- InChI
- InChI=1S/C17H26O2/c1-12-6-5-7-14(11-19-13(2)18)8-9-16-15(12)10-17(16,3)4/h7,15-16H,1,5-6,8-11H2,2-4H3/b14-7-
- InChI Key
- XLKYRVILZQUEJC-AUWJEWJLSA-N
- Formula
- C17H26O2
- SMILES
-
C=C1CCC=C(COC(C)=O)CCC2C1CC2(C
)C - Molecular Weight1
- 262.39
- Other Names
-
- 14-Acetoxy-«beta»-caryophyllene (=«alpha»-Betulenol acetate)
- 14-Acetoxy- «beta»-caryophyllene («alpha»-betulenol acetate)
- 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).
- 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 |
|---|---|---|---|
| ω | 0.4266 | Relay (1.0) Calculated Property | |
| ΔfG° | -20.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -435.23 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.268 | Crippen Calculated Property | |
| McVol | 227.510 | ml/mol | McGowan Calculated Property |
| Pc | 1784.86 | kPa | Joback Calculated Property |
| I | [2272.00; 2310.00] |
|
|
| I | 2310.00 | NIST | |
| I | 2272.00 | NIST | |
| I | 2272.00 | NIST | |
| I | 2272.00 | NIST | |
| I | 2272.00 | NIST | |
| I | 2272.00 | NIST | |
| I | 2310.00 | NIST | |
| I | 2272.00 | NIST | |
| Tboil | 590.55 | K | Relay (1.0) Calculated Property |
| Tc | 799.56 | K | Relay (1.0) Calculated Property |
| Tfus | 309.04 | K | Relay (1.0) Calculated Property |
| Vc | 0.751 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [669.66; 784.38] | J/mol×K | [698.35; 919.73] |
|
| Cp,gas | 669.66 | J/mol×K | 698.35 | Joback Calculated Property |
| Cp,gas | 691.18 | J/mol×K | 735.25 | Joback Calculated Property |
| Cp,gas | 711.58 | J/mol×K | 772.14 | Joback Calculated Property |
| Cp,gas | 730.98 | J/mol×K | 809.04 | Joback Calculated Property |
| Cp,gas | 749.50 | J/mol×K | 845.93 | Joback Calculated Property |
| Cp,gas | 767.26 | J/mol×K | 882.83 | Joback Calculated Property |
| Cp,gas | 784.38 | J/mol×K | 919.73 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 14-Acetoxy-«beta»-caryophyllene.
Sources
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