Chemical Properties of Barbituric acid, 5,5-dipropyl- (CAS 2217-08-5)

InChI

InChI=1S/C10H16N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)

InChI Key

RCOUWKSZRXJXLA-UHFFFAOYSA-N

Formula

C10H16N2O3

SMILES

CCCC1(CCC)C(=O)NC(=O)NC1=O

Molecular Weight¹

212.25

CAS

2217-08-5

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dipropyl-
• 5,5-Dipropyl-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5,5-Dipropylbarbituric acid
• 5,5-dipropyl-1,3-diazinane-2,4,6-trione
• Dipropylbarbital
• Dipropylbarbituric acid
• Proponal
• Propylbarbital
• di-n-Propylbarbituric acid

• 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	0.6439		Relay (1.0) Calculated Property
ΔfG°	-140.07	kJ/mol	Joback Calculated Property
ΔfH°gas	-614.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.90	kJ/mol	Joback Calculated Property
ΔvapH°	86.61	kJ/mol	Relay (1.0) Calculated Property
IE	9.48	eV	Relay (1.0) Calculated Property
log10WS	[-2.53; -2.53]
log10WS	-2.53		Aq. Solubility Prediction
log10WS	-2.53		Rytting (2005)
logPoct/wat	0.939		Crippen Calculated Property
McVol	165.570	ml/mol	McGowan Calculated Property
Pc	3181.14	kPa	Joback Calculated Property
Inp	1650.00		NIST
Tboil	570.51	K	Relay (1.0) Calculated Property
Tc	818.58	K	Relay (1.0) Calculated Property
Tfus	456.05	K	Relay (1.0) Calculated Property
Vc	0.569	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[494.44; 587.91]	J/mol×K	[748.55; 1001.43]
Cp,gas	494.44	J/mol×K	748.55	Joback Calculated Property
Cp,gas	512.28	J/mol×K	790.70	Joback Calculated Property
Cp,gas	529.20	J/mol×K	832.84	Joback Calculated Property
Cp,gas	545.22	J/mol×K	874.99	Joback Calculated Property
Cp,gas	560.34	J/mol×K	917.14	Joback Calculated Property
Cp,gas	574.57	J/mol×K	959.29	Joback Calculated Property
Cp,gas	587.91	J/mol×K	1001.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to Barbituric acid, 5,5-dipropyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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