Chemical Properties of Benzothiophene, 2,3,7-trimethyl

InChI

InChI=1S/C11H12S/c1-7-5-4-6-10-8(2)9(3)12-11(7)10/h4-6H,1-3H3

InChI Key

HSQMHBRKQMWBOA-UHFFFAOYSA-N

Formula

C11H12S

SMILES

Cc1sc2c(C)cccc2c1C

Molecular Weight¹

176.28

Other Names

• 2,3,7-trimethyl-benzothiophene

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.4218		Relay (1.0) Calculated Property
ΔfG°	183.08	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	89.07	kJ/mol	Relay (1.0) Calculated Property
IE	7.63	eV	Relay (1.0) Calculated Property
log10WS	-4.54		Relay (1.0) Calculated Property
logPoct/wat	3.827		Crippen Calculated Property
McVol	143.280	ml/mol	McGowan Calculated Property
Pc	2892.98	kPa	Relay (1.0-beta) Calculated Property
Inp	[266.40; 266.40]
Inp	266.40		NIST
Inp	266.40		NIST
Tboil	539.61	K	Relay (1.0) Calculated Property
Tc	783.33	K	Relay (1.0) Calculated Property
Tfus	318.39	K	Relay (1.0) Calculated Property
Vc	0.532	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of vaporization at standard conditions 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 Benzothiophene, 2,3,7-trimethyl.

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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