Chemical Properties of 6-Phenylisoquinoline (CAS 70125-61-0)

InChI

InChI=1S/C15H11N/c1-2-4-12(5-3-1)13-6-7-15-11-16-9-8-14(15)10-13/h1-11H

InChI Key

CNTILWPLENFTMZ-UHFFFAOYSA-N

Formula

C15H11N

SMILES

c1ccc(-c2ccc3cnccc3c2)cc1

Molecular Weight¹

205.25

CAS

70125-61-0

Other Names

• Isoquinoline, 6-phenyl-

• 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).
• 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	0.4601		Relay (1.0) Calculated Property
ΔfG°	371.68	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	319.43	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	96.17	kJ/mol	Relay (1.0) Calculated Property
IE	8.02	eV	Relay (1.0) Calculated Property
log10WS	-4.22		Relay (1.0) Calculated Property
logPoct/wat	3.902		Crippen Calculated Property
McVol	165.210	ml/mol	McGowan Calculated Property
Pc	3675.56	kPa	Relay (1.0-beta) Calculated Property
Inp	[2029.80; 2029.80]
Inp	2029.80		NIST
Inp	2029.80		NIST
Tboil	652.75	K	Relay (1.0) Calculated Property
Tc	936.59	K	Relay (1.0) Calculated Property
Tfus	392.55	K	Relay (1.0) Calculated Property
Vc	0.617	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 6-Phenylisoquinoline.

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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