Chemical Properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3,5-triethyl-5-phenyl- (CAS 38024-60-1)

InChI

InChI=1S/C16H20N2O3/c1-4-16(12-10-8-7-9-11-12)13(19)17(5-2)15(21)18(6-3)14(16)20/h7-11H,4-6H2,1-3H3

InChI Key

UGVJFCFVDRFHFP-UHFFFAOYSA-N

Formula

C16H20N2O3

SMILES

CCN1C(=O)N(CC)C(=O)C(CC)(c2ccccc2)C1=O

Molecular Weight¹

288.34

CAS

38024-60-1

Other Names

• Diethylphenobarbital
• N,N'-Diethylphenobarbital
• 1,3-Diethylphenobarbital
• 1,3-Diethyl derivative of phenobarbitol
• 1,4-Diethylphenobarbital
• Phenobarbital, 1,3-diethyl
• Phenobarbital ethylated
• Phenobarbital perethylated

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.6492		Relay (1.0) Calculated Property
ΔfG°	-51.35	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-445.14	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	88.07	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-3.01		Relay (1.0) Calculated Property
logPoct/wat	2.165		Crippen Calculated Property
McVol	226.350	ml/mol	McGowan Calculated Property
Pc	1585.34	kPa	Relay (1.0-beta) Calculated Property
Inp	[1927.00; 1934.00]
Inp	1927.00		NIST
Inp	1932.00		NIST
Inp	1932.00		NIST
Inp	1934.00		NIST
Inp	1927.00		NIST
Tboil	617.93	K	Relay (1.0) Calculated Property
Tc	892.85	K	Relay (1.0) Calculated Property
Tfus	390.20	K	Relay (1.0) Calculated Property
Vc	0.806	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3,5-triethyl-5-phenyl-.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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