Chemical Properties of 2,6-di(t-butyl)-4-hydroxy-4-methyl-2,5-cyclohexadiene-1-one (CAS 10396-80-2)

InChI

InChI=1S/C15H24O2/c1-13(2,3)10-8-15(7,17)9-11(12(10)16)14(4,5)6/h8-9,17H,1-7H3

InChI Key

DQBHJILNHNRDTM-UHFFFAOYSA-N

Formula

C15H24O2

SMILES

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

Molecular Weight¹

236.35

CAS

10396-80-2

Other Names

• 2,6-di(t-Butyl)-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
• 2,6-di(tert-butyl)-4-hydroxy-4-methyl-2,5-cyclohexadien-1-one
• 2.6-Di(t-butyl)-4-hydroxy-4-methyl-2.5-cyclohexadien-1-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.
• I : 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	0.5690		Relay (1.0) Calculated Property
ΔfG°	-118.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-376.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	10.58	kJ/mol	Joback Calculated Property
ΔvapH°	76.85	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-3.99		Relay (1.0) Calculated Property
logPoct/wat	3.265		Crippen Calculated Property
McVol	210.190	ml/mol	McGowan Calculated Property
Pc	2064.24	kPa	Joback Calculated Property
Inp	1478.00		NIST
I	[2094.00; 2117.00]
I	2117.00		NIST
I	2114.00		NIST
I	2094.00		NIST
I	2117.00		NIST
Tboil	525.83	K	Relay (1.0) Calculated Property
Tc	764.74	K	Relay (1.0) Calculated Property
Tfus	401.05	K	Relay (1.0) Calculated Property
Vc	0.773	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[621.17; 714.49]	J/mol×K	[724.21; 941.78]
Cp,gas	621.17	J/mol×K	724.21	Joback Calculated Property
Cp,gas	638.21	J/mol×K	760.47	Joback Calculated Property
Cp,gas	654.47	J/mol×K	796.73	Joback Calculated Property
Cp,gas	670.09	J/mol×K	833.00	Joback Calculated Property
Cp,gas	685.21	J/mol×K	869.26	Joback Calculated Property
Cp,gas	699.97	J/mol×K	905.52	Joback Calculated Property
Cp,gas	714.49	J/mol×K	941.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,6-di(t-butyl)-4-hydroxy-4-methyl-2,5-cyclohexadiene-1-one.

Sources

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

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