Chemical Properties of 1,4-Cyclohexanedione, 2,2,6-trimethyl- (CAS 20547-99-3)

InChI

InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3

InChI Key

HVHHZSFNAYSPSA-UHFFFAOYSA-N

Formula

C9H14O2

SMILES

CC1CC(=O)CC(C)(C)C1=O

Molecular Weight¹

154.21

CAS

20547-99-3

Other Names

• 2,6,6-Trimethyl-1,4-cyclohexanedione
• 3,5,5-Trimethyl-1,4-cyclohexadione
• 3,5,5-Trimethyl-1,4-cyclohexanedione
• 2,2,6-Trimethyl-1,4-cyclohexanedione
• 2,2,6-Trimethylcyclohexane-1,4-dione
• 2,6,6-Trimethyl-1,4-cyclohexa-dione
• Cyclohexan-1,4-dione, 2,2,6-trimethyl
• Dihydrooxophorone
• 1,4-cyclohexanedione-2,6,6-trimethyl

• 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).
• 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
ΔfG°	-209.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-455.27	kJ/mol	Joback Calculated Property
ΔfusH°	4.69	kJ/mol	Joback Calculated Property
ΔvapH°	43.09	kJ/mol	Joback Calculated Property
log10WS	-1.56		Crippen Calculated Property
logPoct/wat	1.581		Crippen Calculated Property
McVol	129.950	ml/mol	McGowan Calculated Property
Pc	3103.64	kPa	Joback Calculated Property
Inp	[1168.50; 1208.00]
Inp	1183.00		NIST
Inp	1170.30		NIST
Inp	1168.50		NIST
Inp	1196.00		NIST
Inp	1208.00		NIST
Inp	1183.00		NIST
I	[1740.00; 1794.00]
I	1787.00		NIST
I	1782.00		NIST
I	1740.00		NIST
I	1740.00		NIST
I	1794.00		NIST
Tboil	556.08	K	Joback Calculated Property
Tc	798.51	K	Joback Calculated Property
Tfus	354.67	K	Joback Calculated Property
Vc	0.483	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[323.74; 418.61]	J/mol×K	[556.08; 798.51]
Cp,gas	323.74	J/mol×K	556.08	Joback Calculated Property
Cp,gas	341.55	J/mol×K	596.48	Joback Calculated Property
Cp,gas	358.48	J/mol×K	636.89	Joback Calculated Property
Cp,gas	374.59	J/mol×K	677.29	Joback Calculated Property
Cp,gas	389.95	J/mol×K	717.70	Joback Calculated Property
Cp,gas	404.60	J/mol×K	758.10	Joback Calculated Property
Cp,gas	418.61	J/mol×K	798.51	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Cyclohexanedione, 2,2,6-trimethyl-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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