Chemical Properties of Benzo[b]thiophene, 4-methyl- (CAS 14315-11-8)

InChI

InChI=1S/C9H8S/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3

InChI Key

RPKWIZPGQZKQKY-UHFFFAOYSA-N

Formula

C9H8S

SMILES

Cc1cccc2sccc12

Molecular Weight¹

148.22

CAS

14315-11-8

Other Names

• 4-Methylbenzo[b]thiophene
• 4-Methylbenzothiophene
• Benzothiophene, 4-methyl

• 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	0.3534		Relay (1.0) Calculated Property
ΔfG°	197.74	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	128.78	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	61.75	kJ/mol	Relay (1.0) Calculated Property
IE	7.92	eV	Relay (1.0) Calculated Property
log10WS	-3.89		Relay (1.0) Calculated Property
logPoct/wat	3.210		Crippen Calculated Property
McVol	115.100	ml/mol	McGowan Calculated Property
Pc	4075.67	kPa	Relay (1.0-beta) Calculated Property
Inp	[215.59; 223.15]
Inp	223.15		NIST
Inp	223.10		NIST
Inp	223.15		NIST
Inp	215.59		NIST
Inp	215.59		NIST
Inp	223.15		NIST
Tboil	517.45	K	Relay (1.0) Calculated Property
Tc	757.73	K	Relay (1.0) Calculated Property
Tfus	294.11	K	Relay (1.0) Calculated Property
Vc	0.424	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzo[b]thiophene, 4-methyl-.

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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