Chemical Properties of 11-Methylbenzo[b]naphtho[1,2-d]thiophene (CAS 84258-84-4)

InChI

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

InChI Key

ZDMWKUISVKVZNB-UHFFFAOYSA-N

Formula

C17H12S

SMILES

Cc1cccc2sc3ccc4ccccc4c3c12

Molecular Weight¹

248.34

CAS

84258-84-4

Other Names

• Benzo[b]naphtho[1,2-d]thiophene, 11-methyl
• Benzo[b]naphtho[1,2]thiophene, 11-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	0.5170		Relay (1.0) Calculated Property
ΔfG°	337.53	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	284.19	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	105.63	kJ/mol	Relay (1.0) Calculated Property
IE	7.37	eV	Relay (1.0) Calculated Property
log10WS	-6.99		Relay (1.0) Calculated Property
logPoct/wat	5.516		Crippen Calculated Property
McVol	188.900	ml/mol	McGowan Calculated Property
Pc	2271.54	kPa	Relay (1.0-beta) Calculated Property
Inp	[402.67; 404.15]
Inp	403.10		NIST
Inp	404.15		NIST
Inp	402.67		NIST
Tboil	705.75	K	Relay (1.0) Calculated Property
Tc	988.87	K	Relay (1.0) Calculated Property
Tfus	396.50	K	Relay (1.0) Calculated Property
Vc	0.709	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 11-Methylbenzo[b]naphtho[1,2-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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