Chemical Properties of Caryophylla-2(12),6(13)-diene-5-one

InChI

InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h12-13H,1-2,5-9H2,3-4H3/t12-,13-/m0/s1

InChI Key

ZZHHIRFCRIFTAN-STQMWFEESA-N

Formula

C15H22O

SMILES

C=C1CCC2C(CC2(C)C)C(=C)CCC1=O

Molecular Weight¹

218.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	106.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-212.45	kJ/mol	Joback Calculated Property
ΔfusH°	12.34	kJ/mol	Joback Calculated Property
ΔvapH°	52.78	kJ/mol	Joback Calculated Property
log10WS	-4.15		Crippen Calculated Property
logPoct/wat	3.904		Crippen Calculated Property
McVol	193.460	ml/mol	McGowan Calculated Property
Pc	2088.84	kPa	Joback Calculated Property
I	[2074.00; 2074.00]
I	2074.00		NIST
I	2074.00		NIST
Tboil	639.14	K	Joback Calculated Property
Tc	876.58	K	Joback Calculated Property
Tfus	392.33	K	Joback Calculated Property
Vc	0.722	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[541.15; 660.33]	J/mol×K	[639.14; 876.58]
Cp,gas	541.15	J/mol×K	639.14	Joback Calculated Property
Cp,gas	563.82	J/mol×K	678.71	Joback Calculated Property
Cp,gas	585.20	J/mol×K	718.29	Joback Calculated Property
Cp,gas	605.43	J/mol×K	757.86	Joback Calculated Property
Cp,gas	624.62	J/mol×K	797.43	Joback Calculated Property
Cp,gas	642.88	J/mol×K	837.00	Joback Calculated Property
Cp,gas	660.33	J/mol×K	876.58	Joback Calculated Property

Similar Compounds

Find more compounds similar to Caryophylla-2(12),6(13)-diene-5-one.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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