Chemical Properties of 9H-Pyrido[3,4-b]indole (CAS 244-63-3)

InChI

InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H

InChI Key

AIFRHYZBTHREPW-UHFFFAOYSA-N

Formula

C11H8N2

SMILES

c1ccc2c(c1)[nH]c1cnccc12

Molecular Weight¹

168.19

CAS

244-63-3

Other Names

• 2,9-Diazafluorene
• 9H-.beta.-carboline
• 9H-Beta-carboline
• Carbazoline
• Norharman
• Norharmane
• «beta»-Carboline
• «beta»-Carboline

• 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_fusH : Enthalpy of fusion 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).
• P_sub : Sublimation 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	0.4821		Relay (1.0) Calculated Property
ΔfG°	333.61	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	262.12	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	86.15	kJ/mol	Relay (1.0) Calculated Property
IE	7.99 ± 0.06	eV	NIST
log10WS	-3.73		Aq. Solubility Prediction
logPoct/wat	2.234		Crippen Calculated Property
McVol	127.430	ml/mol	McGowan Calculated Property
Pc	4987.48	kPa	Relay (1.0-beta) Calculated Property
Inp	[2005.00; 2009.00]
Inp	2009.00		NIST
Inp	2005.00		NIST
Inp	2005.00		NIST
Inp	2009.00		NIST
Tboil	645.18	K	Relay (1.0) Calculated Property
Tc	949.70	K	Relay (1.0) Calculated Property
Tfus	529.87	K	Relay (1.0) Calculated Property
Vc	0.487	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[25.50; 25.50]	kJ/mol	[471.50; 471.50]
ΔfusH	25.50	kJ/mol	471.50	NIST
ΔfusH	25.50	kJ/mol	471.50	NIST
Psub	[5.70e-06; 2.29e-04]	kPa	[352.80; 389.40]
Psub	5.70e-06	kPa	352.80	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	1.74e-05	kPa	363.80	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	2.56e-05	kPa	367.90	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	2.72e-05	kPa	368.10	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	3.37e-05	kPa	370.30	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	4.16e-05	kPa	371.40	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	4.16e-05	kPa	371.50	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	5.03e-05	kPa	374.10	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	5.45e-05	kPa	374.40	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	7.53e-05	kPa	378.20	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	1.03e-04	kPa	381.80	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	1.07e-04	kPa	382.00	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	1.08e-04	kPa	382.20	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	1.41e-04	kPa	385.40	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	1.55e-04	kPa	385.90	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	2.18e-04	kPa	389.20	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
Psub	2.29e-04	kPa	389.40	Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique

Similar Compounds

Find more compounds similar to 9H-Pyrido[3,4-b]indole.

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
• Vapor pressures and sublimation enthalpies of seven heteroatomic aromatic hydrocarbons measured using the Knudsen effusion technique
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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