Chemical Properties of (3S,3aR,6R,8aS)-3,7,7-Trimethyl-8-methylenehexahydro-1H-3a,6-methanoazulen-2(3H)-one (CAS 28624-27-3)

InChI

InChI=1S/C15H22O/c1-9-12-7-13(16)10(2)15(12)6-5-11(8-15)14(9,3)4/h10-12H,1,5-8H2,2-4H3

InChI Key

RVQOGXCBZWSGSS-UHFFFAOYSA-N

Formula

C15H22O

SMILES

C=C1C2CC(=O)C(C)C23CCC(C3)C1(C)C

Molecular Weight¹

218.33

CAS

28624-27-3

Other Names

• Epizizanone
• 2-Epizizanone
• 2-epi-Ziza-6(13)-en-3-one
• Ziza-6(13)-en-3-one

• 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	0.3563		Relay (1.0) Calculated Property
ΔfG°	137.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-206.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.71	kJ/mol	Joback Calculated Property
ΔvapH°	71.02	kJ/mol	Relay (1.0) Calculated Property
IE	8.88	eV	Relay (1.0) Calculated Property
log10WS	-3.92		Relay (1.0) Calculated Property
logPoct/wat	3.594		Crippen Calculated Property
McVol	186.900	ml/mol	McGowan Calculated Property
Pc	2183.60	kPa	Joback Calculated Property
Inp	[1669.00; 1669.00]
Inp	1669.00		NIST
Inp	1669.00		NIST
Tboil	541.72	K	Relay (1.0) Calculated Property
Tc	808.40	K	Relay (1.0) Calculated Property
Tfus	452.93	K	Relay (1.0) Calculated Property
Vc	0.645	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[541.93; 662.38]	J/mol×K	[629.48; 866.95]
Cp,gas	541.93	J/mol×K	629.48	Joback Calculated Property
Cp,gas	563.88	J/mol×K	669.06	Joback Calculated Property
Cp,gas	584.68	J/mol×K	708.64	Joback Calculated Property
Cp,gas	604.63	J/mol×K	748.22	Joback Calculated Property
Cp,gas	624.03	J/mol×K	787.79	Joback Calculated Property
Cp,gas	643.18	J/mol×K	827.37	Joback Calculated Property
Cp,gas	662.38	J/mol×K	866.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3S,3aR,6R,8aS)-3,7,7-Trimethyl-8-methylenehexahydro-1H-3a,6-methanoazulen-2(3H)-one.

Sources

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

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