Chemical Properties of 5-Hydroxy-2,2,6,6-tetramethyl-4-propionylcyclohex-4-ene-1,3-dione (CAS 87552-01-0)

InChI

InChI=1S/C13H18O4/c1-6-7(14)8-9(15)12(2,3)11(17)13(4,5)10(8)16/h15H,6H2,1-5H3

InChI Key

KHGAQCGCKVOTAB-UHFFFAOYSA-N

Formula

C13H18O4

SMILES

CCC(=O)C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O

Molecular Weight¹

238.28

CAS

87552-01-0

• 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	0.6158		Relay (... Calculated Property
ΔfG°	-435.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-707.43	kJ/mol	Relay (... Calculated Property
ΔfusH°	14.89	kJ/mol	Joback Calculated Property
ΔvapH°	74.44	kJ/mol	Relay (... Calculated Property
IE	8.52	eV	Relay (... Calculated Property
log10WS	-2.52		Relay (... Calculated Property
logPoct/wat	1.982		Crippen Calculated Property
McVol	189.450	ml/mol	McGowan Calculated Property
Pc	2568.89	kPa	Joback Calculated Property
Inp	[1464.40; 1464.40]
Inp	1464.40		NIST
Inp	1464.40		NIST
Tboil	530.73	K	Relay (... Calculated Property
Tc	786.71	K	Relay (... Calculated Property
Tfus	376.97	K	Relay (... Calculated Property
Vc	0.667	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[578.51; 677.65]	J/mol×K	[803.01; 1027.18]
Cp,gas	578.51	J/mol×K	803.01	Joback Calculated Property
Cp,gas	594.68	J/mol×K	840.37	Joback Calculated Property
Cp,gas	610.80	J/mol×K	877.73	Joback Calculated Property
Cp,gas	627.02	J/mol×K	915.09	Joback Calculated Property
Cp,gas	643.47	J/mol×K	952.46	Joback Calculated Property
Cp,gas	660.30	J/mol×K	989.82	Joback Calculated Property
Cp,gas	677.65	J/mol×K	1027.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Hydroxy-2,2,6,6-tetramethyl-4-propionylcyclohex-4-ene-1,3-dione.

Sources

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

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