Chemical Properties of 4-Quinazolone, 3-butyl-2-methyl

InChI

InChI=1S/C13H16N2O/c1-3-4-9-15-10(2)14-12-8-6-5-7-11(12)13(15)16/h5-8H,3-4,9H2,1-2H3

InChI Key

WBYGSYVGRKQFJY-UHFFFAOYSA-N

Formula

C13H16N2O

SMILES

CCCCn1c(C)nc2ccccc2c1=O

Molecular Weight¹

216.28

• 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	0.6241		Relay (1.0) Calculated Property
ΔfG°	200.22	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-72.98	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	88.22	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-2.74		Relay (1.0) Calculated Property
logPoct/wat	2.505		Crippen Calculated Property
McVol	176.640	ml/mol	McGowan Calculated Property
Pc	2412.11	kPa	Relay (1.0-beta) Calculated Property
Inp	[1915.00; 1915.00]
Inp	1915.00		NIST
Inp	1915.00		NIST
Inp	1915.00		NIST
Tboil	619.89	K	Relay (1.0) Calculated Property
Tc	856.35	K	Relay (1.0) Calculated Property
Tfus	374.01	K	Relay (1.0) Calculated Property
Vc	0.662	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4-Quinazolone, 3-butyl-2-methyl.

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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