Chemical Properties of Triphenyleno[1,2-b]thiophene

InChI

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

InChI Key

IKWFSZKYQGCWJL-UHFFFAOYSA-N

Formula

C20H12S

SMILES

c1ccc2c(c1)c1ccccc1c1c2ccc2ccsc21

Molecular Weight¹

284.38

• 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	358.17	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	122.55	kJ/mol	Relay (1.0) Calculated Property
IE	7.38	eV	Relay (1.0) Calculated Property
log10WS	-7.91		Relay (1.0) Calculated Property
logPoct/wat	6.361		Crippen Calculated Property
McVol	211.710	ml/mol	McGowan Calculated Property
Pc	1892.57	kPa	Relay (1.0-beta) Calculated Property
Inp	[490.90; 494.41]
Inp	491.93		NIST
Inp	493.40		NIST
Inp	494.41		NIST
Inp	491.50		NIST
Inp	490.90		NIST
Inp	491.93		NIST
Inp	491.50		NIST
Tboil	781.74	K	Relay (1.0) Calculated Property
Tc	1094.61	K	Relay (1.0) Calculated Property
Tfus	441.76	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, 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 Triphenyleno[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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