Chemical Properties of Benzo[c]cinnoline (CAS 230-17-1)

InChI

InChI=1S/C12H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13-11/h1-8H

InChI Key

SWJXWSAKHXBQSY-UHFFFAOYSA-N

Formula

C12H8N2

SMILES

c1ccc2c(c1)nnc1ccccc12

Molecular Weight¹

180.21

CAS

230-17-1

Other Names

• 9,10-Diazaphenanthrene
• Diphenylenazone
• Phenazone
• Phenazone (three-ring system)
• 2,2'-Azobiphenyl
• 3,4-Benzocinnoline
• 5,6-Phenanthroline
• o-Diphenyleneazine
• 5,6-Diazaphenanthrene
• NSC 86935

• ω : Acentric Factor.
• 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).
• 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	0.4852		Relay (1.0) Calculated Property
ΔcH°solid	[-6160.50; -6144.80]	kJ/mol
ΔcH°solid	-6144.80 ± 3.80	kJ/mol	NIST
ΔcH°solid	-6160.50 ± 1.70	kJ/mol	NIST
EA	0.92 ± 0.10	eV	NIST
ΔfH°gas	[376.00; 391.70]	kJ/mol
ΔfH°gas	376.00 ± 4.90	kJ/mol	NIST
ΔfH°gas	391.70	kJ/mol	NIST
ΔfH°solid	[279.40; 295.10]	kJ/mol
ΔfH°solid	279.40 ± 4.00	kJ/mol	NIST
ΔfH°solid	295.10	kJ/mol	NIST
ΔsubH°	[96.55; 101.68]	kJ/mol
ΔsubH°	96.55 ± 0.90	kJ/mol	NIST
ΔsubH°	96.60	kJ/mol	NIST
ΔsubH°	101.68 ± 0.18	kJ/mol	NIST
ΔvapH°	86.05	kJ/mol	Relay (1.0) Calculated Property
IE	[7.90; 8.69]	eV
IE	7.90	eV	NIST
IE	8.69 ± 0.02	eV	NIST
log10WS	-3.45		Relay (1.0) Calculated Property
logPoct/wat	2.783		Crippen Calculated Property
McVol	137.220	ml/mol	McGowan Calculated Property
Pc	4682.05	kPa	Relay (1.0-beta) Calculated Property
Inp	[322.07; 1933.00]
Inp	1933.00		NIST
Inp	322.07		NIST
Tboil	622.24	K	Relay (1.0) Calculated Property
Tc	912.52	K	Relay (1.0) Calculated Property
Tfus	386.09	K	Relay (1.0) Calculated Property
Vc	0.529	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[20.90; 20.92]	kJ/mol	[429.00; 432.20]
ΔfusH	20.90	kJ/mol	429.00	NIST
ΔfusH	20.92	kJ/mol	432.20	NIST
ΔfusH	20.92	kJ/mol	432.20	NIST
ΔsubH	101.70 ± 0.20	kJ/mol	340.00	NIST

Similar Compounds

Find more compounds similar to Benzo[c]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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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