Chemical Properties of Probarbital (CAS 76-76-6)

InChI

InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

InChI Key

HHLXJTDUHFBYAU-UHFFFAOYSA-N

Formula

C9H14N2O3

SMILES

CCC1(C(C)C)C(=O)NC(=O)NC1=O

Molecular Weight¹

198.22

CAS

76-76-6

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylethyl)-
• 5-Ethyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5-Ethyl-5-isopropylbarbituric acid
• Barbituric acid, 5-ethyl-5-isopropyl-
• Ethylisopropylbarbituric acid
• Ipral
• Irenal
• Isopropyl ethyl barbituric acid
• NSC 120742
• Probarbitone
• Vasalgin

• 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	0.5722		Relay (1.0) Calculated Property
ΔfG°	-150.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-596.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.79	kJ/mol	Joback Calculated Property
ΔvapH°	86.66	kJ/mol	Relay (1.0) Calculated Property
IE	9.58	eV	Relay (1.0) Calculated Property
log10WS	[-2.21; -2.21]
log10WS	-2.21		Aq. Solubility Prediction
log10WS	-2.21		Estimated Solubility
logPoct/wat	0.405		Crippen Calculated Property
McVol	151.480	ml/mol	McGowan Calculated Property
Pc	3589.94	kPa	Joback Calculated Property
Inp	[1530.00; 1567.00]
Inp	1550.00		NIST
Inp	1530.00		NIST
Inp	1567.00		NIST
Tboil	542.96	K	Relay (1.0) Calculated Property
Tc	807.99	K	Relay (1.0) Calculated Property
Tfus	474.48	K	Aq. Solubility Prediction
Vc	0.505	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[441.01; 533.40]	J/mol×K	[725.23; 989.41]
Cp,gas	441.01	J/mol×K	725.23	Joback Calculated Property
Cp,gas	458.67	J/mol×K	769.26	Joback Calculated Property
Cp,gas	475.43	J/mol×K	813.29	Joback Calculated Property
Cp,gas	491.29	J/mol×K	857.32	Joback Calculated Property
Cp,gas	506.23	J/mol×K	901.35	Joback Calculated Property
Cp,gas	520.27	J/mol×K	945.38	Joback Calculated Property
Cp,gas	533.40	J/mol×K	989.41	Joback Calculated Property

Similar Compounds

Find more compounds similar to Probarbital.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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