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=C/c1ccccc1

Molecular Weight¹

270.33

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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	-340.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.43	kJ/mol	Joback Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-3.82		Relay (1.0) Calculated Property
logPoct/wat	2.699		Crippen Calculated Property
McVol	216.180	ml/mol	McGowan Calculated Property
Inp	[2332.00; 2332.00]
Inp	2332.00		NIST
Inp	2332.00		NIST
Tboil	600.12	K	Relay (1.0) Calculated Property
Tfus	423.81	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 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	[662.04; 764.77]	J/mol×K	[815.09; 1070.72]
Cp,gas	662.04	J/mol×K	815.09	Joback Calculated Property
Cp,gas	681.04	J/mol×K	857.70	Joback Calculated Property
Cp,gas	699.11	J/mol×K	900.30	Joback Calculated Property
Cp,gas	716.37	J/mol×K	942.91	Joback Calculated Property
Cp,gas	732.97	J/mol×K	985.51	Joback Calculated Property
Cp,gas	749.06	J/mol×K	1028.12	Joback Calculated Property
Cp,gas	764.77	J/mol×K	1070.72	Joback Calculated Property

Similar Compounds

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

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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