Chemical Properties of Cinnoline (CAS 253-66-7)

InChI

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

InChI Key

WCZVZNOTHYJIEI-UHFFFAOYSA-N

Formula

C8H6N2

SMILES

c1ccc2nnccc2c1

Molecular Weight¹

130.15

CAS

253-66-7

Other Names

• Benzo[c]pyridazine
• «alpha»-Phenodiazine
• 1,2-Benzodiazine
• 1,2-Diazanaphthalene

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• EA : Electron affinity (eV).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.3911		Relay (1.0) Calculated Property
PAff	936.30	kJ/mol	NIST
BasG	904.40	kJ/mol	NIST
EA	0.72 ± 0.10	eV	NIST
ΔfG°	310.87	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	326.15	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	70.84	kJ/mol	Relay (1.0) Calculated Property
IE	[8.51; 8.95]	eV
IE	8.51	eV	NIST
IE	8.95 ± 0.01	eV	NIST
IE	8.90	eV	NIST
IE	8.80	eV	NIST
log10WS	-1.12		Relay (1.0) Calculated Property
logPoct/wat	1.630		Crippen Calculated Property
McVol	100.320	ml/mol	McGowan Calculated Property
Pc	5607.76	kPa	Relay (1.0-beta) Calculated Property
Tboil	545.23	K	Relay (1.0) Calculated Property
Tc	799.21	K	Relay (1.0) Calculated Property
Tfus	307.10	K	Relay (1.0) Calculated Property
Vc	0.387	m3/kmol	Relay (1.0) Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Cinnoline.

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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