Chemical Properties of (3aR,6R,8aR)-7,7-Dimethyl-8-methylenehexahydro-1H-3a,6-methanoazulen-3(2H)-one (CAS 30557-76-7)

InChI

InChI=1S/C14H20O/c1-9-11-4-5-12(15)14(11)7-6-10(8-14)13(9,2)3/h10-11H,1,4-8H2,2-3H3/t10?,11-,14-/m0/s1

InChI Key

BDHSOIIDXCBNPA-UCOFZHQHSA-N

Formula

C14H20O

SMILES

C=C1C2CCC(=O)C23CCC(C3)C1(C)C

Molecular Weight¹

204.31

CAS

30557-76-7

Other Names

• Khusimone
• 12-nor-Zizaen-2-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	0.3472		Relay (1.0) Calculated Property
ΔfG°	136.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-170.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.05	kJ/mol	Joback Calculated Property
ΔvapH°	66.38	kJ/mol	Relay (1.0) Calculated Property
IE	8.74	eV	Relay (1.0) Calculated Property
log10WS	-4.12		Relay (1.0) Calculated Property
logPoct/wat	3.348		Crippen Calculated Property
McVol	172.810	ml/mol	McGowan Calculated Property
Pc	2472.73	kPa	Joback Calculated Property
Inp	[1604.00; 1605.00]
Inp	1605.00		NIST
Inp	1604.00		NIST
Inp	1605.00		NIST
Inp	1605.00		NIST
Inp	1604.00		NIST
Tboil	543.71	K	Relay (1.0) Calculated Property
Tc	799.76	K	Relay (1.0) Calculated Property
Tfus	432.59	K	Relay (1.0) Calculated Property
Vc	0.603	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[487.80; 601.83]	J/mol×K	[611.27; 853.73]
Cp,gas	487.80	J/mol×K	611.27	Joback Calculated Property
Cp,gas	508.81	J/mol×K	651.68	Joback Calculated Property
Cp,gas	528.58	J/mol×K	692.09	Joback Calculated Property
Cp,gas	547.44	J/mol×K	732.50	Joback Calculated Property
Cp,gas	565.72	J/mol×K	772.91	Joback Calculated Property
Cp,gas	583.74	J/mol×K	813.32	Joback Calculated Property
Cp,gas	601.83	J/mol×K	853.73	Joback Calculated Property

Similar Compounds

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

Sources

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

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