Chemical Properties of Benzo[b]thiophene, 2-(2-naphthalenyl)- (CAS 17164-77-1)

InChI

InChI=1S/C18H12S/c1-2-6-14-11-16(10-9-13(14)5-1)18-12-15-7-3-4-8-17(15)19-18/h1-12H

InChI Key

VXNMJAGOXHIGRF-UHFFFAOYSA-N

Formula

C18H12S

SMILES

c1ccc2cc(-c3cc4ccccc4s3)ccc2c1

Molecular Weight¹

260.35

CAS

17164-77-1

Other Names

• Benzo[b]thiophene, 2-(2-naphthyl)-
• 2-(2-Naphthyl)benzo[b]thiophene
• 2-(2-Naphthyl)-1-thiaindene
• 2-(2-Naphthyl)-1-benzothiophene
• 2-(2-Naphthalenyl)benzo[b]thiophene
• 2-(2'-naphthyl)-benzo[b]thiophene
• 2-(2-Naphthyl)benzothiophene

• 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	0.5097		Relay (1.0) Calculated Property
ΔfG°	375.90	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	347.23	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	119.73	kJ/mol	Relay (1.0) Calculated Property
IE	7.49	eV	Relay (1.0) Calculated Property
log10WS	-7.55		Relay (1.0) Calculated Property
logPoct/wat	5.721		Crippen Calculated Property
McVol	198.690	ml/mol	McGowan Calculated Property
Pc	2654.99	kPa	Relay (1.0-beta) Calculated Property
Inp	[425.50; 430.65]
Inp	430.65		NIST
Inp	428.11		NIST
Inp	425.50		NIST
Inp	430.65		NIST
Tboil	719.42	K	Relay (1.0) Calculated Property
Tc	1005.98	K	Relay (1.0) Calculated Property
Tfus	457.65	K	Relay (1.0) Calculated Property
Vc	0.751	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzo[b]thiophene, 2-(2-naphthalenyl)-.

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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