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

• 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
ΔfH°gas	283.78	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	103.57	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	2823.91	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	991.11	K	Relay (1.0) Calculated Property
Tfus	467.83	K	Relay (1.0) Calculated Property
Vc	0.661	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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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