- InChI
- InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+
- InChI Key
- YAPXSYXFLHDPCK-MAUDFNNOSA-N
- Formula
- C20H34O
- SMILES
-
CC1=CCCC(C)(O)C=CC(C(C)C)CCC(C
)=CCC1 - Molecular Weight1
- 290.48
- CAS
- 25269-17-4
- Other Names
-
- (1R,2E,4S,7E,11E)-4-Isopropyl-1,7,11-trimethylcyclotetradeca-2,7,11-trienol
- Isocembrol
- 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.
- I : 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° | -36.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -463.30 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 20.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.95 | kJ/mol | Joback Calculated Property |
| log10WS | -6.54 | Crippen Calculated Property | |
| logPoct/wat | 5.813 | Crippen Calculated Property | |
| McVol | 274.770 | ml/mol | McGowan Calculated Property |
| Pc | 1546.35 | kPa | Joback Calculated Property |
| Inp | [2032.00; 2094.00] |
|
|
| Inp | 2073.00 | NIST | |
| Inp | 2032.00 | NIST | |
| Inp | 2094.00 | NIST | |
| Inp | 2047.00 | NIST | |
| Inp | 2047.00 | NIST | |
| I | [2498.00; 2575.00] |
|
|
| I | 2575.00 | NIST | |
| I | 2498.00 | NIST | |
| I | 2575.00 | NIST | |
| Tboil | 805.46 | K | Joback Calculated Property |
| Tc | 1028.60 | K | Joback Calculated Property |
| Tfus | 387.18 | K | Joback Calculated Property |
| Vc | 0.993 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [877.52; 996.50] | J/mol×K | [805.46; 1028.60] |
|
| Cp,gas | 877.52 | J/mol×K | 805.46 | Joback Calculated Property |
| Cp,gas | 900.62 | J/mol×K | 842.65 | Joback Calculated Property |
| Cp,gas | 922.31 | J/mol×K | 879.84 | Joback Calculated Property |
| Cp,gas | 942.67 | J/mol×K | 917.03 | Joback Calculated Property |
| Cp,gas | 961.78 | J/mol×K | 954.22 | Joback Calculated Property |
| Cp,gas | 979.69 | J/mol×K | 991.41 | Joback Calculated Property |
| Cp,gas | 996.50 | J/mol×K | 1028.60 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Thunbergol.
Sources
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