Chemical Properties of 7,8,9,10-Tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

InChI

InChI=1S/C13H14N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h3-4,6-7H,1-2,5,8-9H2

InChI Key

HTLIIBRHXAULMB-UHFFFAOYSA-N

Formula

C13H14N2O

SMILES

O=c1c2ccccc2nc2n1CCCCC2

Molecular Weight¹

214.26

Other Names

• 3H-Quinazolin-4-one, 2,3-pentamethyleno

• 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	0.5768		Relay (1.0) Calculated Property
ΔfG°	214.08	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-12.78	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	90.74	kJ/mol	Relay (1.0) Calculated Property
IE	8.54	eV	Relay (1.0) Calculated Property
log10WS	-2.52		Relay (1.0) Calculated Property
logPoct/wat	2.123		Crippen Calculated Property
McVol	165.780	ml/mol	McGowan Calculated Property
Pc	2996.49	kPa	Relay (1.0-beta) Calculated Property
Inp	[2101.00; 2101.00]
Inp	2101.00		NIST
Inp	2101.00		NIST
Inp	2101.00		NIST
Inp	2101.00		NIST
Tboil	654.25	K	Relay (1.0) Calculated Property
Tc	931.68	K	Relay (1.0) Calculated Property
Tfus	446.65	K	Relay (1.0) Calculated Property
Vc	0.615	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 7,8,9,10-Tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

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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