Chemical Properties of Caryophyllene acetate (CAS 57082-24-3)

InChI

InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3

InChI Key

SJDDHMSVZMBJPH-UHFFFAOYSA-N

Formula

C17H28O2

SMILES

CC(=O)OC12CCCC(C)(CCC3C1CC3(C)C)C2

Molecular Weight¹

264.40

CAS

57082-24-3

Other Names

• acetoxy-caryophyllene
• [1R-(1«alpha»,2«alpha»,5«beta»,8«beta»)]-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-1-yl acetate

• 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_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
ω	0.4917		Relay (1.0) Calculated Property
ΔfG°	-27.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-579.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	13.93	kJ/mol	Joback Calculated Property
ΔvapH°	82.54	kJ/mol	Relay (1.0) Calculated Property
IE	8.88	eV	Relay (1.0) Calculated Property
log10WS	-4.67		Relay (1.0) Calculated Property
logPoct/wat	4.325		Crippen Calculated Property
McVol	225.250	ml/mol	McGowan Calculated Property
Pc	1940.65	kPa	Joback Calculated Property
Inp	[1690.00; 1720.00]
Inp	1690.00		NIST
Inp	1720.00		NIST
Inp	1708.30		NIST
Inp	1704.00		NIST
Inp	1705.00		NIST
Inp	1700.00		NIST
Inp	1690.00		NIST
Tboil	566.57	K	Relay (1.0) Calculated Property
Tc	820.94	K	Relay (1.0) Calculated Property
Tfus	360.44	K	Relay (1.0) Calculated Property
Vc	0.825	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[691.73; 830.75]	J/mol×K	[689.06; 922.50]
Cp,gas	691.73	J/mol×K	689.06	Joback Calculated Property
Cp,gas	715.17	J/mol×K	727.97	Joback Calculated Property
Cp,gas	737.95	J/mol×K	766.87	Joback Calculated Property
Cp,gas	760.48	J/mol×K	805.78	Joback Calculated Property
Cp,gas	783.18	J/mol×K	844.68	Joback Calculated Property
Cp,gas	806.47	J/mol×K	883.59	Joback Calculated Property
Cp,gas	830.75	J/mol×K	922.50	Joback Calculated Property

Similar Compounds

Find more compounds similar to Caryophyllene acetate.

Sources

• Cheméo Relay (1.0)
• 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.