Chemical Properties of Anthra(1,2-b)thiophene (CAS 227-86-1)

InChI

InChI=1S/C16H10S/c1-2-4-13-10-15-14(9-12(13)3-1)6-5-11-7-8-17-16(11)15/h1-10H

InChI Key

NMWGLCVKRMOELQ-UHFFFAOYSA-N

Formula

C16H10S

SMILES

c1ccc2cc3c(ccc4ccsc43)cc2c1

Molecular Weight¹

234.32

CAS

227-86-1

Other Names

• Anthro[1,2-b]thiophene

• 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	0.5024		Relay (1.0) Calculated Property
ΔfG°	345.61	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	287.45	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	103.28	kJ/mol	Relay (1.0) Calculated Property
IE	7.26	eV	Relay (1.0) Calculated Property
log10WS	-6.99		Relay (1.0) Calculated Property
logPoct/wat	5.208		Crippen Calculated Property
McVol	174.810	ml/mol	McGowan Calculated Property
Pc	2849.17	kPa	Relay (1.0-beta) Calculated Property
Inp	[395.34; 395.39]
Inp	395.36		NIST
Inp	395.34		NIST
Inp	395.39		NIST
Tboil	714.29	K	Relay (1.0) Calculated Property
Tc	993.01	K	Relay (1.0) Calculated Property
Tfus	472.92	K	Relay (1.0) Calculated Property
Vc	0.662	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Anthra(1,2-b)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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