Chemical Properties of 6-Isobutyryl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione (CAS 22595-45-5)

InChI

InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8H,1-6H3

InChI Key

ZEOCEPNBYPGWGS-UHFFFAOYSA-N

Formula

C14H20O4

SMILES

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

Molecular Weight¹

252.31

CAS

22595-45-5

Other Names

• 1,3,5-Cyclohexanetrione, 2,2,4,4-tetramethyl-6-(2-methyl-1-oxopropyl)-
• Flaveson
• Flavesone

• 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	0.4780		Relay (... Calculated Property
ΔfG°	-434.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-709.40	kJ/mol	Relay (... Calculated Property
ΔfusH°	10.00	kJ/mol	Joback Calculated Property
ΔvapH°	66.70	kJ/mol	Relay (... Calculated Property
IE	8.63	eV	Relay (... Calculated Property
log10WS	-2.83		Relay (... Calculated Property
logPoct/wat	1.601		Crippen Calculated Property
McVol	203.540	ml/mol	McGowan Calculated Property
Pc	2149.31	kPa	Joback Calculated Property
Inp	[1546.00; 1546.00]
Inp	1546.00		NIST
Inp	1546.00		NIST
Tboil	534.33	K	Relay (... Calculated Property
Tc	758.22	K	Relay (... Calculated Property
Tfus	396.83	K	Relay (... Calculated Property
Vc	0.690	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[638.72; 758.59]	J/mol×K	[787.30; 1035.51]
Cp,gas	638.72	J/mol×K	787.30	Joback Calculated Property
Cp,gas	659.40	J/mol×K	828.67	Joback Calculated Property
Cp,gas	679.59	J/mol×K	870.04	Joback Calculated Property
Cp,gas	699.46	J/mol×K	911.40	Joback Calculated Property
Cp,gas	719.15	J/mol×K	952.77	Joback Calculated Property
Cp,gas	738.81	J/mol×K	994.14	Joback Calculated Property
Cp,gas	758.59	J/mol×K	1035.51	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Isobutyryl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione.

Sources

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

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