Chemical Properties of 1,2,4-Cyclopentanetrione, 3-butyl- (CAS 46005-09-8)

InChI

InChI=1S/C9H12O3/c1-2-3-4-6-7(10)5-8(11)9(6)12/h6H,2-5H2,1H3

InChI Key

HMFXLRRRGHKBCH-UHFFFAOYSA-N

Formula

C9H12O3

SMILES

CCCCC1C(=O)CC(=O)C1=O

Molecular Weight¹

168.19

CAS

46005-09-8

Other Names

• 3-Butyl-1,2,4-cyclopentanetrione

• 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	0.5102		Relay (... Calculated Property
ΔfG°	-306.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-461.43	kJ/mol	Relay (... Calculated Property
ΔfusH°	11.53	kJ/mol	Joback Calculated Property
ΔvapH°	63.45	kJ/mol	Relay (... Calculated Property
IE	9.55	eV	Relay (... Calculated Property
log10WS	-1.69		Relay (... Calculated Property
logPoct/wat	0.904		Crippen Calculated Property
McVol	131.520	ml/mol	McGowan Calculated Property
Pc	3096.73	kPa	Joback Calculated Property
Inp	[1486.00; 1486.00]
Inp	1486.00		NIST
Inp	1486.00		NIST
Tboil	518.60	K	Relay (... Calculated Property
Tc	739.52	K	Relay (... Calculated Property
Tfus	369.91	K	Relay (... Calculated Property
Vc	0.458	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[351.14; 434.77]	J/mol×K	[624.06; 861.71]
Cp,gas	351.14	J/mol×K	624.06	Joback Calculated Property
Cp,gas	367.42	J/mol×K	663.67	Joback Calculated Property
Cp,gas	382.87	J/mol×K	703.28	Joback Calculated Property
Cp,gas	397.40	J/mol×K	742.89	Joback Calculated Property
Cp,gas	410.95	J/mol×K	782.50	Joback Calculated Property
Cp,gas	423.43	J/mol×K	822.11	Joback Calculated Property
Cp,gas	434.77	J/mol×K	861.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,2,4-Cyclopentanetrione, 3-butyl-.

Sources

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

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