Chemical Properties of 3H-Pyrimidin-4-one, 2,3:5,6-bis-trimethyleno

InChI

InChI=1S/C10H12N2O/c13-10-7-3-1-4-8(7)11-9-5-2-6-12(9)10/h1-6H2

InChI Key

BRFWYALXFLAMPV-UHFFFAOYSA-N

Formula

C10H12N2O

SMILES

O=c1c2c(nc3n1CCC3)CCC2

Molecular Weight¹

176.22

Other Names

• 1,2,3,5,6,7-Hexahydro-3a,8-diaza-s-indacen-4-one

• 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	0.5969		Relay (... Calculated Property
ΔfG°	129.83	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-63.96	kJ/mol	Relay (... Calculated Property
ΔvapH°	79.69	kJ/mol	Relay (... Calculated Property
IE	8.66	eV	Relay (... Calculated Property
log10WS	-1.13		Relay (... Calculated Property
logPoct/wat	0.678		Crippen Calculated Property
McVol	132.110	ml/mol	McGowan Calculated Property
Pc	3330.30	kPa	Relay (... Calculated Property ⚠️
Inp	[1870.00; 1870.00]
Inp	1870.00		NIST
Inp	1870.00		NIST
Inp	1870.00		NIST
Tboil	605.42	K	Relay (... Calculated Property
Tc	873.74	K	Relay (... Calculated Property
Tfus	472.44	K	Relay (... Calculated Property
Vc	0.533	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 3H-Pyrimidin-4-one, 2,3:5,6-bis-trimethyleno.

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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