Chemical Properties of 3,5-Dimethyl-5-(3-oxocyclohex-1-enyl)-hexahydropyrimidin-2,4,6-trione (CAS 427-30-5)

InChI

InChI=1S/C12H14N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6H,3-5H2,1-2H3,(H,13,16,18)

InChI Key

JLDHHLBFGIBRGN-UHFFFAOYSA-N

Formula

C12H14N2O4

SMILES

CN1C(=O)NC(=O)C(C)(C2=CC(=O)CCC2)C1=O

Molecular Weight¹

250.25

CAS

427-30-5

Other Names

• 3'-Ketohexobarbital
• 3'-Oxohexobarbital
• Hexobarbital M (oxo)

• 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	0.5865		Relay (1.0) Calculated Property
ΔfG°	-249.25	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-653.57	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	89.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.99	eV	Relay (1.0) Calculated Property
log10WS	-2.15		Relay (1.0) Calculated Property
logPoct/wat	0.380		Crippen Calculated Property
McVol	180.160	ml/mol	McGowan Calculated Property
Pc	2484.98	kPa	Relay (1.0-beta) Calculated Property
Inp	[2055.00; 2055.00]
Inp	2055.00		NIST
Inp	2055.00		NIST
Tboil	597.99	K	Relay (1.0) Calculated Property
Tc	910.23	K	Relay (1.0) Calculated Property
Tfus	458.53	K	Relay (1.0) Calculated Property
Vc	0.630	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3,5-Dimethyl-5-(3-oxocyclohex-1-enyl)-hexahydropyrimidin-2,4,6-trione.

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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