Chemical Properties of (3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carbaldehyde (CAS 82509-29-3)

InChI

InChI=1S/C15H22O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h9,11-13H,1,4-8H2,2-3H3

InChI Key

ONCLDGVLVUPPIN-UHFFFAOYSA-N

Formula

C15H22O

SMILES

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

Molecular Weight¹

218.33

CAS

82509-29-3

Other Names

• 1H-3a,6-Methanoazulene-3-carboxaldehyde, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-
• 1H-3a,6-Methanoazulene-3-carboxaldehyde, octahydro-7,7-dimethyl-8-methylene-, [3S-(3«alpha»,3a«alpha»,6«alpha»,8a«alpha»)]-
• Zizanal

• 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	0.3519		Relay (1.0) Calculated Property
ΔfG°	160.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-163.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.49	kJ/mol	Joback Calculated Property
ΔvapH°	72.38	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-4.30		Relay (1.0) Calculated Property
logPoct/wat	3.594		Crippen Calculated Property
McVol	186.900	ml/mol	McGowan Calculated Property
Pc	2265.42	kPa	Joback Calculated Property
Inp	[1645.00; 1691.00]
Inp	1689.00		NIST
Inp	1691.00		NIST
Inp	1680.00		NIST
Inp	1663.00		NIST
Inp	1649.00		NIST
Inp	1645.00		NIST
Inp	1680.00		NIST
Tboil	552.97	K	Relay (1.0) Calculated Property
Tc	816.64	K	Relay (1.0) Calculated Property
Tfus	397.71	K	Relay (1.0) Calculated Property
Vc	0.642	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[529.85; 641.24]	J/mol×K	[610.32; 836.85]
Cp,gas	529.85	J/mol×K	610.32	Joback Calculated Property
Cp,gas	550.56	J/mol×K	648.07	Joback Calculated Property
Cp,gas	570.01	J/mol×K	685.83	Joback Calculated Property
Cp,gas	588.51	J/mol×K	723.58	Joback Calculated Property
Cp,gas	606.35	J/mol×K	761.34	Joback Calculated Property
Cp,gas	623.83	J/mol×K	799.09	Joback Calculated Property
Cp,gas	641.24	J/mol×K	836.85	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3S,3aR,6R,8aS)-7,7-Dimethyl-8-methyleneoctahydro-1H-3a,6-methanoazulene-3-carbaldehyde.

Sources

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

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