Chemical Properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-diethyl-5-(1-methylbutyl)-5-(2-propenyl)- (CAS 54833-76-0)

InChI

InChI=1S/C16H26N2O3/c1-6-10-12(5)16(11-7-2)13(19)17(8-3)15(21)18(9-4)14(16)20/h7,12H,2,6,8-11H2,1,3-5H3

InChI Key

OMTILYIUEFSYGL-UHFFFAOYSA-N

Formula

C16H26N2O3

SMILES

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

Molecular Weight¹

294.39

CAS

54833-76-0

Other Names

• Diethylsecobarbital
• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-diethyl-5-(1-methylbutyl)-5-
• 1,3-Diethyl derivative of secobarbital
• Secobarbital, 1,3-diethyl
• Secobarbital ethylated
• Secobarbital 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	0.6531		Relay (1.0) Calculated Property
ΔfG°	-72.09	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-556.69	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	82.00	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-2.95		Relay (1.0) Calculated Property
logPoct/wat	2.816		Crippen Calculated Property
McVol	245.810	ml/mol	McGowan Calculated Property
Pc	1442.10	kPa	Relay (1.0-beta) Calculated Property
Inp	[1761.00; 1790.00]
Inp	1761.00		NIST
Inp	1771.00		NIST
Inp	1775.00		NIST
Inp	1790.00		NIST
Tboil	602.57	K	Relay (1.0) Calculated Property
Tc	830.70	K	Relay (1.0) Calculated Property
Tfus	308.57	K	Relay (1.0) Calculated Property
Vc	0.838	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-diethyl-5-(1-methylbutyl)-5-(2-propenyl)-.

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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