Chemical Properties of 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-cyclohexen-1-yl)-1,3,5-trimethyl- (CAS 726-79-4)

InChI

InChI=1S/C13H18N2O3/c1-13(9-7-5-4-6-8-9)10(16)14(2)12(18)15(3)11(13)17/h7H,4-6,8H2,1-3H3

InChI Key

PCTJGZPAPPNSKM-UHFFFAOYSA-N

Formula

C13H18N2O3

SMILES

CN1C(=O)N(C)C(=O)C(C)(C2=CCCCC2)C1=O

Molecular Weight¹

250.29

CAS

726-79-4

Other Names

• Barbituric acid, 5-(1-cyclohexen-1-yl)-1,3,5-trimethyl-
• 3-Methyl derivative of Hexobarbital
• Hexobarbital Me
• Hexobarbital permethylated

• 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	0.5143		Relay (1.0) Calculated Property
ΔfG°	-46.52	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-516.12	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	79.94	kJ/mol	Relay (1.0) Calculated Property
IE	8.71	eV	Relay (1.0) Calculated Property
log10WS	-2.63		Relay (1.0) Calculated Property
logPoct/wat	1.543		Crippen Calculated Property
McVol	192.680	ml/mol	McGowan Calculated Property
Pc	2089.41	kPa	Relay (1.0-beta) Calculated Property
Inp	[1795.00; 1833.00]
Inp	1833.00		NIST
Inp	1795.00		NIST
Inp	1795.00		NIST
Tboil	576.67	K	Relay (1.0) Calculated Property
Tc	855.48	K	Relay (1.0) Calculated Property
Tfus	372.19	K	Relay (1.0) Calculated Property
Vc	0.691	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(1-cyclohexen-1-yl)-1,3,5-trimethyl-.

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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