- InChI
- InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14?/m0/s1
- InChI Key
- KNOUERLLBMJGLF-LSLKUGRBSA-N
- Formula
- C15H24O
- SMILES
- CC(C)=CCCC(C)C1CCC(C)=CC1=O
- Molecular Weight1
- 220.35
- 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° | 66.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -287.85 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 22.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.26 | kJ/mol | Joback Calculated Property |
| log10WS | -4.50 | Crippen Calculated Property | |
| logPoct/wat | 4.294 | Crippen Calculated Property | |
| McVol | 204.320 | ml/mol | McGowan Calculated Property |
| Pc | 1838.84 | kPa | Joback Calculated Property |
| Inp | [1745.00; 1747.00] |
|
|
| Inp | 1745.00 | NIST | |
| Inp | 1747.00 | NIST | |
| Inp | 1745.00 | NIST | |
| Tboil | 637.71 | K | Joback Calculated Property |
| Tc | 853.69 | K | Joback Calculated Property |
| Tfus | 313.65 | K | Joback Calculated Property |
| Vc | 0.776 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [555.22; 662.08] | J/mol×K | [637.71; 853.69] |
|
| Cp,gas | 555.22 | J/mol×K | 637.71 | Joback Calculated Property |
| Cp,gas | 575.88 | J/mol×K | 673.71 | Joback Calculated Property |
| Cp,gas | 595.37 | J/mol×K | 709.70 | Joback Calculated Property |
| Cp,gas | 613.70 | J/mol×K | 745.70 | Joback Calculated Property |
| Cp,gas | 630.91 | J/mol×K | 781.70 | Joback Calculated Property |
| Cp,gas | 647.03 | J/mol×K | 817.69 | Joback Calculated Property |
| Cp,gas | 662.08 | J/mol×K | 853.69 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Bisabolone (6S,7R).
Sources
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