Chemical Properties of Benzo[f]quinoline (CAS 85-02-9)

InChI

InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H

InChI Key

HCAUQPZEWLULFJ-UHFFFAOYSA-N

Formula

C13H9N

SMILES

c1ccc2c(c1)ccc1ncccc12

Molecular Weight¹

179.22

CAS

85-02-9

Other Names

• 1-Azaphenanthrene
• 5,6-Benzo[f]quinoline
• 5,6-Benzoquinoline
• b-Naphthoquinoline
• «beta»-Naphthoquinoline
• «beta»-Naphthoquinoline

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (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_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	0.4476		Relay (1.0) Calculated Property
ΔcH°solid	-6552.50 ± 6.20	kJ/mol	NIST
ΔfG°	328.55	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	233.70 ± 7.40	kJ/mol	NIST
ΔsubH°	83.10 ± 6.20	kJ/mol	NIST
ΔvapH°	81.51	kJ/mol	Relay (1.0) Calculated Property
IE	[8.14; 8.40]	eV
IE	8.14	eV	NIST
IE	8.40 ± 0.10	eV	NIST
IE	8.14 ± 0.02	eV	NIST
log10WS	-3.36		Aq. Solubility Prediction
logPoct/wat	3.388		Crippen Calculated Property
McVol	141.330	ml/mol	McGowan Calculated Property
Pc	4092.09	kPa	Relay (1.0-beta) Calculated Property
Inp	[306.86; 1840.00]
Inp	1840.00		NIST
Inp	1800.00		NIST
Inp	1807.00		NIST
Inp	306.86		NIST
Inp	307.30		NIST
Inp	308.27		NIST
Inp	306.96		NIST
Inp	307.30		NIST
Inp	307.94		NIST
Inp	309.25		NIST
Inp	307.94		NIST
Inp	1840.00		NIST
Inp	307.94		NIST
Inp	306.86		NIST
Tboil	618.03	K	Relay (1.0) Calculated Property
Tc	912.15	K	Relay (1.0) Calculated Property
Tfus	[364.80; 367.00]	K
Tfus	367.00	K	NIST
Tfus	364.80 ± 2.00	K	NIST
Vc	0.542	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[485.50; 623.20]	K	[2.90; 96.10]
Tboilr	485.50 ± 2.50	K	2.90	NIST
Tboilr	623.20	K	96.10	NIST
Tboilr	623.00	K	96.10	NIST

Similar Compounds

Find more compounds similar to Benzo[f]quinoline.

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
• Aqueous Solubility Prediction 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.