Chemical Properties of Anthra(2,1-b)thiophene (CAS 227-56-5)

InChI

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

InChI Key

PAYSBLPSJQBEJR-UHFFFAOYSA-N

Formula

C16H10S

SMILES

c1ccc2cc3c(ccc4sccc43)cc2c1

Molecular Weight¹

234.32

CAS

227-56-5

• 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	0.5013		Relay (1.0) Calculated Property
ΔfG°	347.26	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	283.78	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	104.61	kJ/mol	Relay (1.0) Calculated Property
IE	7.28	eV	Relay (1.0) Calculated Property
log10WS	-7.10		Relay (1.0) Calculated Property
logPoct/wat	5.208		Crippen Calculated Property
McVol	174.810	ml/mol	McGowan Calculated Property
Pc	2839.31	kPa	Relay (1.0-beta) Calculated Property
Inp	[399.06; 399.31]
Inp	399.06		NIST
Inp	399.26		NIST
Inp	399.31		NIST
Inp	399.06		NIST
Tboil	715.13	K	Relay (1.0) Calculated Property
Tc	991.08	K	Relay (1.0) Calculated Property
Tfus	467.33	K	Relay (1.0) Calculated Property
Vc	0.663	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Anthra(2,1-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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