- InChI
- InChI=1S/C15H22O/c1-9-5-6-12-11(8-15(12,3)4)10(2)7-13-14(9)16-13/h5,11-14H,2,6-8H2,1,3-4H3/b9-5-/t11-,12-,13?,14?/m0/s1
- InChI Key
- NXKCYZMFPBDBKQ-KRKYHIKISA-N
- Formula
- C15H22O
- SMILES
- C=C1CC2OC2C(C)=CCC2C1CC2(C)C
- Molecular Weight1
- 218.33
- 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° | 187.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -179.90 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 26.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.09 | kJ/mol | Joback Calculated Property |
| log10WS | -4.08 | Crippen Calculated Property | |
| logPoct/wat | 3.712 | Crippen Calculated Property | |
| McVol | 186.900 | ml/mol | McGowan Calculated Property |
| Pc | 2098.42 | kPa | Joback Calculated Property |
| Inp | 1571.00 | NIST | |
| I | 1953.00 | NIST | |
| Tboil | 596.78 | K | Joback Calculated Property |
| Tc | 820.63 | K | Joback Calculated Property |
| Tfus | 371.02 | K | Joback Calculated Property |
| Vc | 0.710 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [521.09; 634.88] | J/mol×K | [596.78; 820.63] | 
|
| Cp,gas | 521.09 | J/mol×K | 596.78 | Joback Calculated Property |
| Cp,gas | 542.87 | J/mol×K | 634.09 | Joback Calculated Property |
| Cp,gas | 563.28 | J/mol×K | 671.40 | Joback Calculated Property |
| Cp,gas | 582.52 | J/mol×K | 708.70 | Joback Calculated Property |
| Cp,gas | 600.74 | J/mol×K | 746.01 | Joback Calculated Property |
| Cp,gas | 618.14 | J/mol×K | 783.32 | Joback Calculated Property |
| Cp,gas | 634.88 | J/mol×K | 820.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Caryophyllene, 5,6-epoxide.
Sources
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