- InChI
- InChI=1S/C21H28O2/c1-2-15-3-5-19(6-4-15)20(22)23-8-7-21-12-16-9-17(13-21)11-18(10-16)14-21/h3-6,16-18H,2,7-14H2,1H3
- InChI Key
- HJSWANZVUIKIDV-UHFFFAOYSA-N
- Formula
- C21H28O2
- SMILES
-
CCc1ccc(C(=O)OCCC23CC4CC(CC(C4
)C2)C3)cc1 - Molecular Weight1
- 312.45
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfG° | 151.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -289.37 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 33.66 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 72.89 | kJ/mol | Joback Calculated Property |
| log10WS | -5.84 | Crippen Calculated Property | |
| logPoct/wat | 5.012 | Crippen Calculated Property | |
| McVol | 257.850 | ml/mol | McGowan Calculated Property |
| Pc | 1672.79 | kPa | Joback Calculated Property |
| Inp | [2562.70; 2562.70] |
|
|
| Inp | 2562.70 | NIST | |
| Inp | 2562.70 | NIST | |
| Tboil | 807.89 | K | Joback Calculated Property |
| Tc | 1037.22 | K | Joback Calculated Property |
| Tfus | 507.49 | K | Joback Calculated Property |
| Vc | 0.988 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [840.59; 963.52] | J/mol×K | [807.89; 1037.22] |
|
| Cp,gas | 840.59 | J/mol×K | 807.89 | Joback Calculated Property |
| Cp,gas | 861.99 | J/mol×K | 846.11 | Joback Calculated Property |
| Cp,gas | 882.71 | J/mol×K | 884.33 | Joback Calculated Property |
| Cp,gas | 902.98 | J/mol×K | 922.56 | Joback Calculated Property |
| Cp,gas | 923.04 | J/mol×K | 960.78 | Joback Calculated Property |
| Cp,gas | 943.14 | J/mol×K | 999.00 | Joback Calculated Property |
| Cp,gas | 963.52 | J/mol×K | 1037.22 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Ethylbenzoic acid, 2-(1-adamantyl)ethyl ester.
Sources
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