- 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).
- 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 | -569.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 33.84 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.46 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.458 | Crippen Calculated Property | |
| McVol | 249.630 | ml/mol | McGowan Calculated Property |
| Inp | [2574.40; 2574.40] |
|
|
| Inp | 2574.40 | NIST | |
| Inp | 2574.40 | NIST | |
| Tboil | 679.75 | 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 | [804.52; 920.10] | J/mol×K | [789.56; 1018.27] |
|
| Cp,gas | 804.52 | J/mol×K | 789.56 | Joback Calculated Property |
| Cp,gas | 825.18 | J/mol×K | 827.68 | Joback Calculated Property |
| Cp,gas | 844.99 | J/mol×K | 865.80 | Joback Calculated Property |
| Cp,gas | 864.17 | J/mol×K | 903.91 | Joback Calculated Property |
| Cp,gas | 882.94 | J/mol×K | 942.03 | Joback Calculated Property |
| Cp,gas | 901.51 | J/mol×K | 980.15 | Joback Calculated Property |
| Cp,gas | 920.10 | J/mol×K | 1018.27 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to m-Anisic acid, 2-(1-adamantyl)ethyl 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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