Chemical Properties of 2,2,4,4-Tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione (CAS 567-75-9)

InChI

InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3

InChI Key

YDWYMAHAWHBPPT-UHFFFAOYSA-N

Formula

C15H22O4

SMILES

CC(C)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O

Molecular Weight¹

266.33

CAS

567-75-9

Other Names

• Leptospermone
• 1,3,5-Cyclohexanetrione, 2,2,4,4-tetramethyl-6-(3-methyl-1-oxobutyl)-
• 1,3,5-Cyclohexanetrione, 6-isovaleryl-2,2,4,4-tetramethyl-

• 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.
• 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°	-425.66	kJ/mol	Joback Calculated Property
ΔfH°gas	-839.77	kJ/mol	Joback Calculated Property
ΔfusH°	12.59	kJ/mol	Joback Calculated Property
ΔvapH°	65.59	kJ/mol	Joback Calculated Property
log10WS	-2.15		Crippen Calculated Property
logPoct/wat	1.991		Crippen Calculated Property
McVol	217.630	ml/mol	McGowan Calculated Property
Pc	1970.05	kPa	Joback Calculated Property
Inp	[1592.00; 1631.00]
Inp	1620.00		NIST
Inp	1631.00		NIST
Inp	1592.00		NIST
Inp	1596.00		NIST
Inp	1620.00		NIST
Tboil	810.18	K	Joback Calculated Property
Tc	1053.64	K	Joback Calculated Property
Tfus	545.10	K	Joback Calculated Property
Vc	0.824	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[696.91; 820.06]	J/mol×K	[810.18; 1053.64]
Cp,gas	696.91	J/mol×K	810.18	Joback Calculated Property
Cp,gas	718.10	J/mol×K	850.76	Joback Calculated Property
Cp,gas	738.83	J/mol×K	891.33	Joback Calculated Property
Cp,gas	759.24	J/mol×K	931.91	Joback Calculated Property
Cp,gas	779.49	J/mol×K	972.49	Joback Calculated Property
Cp,gas	799.71	J/mol×K	1013.07	Joback Calculated Property
Cp,gas	820.06	J/mol×K	1053.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,2,4,4-Tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione.

Sources

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

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