Chemical Properties of 4-Quinazolone, 3-butyl

InChI

InChI=1S/C12H14N2O/c1-2-3-8-14-9-13-11-7-5-4-6-10(11)12(14)15/h4-7,9H,2-3,8H2,1H3

InChI Key

ZZSCVVWJRCJHPA-UHFFFAOYSA-N

Formula

C12H14N2O

SMILES

CCCCn1cnc2ccccc2c1=O

Molecular Weight¹

202.25

• 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	0.6079		Relay (1.0) Calculated Property
ΔfG°	202.07	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-46.04	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	87.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.85	eV	Relay (1.0) Calculated Property
log10WS	-2.87		Relay (1.0) Calculated Property
logPoct/wat	2.197		Crippen Calculated Property
McVol	162.550	ml/mol	McGowan Calculated Property
Pc	2708.61	kPa	Relay (1.0-beta) Calculated Property
Inp	[1835.00; 1835.00]
Inp	1835.00		NIST
Inp	1835.00		NIST
Tboil	622.16	K	Relay (1.0) Calculated Property
Tc	855.89	K	Relay (1.0) Calculated Property
Tfus	338.39	K	Relay (1.0) Calculated Property
Vc	0.613	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4-Quinazolone, 3-butyl.

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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