Chemical Properties of Triphenyleno[2,3-b]thiophene

InChI

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

InChI Key

YKNFTZQPRRTURK-UHFFFAOYSA-N

Formula

C20H12S

SMILES

c1ccc2c(c1)c1ccccc1c1cc3sccc3cc21

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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	353.98	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	131.55	kJ/mol	Relay (1.0) Calculated Property
IE	7.43	eV	Relay (1.0) Calculated Property
logPoct/wat	6.361		Crippen Calculated Property
McVol	211.710	ml/mol	McGowan Calculated Property
Inp	[497.80; 500.00]
Inp	499.30		NIST
Inp	500.00		NIST
Inp	499.70		NIST
Inp	Outlier 497.80		NIST
Inp	499.70		NIST
Inp	499.30		NIST
Tboil	791.18	K	Relay (1.0) Calculated Property
Tfus	517.03	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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[2,3-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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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