Chemical Properties of Benzo[b]naphtho[2,3]thiophene, 1-methyl (CAS 83656-85-3)

InChI

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

InChI Key

OFIFZSIDYJOJDZ-UHFFFAOYSA-N

Formula

C17H12S

SMILES

Cc1cccc2sc3cc4ccccc4cc3c12

Molecular Weight¹

248.34

CAS

83656-85-3

• 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	0.5243		Relay (1.0) Calculated Property
ΔfG°	331.60	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	272.93	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	108.39	kJ/mol	Relay (1.0) Calculated Property
IE	7.21	eV	Relay (1.0) Calculated Property
log10WS	-7.45		Relay (1.0) Calculated Property
logPoct/wat	5.516		Crippen Calculated Property
McVol	188.900	ml/mol	McGowan Calculated Property
Pc	2350.32	kPa	Relay (1.0-beta) Calculated Property
Inp	[414.47; 415.54]
Inp	415.54		NIST
Inp	415.54		NIST
Inp	414.47		NIST
Inp	414.47		NIST
Tboil	713.79	K	Relay (1.0) Calculated Property
Tc	992.41	K	Relay (1.0) Calculated Property
Tfus	469.66	K	Relay (1.0) Calculated Property
Vc	0.706	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzo[b]naphtho[2,3]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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