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_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°	-192.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-522.65	kJ/mol	Joback Calculated Property
ΔfusH°	24.67	kJ/mol	Joback Calculated Property
ΔvapH°	91.48	kJ/mol	Joback Calculated Property
log10WS	-3.82		Crippen Calculated Property
logPoct/wat	3.285		Crippen Calculated Property
McVol	245.930	ml/mol	McGowan Calculated Property
Pc	2131.49	kPa	Joback Calculated Property
Inp	[2440.00; 2440.00]
Inp	2440.00		NIST
Inp	2440.00		NIST
Tboil	971.13	K	Joback Calculated Property
Tc	1217.78	K	Joback Calculated Property
Tfus	649.16	K	Joback Calculated Property
Vc	0.924	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[810.49; 954.24]	J/mol×K	[971.13; 1217.78]
Cp,gas	810.49	J/mol×K	971.13	Joback Calculated Property
Cp,gas	831.83	J/mol×K	1012.24	Joback Calculated Property
Cp,gas	853.88	J/mol×K	1053.35	Joback Calculated Property
Cp,gas	876.90	J/mol×K	1094.46	Joback Calculated Property
Cp,gas	901.14	J/mol×K	1135.57	Joback Calculated Property
Cp,gas	926.84	J/mol×K	1176.67	Joback Calculated Property
Cp,gas	954.24	J/mol×K	1217.78	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

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

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