Chemical Properties of 2-Cyclohexene-1,4-dione, 2-hydroxy-3,5,5-trimethyl- (CAS 35692-98-9)

InChI

InChI=1S/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h11H,4H2,1-3H3

InChI Key

BSRFZJMVFOPNKR-UHFFFAOYSA-N

Formula

C9H12O3

SMILES

CC1=C(O)C(=O)CC(C)(C)C1=O

Molecular Weight¹

168.19

CAS

35692-98-9

Other Names

• 2-Hydroxy-3,5,5-trimethylcyclohex-2-ene-1,4-dione

• 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	0.5460		Relay (... Calculated Property
ΔfG°	-327.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-470.09	kJ/mol	Relay (... Calculated Property
ΔfusH°	8.15	kJ/mol	Joback Calculated Property
ΔvapH°	72.89	kJ/mol	Relay (... Calculated Property
IE	8.95	eV	Relay (... Calculated Property
log10WS	-1.42		Relay (... Calculated Property
logPoct/wat	1.386		Crippen Calculated Property
McVol	131.520	ml/mol	McGowan Calculated Property
Pc	3611.55	kPa	Joback Calculated Property
Inp	[1237.80; 1250.00]
Inp	1237.80		NIST
Inp	1250.00		NIST
Inp	1237.80		NIST
Inp	1250.00		NIST
Tboil	504.19	K	Relay (... Calculated Property
Tc	766.72	K	Relay (... Calculated Property
Tfus	404.99	K	Relay (... Calculated Property
Vc	0.456	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[353.06; 424.42]	J/mol×K	[662.05; 887.72]
Cp,gas	353.06	J/mol×K	662.05	Joback Calculated Property
Cp,gas	366.06	J/mol×K	699.66	Joback Calculated Property
Cp,gas	378.56	J/mol×K	737.27	Joback Calculated Property
Cp,gas	390.59	J/mol×K	774.89	Joback Calculated Property
Cp,gas	402.22	J/mol×K	812.50	Joback Calculated Property
Cp,gas	413.48	J/mol×K	850.11	Joback Calculated Property
Cp,gas	424.42	J/mol×K	887.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Cyclohexene-1,4-dione, 2-hydroxy-3,5,5-trimethyl-.

Sources

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

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