Chemical Properties of Quinazoline (CAS 253-82-7)

InChI

InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H

InChI Key

JWVCLYRUEFBMGU-UHFFFAOYSA-N

Formula

C8H6N2

SMILES

c1ccc2ncncc2c1

Molecular Weight¹

130.15

CAS

253-82-7

Other Names

• 1,3-Diazanaphthalene
• 1,3-benzodiazine
• 4.5-Benzopyrimidine
• Benzo(e)pyrimidine
• Phenmiazine

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• EA : Electron affinity (eV).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	[-4185.80; -4172.00]	kJ/mol
ΔcH°solid	-4172.00 ± 2.10	kJ/mol	NIST
ΔcH°solid	-4185.80 ± 8.10	kJ/mol	NIST
EA	0.58 ± 0.10	eV	NIST
ΔfH°gas	[243.10; 258.60]	kJ/mol
ΔfH°gas	243.10 ± 2.70	kJ/mol	NIST
ΔfH°gas	258.60 ± 8.80	kJ/mol	NIST
ΔfH°solid	[166.50; 180.30]	kJ/mol
ΔfH°solid	166.50 ± 2.30	kJ/mol	NIST
ΔfH°solid	180.30 ± 8.80	kJ/mol	NIST
ΔsubH°	[76.60; 78.30]	kJ/mol
ΔsubH°	77.60 ± 0.50	kJ/mol	NIST
ΔsubH°	76.60 ± 1.40	kJ/mol	NIST
ΔsubH°	76.60	kJ/mol	NIST
ΔsubH°	76.60 ± 1.40	kJ/mol	NIST
ΔsubH°	78.29 ± 0.54	kJ/mol	NIST
ΔsubH°	78.30	kJ/mol	NIST
ΔvapH°	58.90 ± 2.00	kJ/mol	NIST
IE	[9.00; 9.08]	eV
IE	9.03 ± 0.03	eV	NIST
IE	9.00 ± 0.02	eV	NIST
IE	9.02	eV	NIST
IE	9.08	eV	NIST
log10WS	-2.81		Crippen Calculated Property
logPoct/wat	1.630		Crippen Calculated Property
McVol	100.320	ml/mol	McGowan Calculated Property
Inp	[1201.00; 1239.00]
Inp	1239.00		NIST
Inp	1201.00		NIST
Inp	1201.00		NIST
Inp	1239.00		NIST
Tboil	516.20	K	NIST
Tfus	321.00 ± 0.10	K	NIST

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[16.95; 16.95]	kJ/mol	[320.90; 320.90]
ΔfusH	16.95	kJ/mol	320.90	NIST
ΔfusH	16.95	kJ/mol	320.90	NIST
ΔsubH	77.59	kJ/mol	298.15	NIST
ΔvapH	[58.90; 59.60]	kJ/mol	[298.00; 298.00]
ΔvapH	58.90	kJ/mol	298.00	Hypothe...
ΔvapH	59.60	kJ/mol	298.00	Study o...

Similar Compounds

Find more compounds similar to Quinazoline.

Sources

• Crippen Method
• Crippen Method
• Hypothetical Thermodynamic Properties. Subcooled Vaporization Enthalpies and Vapor Pressures of Polyaromatic Heterocycles and Related Compounds
• Study of the Anomalous Thermochemical Behavior of 1,2-Diazines by Correlation-Gas Chromatography
• McGowan Method
• NIST Webbook

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