Chemical Properties of caryophylla-2(12),6-dien-5-one

InChI

InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-13H,1,6-9H2,2-4H3/b11-5+/t12-,13-/m1/s1

InChI Key

UVPVOJNEDSOAHT-CGGDQNISSA-N

Formula

C15H22O

SMILES

C=C1CCC(=O)/C(C)=C\C[C@@H]2[C@@H]1CC2(C)C

Molecular Weight¹

218.34

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[249.63; 708.43]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.00090e+02
Coefficient B			1.54676e+00
Coefficient C			-1.06164e-03
Coefficient D			3.23400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	249.63	J/mol×K	273.00	Calculated Property
Cp,gas	328.57	J/mol×K	353.78	Calculated Property
Cp,gas	398.12	J/mol×K	434.56	Calculated Property
Cp,gas	459.33	J/mol×K	515.33	Calculated Property
Cp,gas	513.20	J/mol×K	596.11	Calculated Property
Cp,gas	560.77	J/mol×K	676.89	Calculated Property
Cp,gas	603.06	J/mol×K	757.67	Calculated Property
Cp,gas	641.08	J/mol×K	838.44	Calculated Property
Cp,gas	675.86	J/mol×K	919.22	Calculated Property
Cp,gas	708.43	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to caryophylla-2(12),6-dien-5-one.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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