Chemical Properties of Benzo[b]thiophene, 2,5,7-trimethyl- (CAS 16587-65-8)

InChI

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

InChI Key

PNEAISMECMOVFA-UHFFFAOYSA-N

Formula

C11H12S

SMILES

Cc1cc(C)c2sc(C)cc2c1

Molecular Weight¹

176.28

CAS

16587-65-8

Other Names

• Benzothiophene, 2,5,7-trimethyl

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.4402		Relay (1.0) Calculated Property
ΔfG°	163.50	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	85.82	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	68.66	kJ/mol	Relay (1.0) Calculated Property
IE	7.71	eV	Relay (1.0) Calculated Property
log10WS	-4.75		Relay (1.0) Calculated Property
logPoct/wat	3.827		Crippen Calculated Property
McVol	143.280	ml/mol	McGowan Calculated Property
Pc	3040.74	kPa	Relay (1.0-beta) Calculated Property
Inp	[1593.00; 1593.00]
Inp	1593.00		NIST
Inp	1593.00		NIST
Tboil	539.33	K	Relay (1.0) Calculated Property
Tc	777.27	K	Relay (1.0) Calculated Property
Tfus	316.30	K	Relay (1.0) Calculated Property
Vc	0.537	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzo[b]thiophene, 2,5,7-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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