Chemical Properties of Isoquinoline, 1-(phenylmethyl)-

InChI

InChI=1S/C16H13N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-11H,12H2

InChI Key

IZTUINVRJSCOIR-UHFFFAOYSA-N

Formula

C16H13N

SMILES

c1ccc(Cc2nccc3ccccc23)cc1

Molecular Weight¹

219.29

Other Names

• Isoquinoline, 1-benzyl-
• 1-Benzylisoquinoline

• 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).
• 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

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.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[418.00; 485.20]	K	[0.10; 1.50]
Tboilr	418.00 ± 5.00	K	0.10	NIST
Tboilr	485.20	K	1.50	NIST
Tboilr	485.00 ± 1.00	K	1.50	NIST

Similar Compounds

Find more compounds similar to Isoquinoline, 1-(phenylmethyl)-.

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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