Chemical Properties of 2-Methylbenzo[b]naphtho[2,1-d]thiophene

InChI

InChI=1S/C17H12S/c1-11-6-7-12-8-9-14-13-4-2-3-5-16(13)18-17(14)15(12)10-11/h2-10H,1H3

InChI Key

OROXKUAWRWGWNX-UHFFFAOYSA-N

Formula

C17H12S

SMILES

Cc1ccc2ccc3c4ccccc4sc3c2c1

Molecular Weight¹

248.34

Other Names

• 2-methylbenzo[b]naphtho[2,1-d]thiopene
• Benzo[b]naphtho[2,1]thiophene, 2-methyl

• 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	0.5265		Relay (1.0) Calculated Property
ΔfG°	329.03	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	253.84	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	106.67	kJ/mol	Relay (1.0) Calculated Property
IE	7.48	eV	Relay (1.0) Calculated Property
log10WS	-7.14		Relay (1.0) Calculated Property
logPoct/wat	5.516		Crippen Calculated Property
McVol	188.900	ml/mol	McGowan Calculated Property
Pc	2213.85	kPa	Relay (1.0-beta) Calculated Property
Inp	[405.62; 407.70]
Inp	407.60		NIST
Inp	407.70		NIST
Inp	405.62		NIST
Inp	407.60		NIST
Inp	405.62		NIST
Tboil	721.03	K	Relay (1.0) Calculated Property
Tc	986.87	K	Relay (1.0) Calculated Property
Tfus	411.72	K	Relay (1.0) Calculated Property
Vc	0.713	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-Methylbenzo[b]naphtho[2,1-d]thiophene.

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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