Chemical Properties of 14-Acetoxy-4,5-epoxy-«beta»-caryophyllene ( «beta»«alpha»)

InChI

InChI=1S/C17H26O3/c1-11-5-6-15-17(20-15,10-19-12(2)18)8-7-14-13(11)9-16(14,3)4/h13-15H,1,5-10H2,2-4H3

InChI Key

BDESUTAYQPYKDJ-UHFFFAOYSA-N

Formula

C17H26O3

SMILES

C=C1CCC2OC2(COC(C)=O)CCC2C1CC2(C)C

Molecular Weight¹

278.39

Other Names

• 14-Acetoxy-4,5-epoxy- «beta»-caryophyllene

• 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°	-55.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-497.05	kJ/mol	Joback Calculated Property
ΔfusH°	27.04	kJ/mol	Joback Calculated Property
ΔvapH°	64.60	kJ/mol	Joback Calculated Property
log10WS	-3.92		Crippen Calculated Property
logPoct/wat	3.480		Crippen Calculated Property
McVol	226.820	ml/mol	McGowan Calculated Property
Pc	1882.17	kPa	Joback Calculated Property
I	[2617.00; 2617.00]
I	2617.00		NIST
I	2617.00		NIST
I	2617.00		NIST
I	2617.00		NIST
I	2617.00		NIST
Tboil	714.93	K	Joback Calculated Property
Tc	939.38	K	Joback Calculated Property
Tfus	476.34	K	Joback Calculated Property
Vc	0.858	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[706.01; 829.32]	J/mol×K	[714.93; 939.38]
Cp,gas	706.01	J/mol×K	714.93	Joback Calculated Property
Cp,gas	727.44	J/mol×K	752.34	Joback Calculated Property
Cp,gas	748.17	J/mol×K	789.75	Joback Calculated Property
Cp,gas	768.46	J/mol×K	827.16	Joback Calculated Property
Cp,gas	788.57	J/mol×K	864.57	Joback Calculated Property
Cp,gas	808.77	J/mol×K	901.97	Joback Calculated Property
Cp,gas	829.32	J/mol×K	939.38	Joback Calculated Property

Similar Compounds

Find more compounds similar to 14-Acetoxy-4,5-epoxy-«beta»-caryophyllene ( «beta»«alpha»).

Sources

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

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