Chemical Properties of 5-Ethylbenzo[b]thiophene

InChI

InChI=1S/C10H10S/c1-2-8-3-4-10-9(7-8)5-6-11-10/h3-7H,2H2,1H3

InChI Key

XXKJPQUVYBHFBU-UHFFFAOYSA-N

Formula

C10H10S

SMILES

CCc1ccc2sccc2c1

Molecular Weight¹

162.26

Other Names

• Benzo[b]thiophene, 5-ethyl
• Benzothiophene, 5-ethyl

• ω : Acentric Factor.
• 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
ω	0.3983		Relay (1.0) Calculated Property
ΔfH°gas	101.78	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	65.14	kJ/mol	Relay (1.0) Calculated Property
IE	7.96	eV	Relay (1.0) Calculated Property
log10WS	-4.56		Relay (1.0) Calculated Property
logPoct/wat	3.464		Crippen Calculated Property
McVol	129.190	ml/mol	McGowan Calculated Property
Pc	3304.47	kPa	Relay (1.0-beta) Calculated Property
Inp	[236.14; 238.46]
Inp	236.14		NIST
Inp	238.46		NIST
Tboil	530.02	K	Relay (1.0) Calculated Property
Tc	759.85	K	Relay (1.0) Calculated Property
Tfus	283.13	K	Relay (1.0) Calculated Property
Vc	0.482	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Similar Compounds

Find more compounds similar to 5-Ethylbenzo[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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