- InChI
- InChI=1S/C22H28O3/c1-22-10-9-17-16-7-5-15(24-2)11-13(16)3-6-18(17)19(22)12-14-4-8-20(23)25-21(14)22/h5,7,11,14,17-19,21H,3-4,6,8-10,12H2,1-2H3
- InChI Key
- GJFFFGZCCKLBIO-UHFFFAOYSA-N
- Formula
- C22H28O3
- SMILES
-
COc1ccc2c(c1)CCC1C2CCC2(C)C1CC
1CCC(=O)OC12 - Molecular Weight1
- 340.46
- CAS
- 95809-84-0
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.6343 | Relay (... Calculated Property | |
| ΔfG° | 99.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -491.99 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 36.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 125.25 | kJ/mol | Relay (... Calculated Property |
| IE | 8.04 | eV | Relay (... Calculated Property |
| log10WS | -5.61 | Relay (... Calculated Property | |
| logPoct/wat | 4.483 | Crippen Calculated Property | |
| McVol | 266.950 | ml/mol | McGowan Calculated Property |
| Pc | 1671.43 | kPa | Joback Calculated Property |
| Tboil | 735.51 | K | Relay (... Calculated Property |
| Tc | 997.54 | K | Relay (... Calculated Property |
| Tfus | 403.06 | K | Relay (... Calculated Property |
| Vc | 0.976 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [948.92; 1088.20] | J/mol×K | [887.26; 1140.21] | 
|
| Cp,gas | 948.92 | J/mol×K | 887.26 | Joback Calculated Property |
| Cp,gas | 972.96 | J/mol×K | 929.42 | Joback Calculated Property |
| Cp,gas | 996.32 | J/mol×K | 971.58 | Joback Calculated Property |
| Cp,gas | 1019.25 | J/mol×K | 1013.74 | Joback Calculated Property |
| Cp,gas | 1042.03 | J/mol×K | 1055.89 | Joback Calculated Property |
| Cp,gas | 1064.92 | J/mol×K | 1098.05 | Joback Calculated Property |
| Cp,gas | 1088.20 | J/mol×K | 1140.21 | Joback Calculated Property |
Similar Compounds
Sources
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