Chemical Properties of Quinazolin-4-one, 3-ethyl (CAS 3476-65-1)

InChI

InChI=1S/C10H10N2O/c1-2-12-7-11-9-6-4-3-5-8(9)10(12)13/h3-7H,2H2,1H3

InChI Key

BMFONNKQZRYQSO-UHFFFAOYSA-N

Formula

C10H10N2O

SMILES

CCn1cnc2ccccc2c1=O

Molecular Weight¹

174.20

CAS

3476-65-1

Other Names

• 4-Quinazolone, 3-ethyl

• 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	0.5187		Relay (1.0) Calculated Property
ΔfG°	192.32	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-27.25	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	83.54	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-1.90		Relay (1.0) Calculated Property
logPoct/wat	1.416		Crippen Calculated Property
McVol	134.370	ml/mol	McGowan Calculated Property
Pc	3564.74	kPa	Relay (1.0-beta) Calculated Property
Inp	[1664.00; 1664.00]
Inp	1664.00		NIST
Inp	1664.00		NIST
Inp	1664.00		NIST
Tboil	601.05	K	Relay (1.0) Calculated Property
Tc	845.60	K	Relay (1.0) Calculated Property
Tfus	363.06	K	Relay (1.0) Calculated Property
Vc	0.508	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Quinazolin-4-one, 3-ethyl.

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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