Chemical Properties of Quinazoline, 4-methyl- (CAS 700-46-9)

InChI

InChI=1S/C9H8N2/c1-7-8-4-2-3-5-9(8)11-6-10-7/h2-6H,1H3

InChI Key

JWEOEZZCZCCPJL-UHFFFAOYSA-N

Formula

C9H8N2

SMILES

Cc1ncnc2ccccc12

Molecular Weight¹

144.17

CAS

700-46-9

Other Names

• 4-Methylquinazoline

• 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	0.3943		Relay (1.0) Calculated Property
ΔfG°	294.73	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	186.31	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	61.90	kJ/mol	Relay (1.0) Calculated Property
IE	8.82	eV	Relay (1.0) Calculated Property
log10WS	-1.45		Relay (1.0) Calculated Property
logPoct/wat	1.938		Crippen Calculated Property
McVol	114.410	ml/mol	McGowan Calculated Property
Pc	5027.82	kPa	Relay (1.0-beta) Calculated Property
Inp	[1363.00; 1364.00]
Inp	1364.00		NIST
Inp	1363.00		NIST
Inp	1364.00		NIST
Tboil	526.50	K	Relay (1.0) Calculated Property
Tc	809.60	K	Relay (1.0) Calculated Property
Tfus	327.25	K	Relay (1.0) Calculated Property
Vc	0.425	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Quinazoline, 4-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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