Chemical Properties of (E)-4-((1R,5S)-2,5,6,6-Tetramethylcyclohex-2-en-1-yl)but-3-en-2-one-rel- (CAS 472-46-8)

InChI

InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+

InChI Key

JZQOJFLIJNRDHK-CMDGGOBGSA-N

Formula

C14H22O

SMILES

CC(=O)C=CC1C(C)=CCC(C)C1(C)C

Molecular Weight¹

206.32

CAS

472-46-8

• 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	0.3596		Relay (... Calculated Property
ΔfG°	42.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-209.93	kJ/mol	Relay (... Calculated Property
ΔfusH°	22.33	kJ/mol	Joback Calculated Property
ΔvapH°	68.32	kJ/mol	Relay (... Calculated Property
IE	8.51	eV	Relay (... Calculated Property
log10WS	-3.50		Relay (... Calculated Property
logPoct/wat	3.760		Crippen Calculated Property
McVol	190.230	ml/mol	McGowan Calculated Property
Pc	1989.43	kPa	Joback Calculated Property
Inp	[1545.90; 1545.90]
Inp	1545.90		NIST
Inp	1545.90		NIST
Tboil	532.06	K	Relay (... Calculated Property
Tc	736.59	K	Relay (... Calculated Property
Tfus	285.90	K	Relay (... Calculated Property
Vc	0.623	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[490.54; 594.23]	J/mol×K	[592.34; 806.59]
Cp,gas	490.54	J/mol×K	592.34	Joback Calculated Property
Cp,gas	510.15	J/mol×K	628.05	Joback Calculated Property
Cp,gas	528.68	J/mol×K	663.76	Joback Calculated Property
Cp,gas	546.23	J/mol×K	699.46	Joback Calculated Property
Cp,gas	562.93	J/mol×K	735.17	Joback Calculated Property
Cp,gas	578.89	J/mol×K	770.88	Joback Calculated Property
Cp,gas	594.23	J/mol×K	806.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-4-((1R,5S)-2,5,6,6-Tetramethylcyclohex-2-en-1-yl)but-3-en-2-one-rel-.

Sources

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

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