Chemical Properties of Benzo[b]naphtho[2,1-d]thiophene, 1-methyl (CAS 4567-41-3)

InChI

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

InChI Key

WRJGYDAQUXWJRB-UHFFFAOYSA-N

Formula

C17H12S

SMILES

Cc1cccc2ccc3c4ccccc4sc3c12

Molecular Weight¹

248.34

CAS

4567-41-3

Other Names

• Benzo[b]naphtho[2,1]thiophene, 1-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	0.5197		Relay (1.0) Calculated Property
ΔfG°	336.78	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	272.18	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	107.60	kJ/mol	Relay (1.0) Calculated Property
IE	7.45	eV	Relay (1.0) Calculated Property
log10WS	-6.96		Relay (1.0) Calculated Property
logPoct/wat	5.516		Crippen Calculated Property
McVol	188.900	ml/mol	McGowan Calculated Property
Pc	2239.33	kPa	Relay (1.0-beta) Calculated Property
Inp	[412.97; 414.62]
Inp	412.97		NIST
Inp	414.62		NIST
Inp	413.97		NIST
Inp	413.97		NIST
Inp	412.97		NIST
Tboil	711.67	K	Relay (1.0) Calculated Property
Tc	991.49	K	Relay (1.0) Calculated Property
Tfus	380.21	K	Relay (1.0) Calculated Property
Vc	0.709	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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

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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