Chemical Properties of DINAPHTHO(1,2-B:2',1'-D)THIOPHENE

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

284.38

Other Names

• 1,2,7,8-Dibenzo-9-thiafluorene

• ω : Acentric Factor.
• 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
ΔfH°gas	359.37	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	126.19	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	2019.00	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	1091.13	K	Relay (1.0) Calculated Property
Tfus	493.97	K	Relay (1.0) Calculated Property
Vc	0.801	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

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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