Chemical Properties of Dinaphtho(1,2-b:2',1'-d)thiophene (CAS 239-72-5)

InChI

InChI=1S/C20H12S/c1-3-7-15-13(5-1)9-11-17-18-12-10-14-6-2-4-8-16(14)20(18)21-19(15)17/h1-12H

InChI Key

RHACEINAFSEPBJ-UHFFFAOYSA-N

Formula

C20H12S

SMILES

c1ccc2c(c1)ccc1c3ccc4ccccc4c3sc21

Molecular Weight¹

284.37

CAS

239-72-5

Other Names

• 1,2,7,8-Dibenzo-9-thiafluorene

• 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	0.5691		Relay (1.0) Calculated Property
ΔfG°	416.23	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	359.37	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	127.17	kJ/mol	Relay (1.0) Calculated Property
IE	7.40	eV	Relay (1.0) Calculated Property
log10WS	-8.36		Relay (1.0) Calculated Property
logPoct/wat	6.361		Crippen Calculated Property
McVol	211.710	ml/mol	McGowan Calculated Property
Pc	2034.62	kPa	Relay (1.0-beta) Calculated Property
Inp	[482.60; 483.24]
Inp	482.60		NIST
Inp	483.24		NIST
Tboil	783.28	K	Relay (1.0) Calculated Property
Tc	1090.95	K	Relay (1.0) Calculated Property
Tfus	495.36	K	Relay (1.0) Calculated Property
Vc	0.802	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Dinaphtho(1,2-b:2',1'-d)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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