Chemical Properties of Benzo[b]naphtho[2,3]thiophene, 10-methyl (CAS 83669-51-6)

InChI

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

InChI Key

ZPIZLHPKEHPHNX-UHFFFAOYSA-N

Formula

C17H12S

SMILES

Cc1cccc2cc3sc4ccccc4c3cc12

Molecular Weight¹

248.34

CAS

83669-51-6

Other Names

• Benzo[b]naphtho[2,3-d]thiophene, 10-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	0.5259		Relay (1.0) Calculated Property
ΔfG°	330.69	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	260.36	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	110.12	kJ/mol	Relay (1.0) Calculated Property
IE	7.21	eV	Relay (1.0) Calculated Property
log10WS	-7.41		Relay (1.0) Calculated Property
logPoct/wat	5.516		Crippen Calculated Property
McVol	188.900	ml/mol	McGowan Calculated Property
Pc	2317.21	kPa	Relay (1.0-beta) Calculated Property
Inp	[412.11; 414.26]
Inp	412.11		NIST
Inp	414.26		NIST
Inp	413.13		NIST
Tboil	720.41	K	Relay (1.0) Calculated Property
Tc	990.55	K	Relay (1.0) Calculated Property
Tfus	443.63	K	Relay (1.0) Calculated Property
Vc	0.710	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzo[b]naphtho[2,3]thiophene, 10-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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