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

InChI

InChI=1S/C13H18N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h1-9H2

InChI Key

QFNBTCDQRILBND-UHFFFAOYSA-N

Formula

C13H18N2O

SMILES

O=c1c2c(nc3n1CCCCC3)CCCC2

Molecular Weight¹

218.29

Other Names

• 1,3,4,6,7,8,9,10-Octahydro-2H-azepino[2,1-b]quinazolin-12-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	0.6112		Relay (... Calculated Property
ΔfG°	159.36	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-135.46	kJ/mol	Relay (... Calculated Property
ΔvapH°	88.27	kJ/mol	Relay (... Calculated Property
IE	8.52	eV	Relay (... Calculated Property
log10WS	-2.11		Relay (... Calculated Property
logPoct/wat	1.849		Crippen Calculated Property
McVol	174.380	ml/mol	McGowan Calculated Property
Pc	2597.66	kPa	Relay (... Calculated Property ⚠️
Inp	[2102.00; 2102.00]
Inp	2102.00		NIST
Inp	2102.00		NIST
Inp	2102.00		NIST
Tboil	641.68	K	Relay (... Calculated Property
Tc	911.10	K	Relay (... Calculated Property
Tfus	480.14	K	Relay (... Calculated Property
Vc	0.661	m3/kmol	Relay (... Calculated Property

Similar Compounds

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

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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