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)

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	20.52	kJ/mol	Joback Calculated Property
IE	8.46	eV	Relay (1.0) Calculated Property
log10WS	-3.91		Relay (1.0) 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
Inp	2470.00		NIST
Tboil	615.70	K	Relay (1.0) Calculated Property
Tfus	377.67	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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