Chemical Properties of 2,2,4-trimethyl-5-cinnamoyl-1,3-cyclopentanedione

InChI

InChI=1S/C17H18O3/c1-11-14(16(20)17(2,3)15(11)19)13(18)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+

InChI Key

CPBSLMYWDXZCCV-MDZDMXLPSA-N

Formula

C17H18O3

SMILES

CC1C(=O)C(C)(C)C(=O)C1C(=O)C=Cc1ccccc1

Molecular Weight¹

270.32

• 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	0.4927		Relay (1.0) Calculated Property
ΔfG°	-73.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-342.18	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.43	kJ/mol	Joback Calculated Property
ΔvapH°	86.41	kJ/mol	Relay (1.0) Calculated Property
IE	8.48	eV	Relay (1.0) Calculated Property
log10WS	-3.57		Relay (1.0) Calculated Property
logPoct/wat	2.699		Crippen Calculated Property
McVol	216.180	ml/mol	McGowan Calculated Property
Pc	2113.89	kPa	Joback Calculated Property
Inp	[2332.00; 2332.00]
Inp	2332.00		NIST
Inp	2332.00		NIST
Tboil	593.89	K	Relay (1.0) Calculated Property
Tc	853.30	K	Relay (1.0) Calculated Property
Tfus	423.23	K	Relay (1.0) Calculated Property
Vc	0.729	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[661.94; 764.68]	J/mol×K	[814.89; 1070.46]
Cp,gas	661.94	J/mol×K	814.89	Joback Calculated Property
Cp,gas	680.95	J/mol×K	857.49	Joback Calculated Property
Cp,gas	699.02	J/mol×K	900.08	Joback Calculated Property
Cp,gas	716.28	J/mol×K	942.68	Joback Calculated Property
Cp,gas	732.88	J/mol×K	985.27	Joback Calculated Property
Cp,gas	748.96	J/mol×K	1027.87	Joback Calculated Property
Cp,gas	764.68	J/mol×K	1070.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,2,4-trimethyl-5-cinnamoyl-1,3-cyclopentanedione.

Sources

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

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