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

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.5000		Relay (... Calculated Property
ΔfG°	-55.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-586.35	kJ/mol	Relay (... Calculated Property
ΔfusH°	27.04	kJ/mol	Joback Calculated Property
ΔvapH°	89.27	kJ/mol	Relay (... Calculated Property
IE	8.69	eV	Relay (... Calculated Property
log10WS	-3.70		Relay (... 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	603.23	K	Relay (... Calculated Property
Tc	831.80	K	Relay (... Calculated Property
Tfus	347.02	K	Relay (... Calculated Property
Vc	0.831	m3/kmol	Relay (... 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

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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