Chemical Properties of 2,2,4,4-tetramethyl-6-(1-oxo-3-phenylprop-2-enyl)-cyclohexane-1,3,5-trione, enol form (champanone A)

InChI

InChI=1S/C19H20O4/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/h5-11,21H,1-4H3/b11-10+

InChI Key

PEHSOPDLJGYVAH-ZHACJKMWSA-N

Formula

C19H20O4

SMILES

CC1(C)C(=O)C(C(=O)C=Cc2ccccc2)=C(O)C(C)(C)C1=O

Molecular Weight¹

312.36

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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
ΔfH°gas	-487.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.67	kJ/mol	Joback Calculated Property
IE	8.13	eV	Relay (1.0) Calculated Property
logPoct/wat	3.285		Crippen Calculated Property
McVol	245.930	ml/mol	McGowan Calculated Property
Inp	[2440.00; 2440.00]
Inp	2440.00		NIST
Inp	2440.00		NIST
Tboil	621.81	K	Relay (1.0) Calculated Property
Tfus	389.69	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[810.59; 954.41]	J/mol×K	[971.33; 1218.03]
Cp,gas	810.59	J/mol×K	971.33	Joback Calculated Property
Cp,gas	831.94	J/mol×K	1012.45	Joback Calculated Property
Cp,gas	854.00	J/mol×K	1053.56	Joback Calculated Property
Cp,gas	877.03	J/mol×K	1094.68	Joback Calculated Property
Cp,gas	901.28	J/mol×K	1135.80	Joback Calculated Property
Cp,gas	926.99	J/mol×K	1176.92	Joback Calculated Property
Cp,gas	954.41	J/mol×K	1218.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,2,4,4-tetramethyl-6-(1-oxo-3-phenylprop-2-enyl)-cyclohexane-1,3,5-trione, enol form (champanone A).

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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