Chemical Properties of 1,2,4-Cyclopentanetrione, 3,3-bis(3-methyl-2-butenyl)-5-(3-methyl-1-oxobutyl)- (CAS 468-62-2)

InChI

InChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,16H,9-11H2,1-6H3

InChI Key

SGJIYESRGDTFSD-UHFFFAOYSA-N

Formula

C20H28O4

SMILES

CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(C(=O)CC(C)C)C1=O

Molecular Weight¹

332.43

CAS

468-62-2

Other Names

• 1,2,4-Cyclopentanetrione, 5-isovaleryl-3,3-bis(3-methyl-2-butenyl)-
• Hulupone
• 1,3-Cyclopentanedione, 4-hydroxy-2,2-bis(3-methyl-2-butenyl)-5-(3-methyl-1-oxobutyl)-

• 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	0.5892		Relay (... Calculated Property
ΔfG°	-214.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-697.79	kJ/mol	Relay (... Calculated Property
ΔfusH°	30.65	kJ/mol	Joback Calculated Property
ΔvapH°	83.46	kJ/mol	Relay (... Calculated Property
IE	8.11	eV	Relay (... Calculated Property
log10WS	-4.69		Relay (... Calculated Property
logPoct/wat	3.638		Crippen Calculated Property
McVol	279.480	ml/mol	McGowan Calculated Property
Pc	1417.57	kPa	Joback Calculated Property
Inp	[2103.00; 2166.00]
Inp	2124.00		NIST
Inp	2103.00		NIST
Inp	2124.00		NIST
Inp	2166.00		NIST
Inp	2103.00		NIST
Tboil	605.31	K	Relay (... Calculated Property
Tc	832.49	K	Relay (... Calculated Property
Tfus	381.51	K	Relay (... Calculated Property
Vc	0.922	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[939.96; 1050.02]	J/mol×K	[932.82; 1168.49]
Cp,gas	939.96	J/mol×K	932.82	Joback Calculated Property
Cp,gas	959.96	J/mol×K	972.10	Joback Calculated Property
Cp,gas	979.16	J/mol×K	1011.38	Joback Calculated Property
Cp,gas	997.66	J/mol×K	1050.66	Joback Calculated Property
Cp,gas	1015.57	J/mol×K	1089.94	Joback Calculated Property
Cp,gas	1032.99	J/mol×K	1129.21	Joback Calculated Property
Cp,gas	1050.02	J/mol×K	1168.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,2,4-Cyclopentanetrione, 3,3-bis(3-methyl-2-butenyl)-5-(3-methyl-1-oxobutyl)-.

Sources

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

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