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_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
ΔfH°gas	319.43	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	95.21	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	3661.74	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	936.93	K	Relay (1.0) Calculated Property
Tfus	391.27	K	Relay (1.0) Calculated Property
Vc	0.615	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.

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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