- InChI
- InChI=1S/C22H28O3/c1-21-9-7-15(23)12-14(21)4-5-16-17(21)8-10-22(2)18(16)11-13-3-6-19(24)25-20(13)22/h7,9,12-13,16-18,20H,3-6,8,10-11H2,1-2H3
- InChI Key
- QLYHBVWSOGXASK-UHFFFAOYSA-N
- Formula
- C22H28O3
- SMILES
-
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C
1CC1CCC(=O)OC12 - Molecular Weight1
- 340.46
- CAS
- 95809-79-3
- 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 | 0.5228 | Relay (... Calculated Property | |
| ΔfG° | 58.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -507.90 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 29.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 123.68 | kJ/mol | Relay (... Calculated Property |
| IE | 8.65 | eV | Relay (... Calculated Property |
| log10WS | -5.17 | Relay (... Calculated Property | |
| logPoct/wat | 4.226 | Crippen Calculated Property | |
| McVol | 266.950 | ml/mol | McGowan Calculated Property |
| Pc | 1753.60 | kPa | Joback Calculated Property |
| Tboil | 694.74 | K | Relay (... Calculated Property |
| Tc | 976.76 | K | Relay (... Calculated Property |
| Tfus | 432.36 | K | Relay (... Calculated Property |
| Vc | 0.961 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [990.75; 1183.41] | J/mol×K | [919.11; 1189.08] | 
|
| Cp,gas | 990.75 | J/mol×K | 919.11 | Joback Calculated Property |
| Cp,gas | 1020.08 | J/mol×K | 964.11 | Joback Calculated Property |
| Cp,gas | 1049.90 | J/mol×K | 1009.10 | Joback Calculated Property |
| Cp,gas | 1080.68 | J/mol×K | 1054.10 | Joback Calculated Property |
| Cp,gas | 1112.87 | J/mol×K | 1099.09 | Joback Calculated Property |
| Cp,gas | 1146.96 | J/mol×K | 1144.09 | Joback Calculated Property |
| Cp,gas | 1183.41 | J/mol×K | 1189.08 | Joback Calculated Property |
Similar Compounds
Sources
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