Chemical Properties of Benzo[b]thiophene, 1,1-dioxide

InChI

InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H

InChI Key

FRJNKYGTHPUSJR-UHFFFAOYSA-N

Formula

C8H6O2S

SMILES

O=S1(=O)C=Cc2ccccc21

Molecular Weight¹

166.20

Other Names

• Benzothiophene 1,1-dioxide
• Thianaphthene 1,1-dioxide
• benzo[b]thiophene 1,1-dioxide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	19.32	kJ/mol	Joback Calculated Property
IE	[9.10; 9.32]	eV
IE	9.10	eV	NIST
IE	9.32	eV	NIST
logPoct/wat	1.445		Crippen Calculated Property
McVol	112.750	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[213.18; 272.21]	J/mol×K	[451.70; 667.42]
Cp,gas	213.18	J/mol×K	451.70	Joback Calculated Property
Cp,gas	225.14	J/mol×K	487.65	Joback Calculated Property
Cp,gas	236.17	J/mol×K	523.61	Joback Calculated Property
Cp,gas	246.35	J/mol×K	559.56	Joback Calculated Property
Cp,gas	255.71	J/mol×K	595.52	Joback Calculated Property
Cp,gas	264.31	J/mol×K	631.47	Joback Calculated Property
Cp,gas	272.21	J/mol×K	667.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzo[b]thiophene, 1,1-dioxide.

Sources

• 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
• Measurement and correlation of liquid liquid equilibria and partition coefficients of benzothyophene and benzothyophene 1,1-dioxide for acetonitrile + n-octane system
• Joback 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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