Chemical Properties of 12-Acetoxycaryophyllene-4,5-epoxide

InChI

InChI=1S/C17H28O3/c1-11(18)19-10-12-5-6-15-17(4,20-15)8-7-14-13(12)9-16(14,2)3/h12-15H,5-10H2,1-4H3

InChI Key

JXTAVNIIVRAIGB-UHFFFAOYSA-N

Formula

C17H28O3

SMILES

CC(=O)OCC1CCC2OC2(C)CCC2C1CC2(C)C

Molecular Weight¹

280.40

• 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_np : Non-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°	-115.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-601.63	kJ/mol	Joback Calculated Property
ΔfusH°	29.27	kJ/mol	Joback Calculated Property
ΔvapH°	64.13	kJ/mol	Joback Calculated Property
log10WS	-3.83		Crippen Calculated Property
logPoct/wat	3.559		Crippen Calculated Property
McVol	231.120	ml/mol	McGowan Calculated Property
Pc	1800.03	kPa	Joback Calculated Property
Inp	[1953.00; 1953.00]
Inp	1953.00		NIST
Inp	1953.00		NIST
Tboil	711.10	K	Joback Calculated Property
Tc	933.95	K	Joback Calculated Property
Tfus	458.42	K	Joback Calculated Property
Vc	0.873	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[733.75; 863.42]	J/mol×K	[711.10; 933.95]
Cp,gas	733.75	J/mol×K	711.10	Joback Calculated Property
Cp,gas	756.55	J/mol×K	748.24	Joback Calculated Property
Cp,gas	778.53	J/mol×K	785.38	Joback Calculated Property
Cp,gas	799.95	J/mol×K	822.52	Joback Calculated Property
Cp,gas	821.06	J/mol×K	859.66	Joback Calculated Property
Cp,gas	842.13	J/mol×K	896.80	Joback Calculated Property
Cp,gas	863.42	J/mol×K	933.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to 12-Acetoxycaryophyllene-4,5-epoxide.

Sources

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

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