Chemical Properties of Benzo[b]thiophene, 1,1-dioxide (CAS 825-44-5)

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

CAS

825-44-5

Other Names

• Benzothiophene 1,1-dioxide
• Thianaphthene 1,1-dioxide

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• 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	0.4290		Relay (1.0) Calculated Property
ΔfG°	-244.12	kJ/mol	Joback Calculated Property
ΔfH°gas	-111.33	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.32	kJ/mol	Joback Calculated Property
ΔvapH°	86.42	kJ/mol	Relay (1.0) Calculated Property
IE	[9.10; 9.32]	eV
IE	9.10	eV	NIST
IE	9.32	eV	NIST
log10WS	-2.23		Relay (1.0) Calculated Property
logPoct/wat	1.445		Crippen Calculated Property
McVol	112.750	ml/mol	McGowan Calculated Property
Pc	5577.49	kPa	Joback Calculated Property
Tboil	594.59	K	Relay (1.0) Calculated Property
Tc	842.23	K	Relay (1.0) Calculated Property
Tfus	397.60	K	Relay (1.0) Calculated Property
Vc	0.396	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[213.11; 272.15]	J/mol×K	[451.50; 667.13]
Cp,gas	213.11	J/mol×K	451.50	Joback Calculated Property
Cp,gas	225.07	J/mol×K	487.44	Joback Calculated Property
Cp,gas	236.11	J/mol×K	523.38	Joback Calculated Property
Cp,gas	246.28	J/mol×K	559.31	Joback Calculated Property
Cp,gas	255.64	J/mol×K	595.25	Joback Calculated Property
Cp,gas	264.25	J/mol×K	631.19	Joback Calculated Property
Cp,gas	272.15	J/mol×K	667.13	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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