Chemical Properties of Isoquinoline, 2-oxide (CAS 1532-72-5)

InChI

InChI=1S/C9H7NO/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H

InChI Key

RZIAABRFQASVSW-UHFFFAOYSA-N

Formula

C9H7NO

SMILES

[O-][n+]1ccc2ccccc2c1

Molecular Weight¹

145.16

CAS

1532-72-5

Other Names

• Isoquinoline oxide
• Isoquinoline N-oxide
• isoquinolin-N-oxide

• 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_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_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	0.3981		Relay (1.0) Calculated Property
ΔfG°	288.94	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	224.36	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	75.31	kJ/mol	Relay (1.0) Calculated Property
IE	[7.90; 7.98]	eV
IE	7.90	eV	NIST
IE	7.98 ± 0.05	eV	NIST
log10WS	-1.59		Relay (1.0) Calculated Property
logPoct/wat	1.473		Crippen Calculated Property
McVol	110.300	ml/mol	McGowan Calculated Property
Pc	4625.06	kPa	Relay (1.0-beta) Calculated Property
Tboil	546.76	K	Relay (1.0) Calculated Property
Tc	822.01	K	Relay (1.0) Calculated Property
Tfus	437.47	K	Relay (1.0) Calculated Property
Vc	0.381	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isoquinoline, 2-oxide.

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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