Chemical Properties of 2,2,4,4-Tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione (CAS 50861-53-5)

InChI

InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,14H,10-11H2,1-4H3

InChI Key

HDCYLHJYUHYIQL-UHFFFAOYSA-N

Formula

C19H22O4

SMILES

CC1(C)C(=O)C(C(=O)CCc2ccccc2)C(=O)C(C)(C)C1=O

Molecular Weight¹

314.38

CAS

50861-53-5

Other Names

• 1,3,5-Cyclohexanetrione, 2,2,4,4-tetramethyl-6-(1-oxo-3-phenylpropyl)-
• Champanone E
• Grandiflorone
• 2,2,4,4-tetramethyl-6-(3'-phenylpropionyl)cyclohexane-1,3,5-trione, isomer 1 (champanone E)

• 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	0.5852		Relay (... Calculated Property
ΔfG°	-277.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-561.13	kJ/mol	Relay (... Calculated Property
ΔfusH°	20.52	kJ/mol	Joback Calculated Property
ΔvapH°	88.93	kJ/mol	Relay (... Calculated Property
IE	8.46	eV	Relay (... Calculated Property
log10WS	-3.91		Relay (... Calculated Property
logPoct/wat	2.578		Crippen Calculated Property
McVol	250.230	ml/mol	McGowan Calculated Property
Pc	1867.55	kPa	Joback Calculated Property
Inp	[2470.00; 2486.00]
Inp	2470.00		NIST
Inp	2486.00		NIST
Tboil	615.70	K	Relay (... Calculated Property
Tc	876.57	K	Relay (... Calculated Property
Tfus	386.02	K	Relay (... Calculated Property
Vc	0.850	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[843.08; 982.48]	J/mol×K	[928.82; 1189.26]
Cp,gas	843.08	J/mol×K	928.82	Joback Calculated Property
Cp,gas	865.95	J/mol×K	972.23	Joback Calculated Property
Cp,gas	888.67	J/mol×K	1015.63	Joback Calculated Property
Cp,gas	911.47	J/mol×K	1059.04	Joback Calculated Property
Cp,gas	934.56	J/mol×K	1102.44	Joback Calculated Property
Cp,gas	958.16	J/mol×K	1145.85	Joback Calculated Property
Cp,gas	982.48	J/mol×K	1189.26	Joback Calculated Property

Similar Compounds

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

Sources

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

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