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

InChI

InChI=1S/C11H14N2O/c14-11-8-4-3-5-9(8)12-10-6-1-2-7-13(10)11/h1-7H2

InChI Key

GMFURYYNPXBKGY-UHFFFAOYSA-N

Formula

C11H14N2O

SMILES

O=c1c2c(nc3n1CCCC3)CCC2

Molecular Weight¹

190.24

Other Names

• 2,3,5,6,7,8-Hexahydro-1H-4,8a-diaza-cyclopenta[b]naphthalen-9-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	0.6044		Relay (... Calculated Property
ΔfG°	138.96	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-93.52	kJ/mol	Relay (... Calculated Property
ΔvapH°	82.36	kJ/mol	Relay (... Calculated Property
IE	8.59	eV	Relay (... Calculated Property
log10WS	-1.38		Relay (... Calculated Property
logPoct/wat	1.068		Crippen Calculated Property
McVol	146.200	ml/mol	McGowan Calculated Property
Pc	3070.83	kPa	Relay (... Calculated Property ⚠️
Inp	[1961.00; 1961.00]
Inp	1961.00		NIST
Inp	1961.00		NIST
Inp	1961.00		NIST
Tboil	618.67	K	Relay (... Calculated Property
Tc	886.35	K	Relay (... Calculated Property
Tfus	477.82	K	Relay (... Calculated Property
Vc	0.575	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 3H-Pyrimidin-4-one, 2,3-tetramethyleno-5,6-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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