Chemical Properties of Benzo[b]thiophene, 2-methyl- (CAS 1195-14-8)

InChI

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

InChI Key

BLZKSRBAQDZAIX-UHFFFAOYSA-N

Formula

C9H8S

SMILES

Cc1cc2ccccc2s1

Molecular Weight¹

148.22

CAS

1195-14-8

Other Names

• 2-Methyl-1-thiaindene
• 2-Methylbenzothiophene
• 2-Methylbenzo(b)thiophene
• 2-Methylthianaphthene
• 2-Methylthioindene
• Benzothiophene, 2-methyl

• ω : Acentric Factor.
• 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	0.3375		Relay (1.0) Calculated Property
ΔfH°gas	146.72	kJ/mol	Relay (1.0) Calculated Property
IE	7.90	eV	Relay (1.0) Calculated Property
log10WS	-3.65		Relay (1.0) Calculated Property
logPoct/wat	3.210		Crippen Calculated Property
McVol	115.100	ml/mol	McGowan Calculated Property
Pc	3961.35	kPa	Relay (1.0-beta) Calculated Property
Inp	[213.78; 221.00]
Inp	220.45		NIST
Inp	221.00		NIST
Inp	220.76		NIST
Inp	218.74		NIST
Inp	Outlier 213.78		NIST
Inp	220.45		NIST
Tboil	507.72	K	Relay (1.0) Calculated Property
Tc	756.72	K	Relay (1.0) Calculated Property
Tfus	271.34	K	Relay (1.0) Calculated Property
Vc	0.427	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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