Chemical Properties of 2-Hydroxy-4,4,6-trimethylcyclohexa-2,5-dienone (CAS 28750-52-9)

InChI

InChI=1S/C9H12O2/c1-6-4-9(2,3)5-7(10)8(6)11/h4-5,10H,1-3H3

InChI Key

GKOBUKITZSFCJC-UHFFFAOYSA-N

Formula

C9H12O2

SMILES

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

Molecular Weight¹

152.19

CAS

28750-52-9

• 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	0.4947		Relay (1.0) Calculated Property
ΔfG°	-174.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-228.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	9.87	kJ/mol	Joback Calculated Property
ΔvapH°	67.16	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-2.22		Relay (1.0) Calculated Property
logPoct/wat	1.983		Crippen Calculated Property
McVol	125.650	ml/mol	McGowan Calculated Property
Pc	3615.89	kPa	Joback Calculated Property
Inp	[1098.00; 1164.90]
Inp	1098.00		NIST
Inp	1164.90		NIST
Inp	1164.90		NIST
Inp	1098.00		NIST
Tboil	492.11	K	Relay (1.0) Calculated Property
Tc	718.09	K	Relay (1.0) Calculated Property
Tfus	344.79	K	Relay (1.0) Calculated Property
Vc	0.431	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[308.93; 374.01]	J/mol×K	[593.39; 808.90]
Cp,gas	308.93	J/mol×K	593.39	Joback Calculated Property
Cp,gas	320.94	J/mol×K	629.31	Joback Calculated Property
Cp,gas	332.39	J/mol×K	665.23	Joback Calculated Property
Cp,gas	343.35	J/mol×K	701.15	Joback Calculated Property
Cp,gas	353.89	J/mol×K	737.07	Joback Calculated Property
Cp,gas	364.09	J/mol×K	772.98	Joback Calculated Property
Cp,gas	374.01	J/mol×K	808.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Hydroxy-4,4,6-trimethylcyclohexa-2,5-dienone.

Sources

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

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