Chemical Properties of Benzo[1,2]phenaleno[4,3-bc]thiophene

InChI

InChI=1S/C18H10S/c1-2-6-13-12(5-1)14-7-3-4-11-8-9-16-18(17(11)14)15(13)10-19-16/h1-10H

InChI Key

KQBTZZAHVTXQQK-UHFFFAOYSA-N

Formula

C18H10S

SMILES

c1ccc2c(c1)c1cccc3ccc4scc2c4c31

Molecular Weight¹

258.34

• 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).
• 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	337.50	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	111.36	kJ/mol	Relay (1.0) Calculated Property
IE	7.38	eV	Relay (1.0) Calculated Property
log10WS	-7.64		Relay (1.0) Calculated Property
logPoct/wat	5.799		Crippen Calculated Property
McVol	187.830	ml/mol	McGowan Calculated Property
Inp	[466.40; 482.99]
Inp	472.90		NIST
Inp	482.99		NIST
Inp	466.40		NIST
Inp	466.60		NIST
Inp	472.90		NIST
Tboil	752.06	K	Relay (1.0) Calculated Property
Tfus	456.74	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 Benzo[1,2]phenaleno[4,3-bc]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.
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