Chemical Properties of 3-Methylbenzothiophene (CAS 1455-18-1)

InChI

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

InChI Key

SEBRPHZZSLCDRQ-UHFFFAOYSA-N

Formula

C9H8S

SMILES

Cc1csc2ccccc12

Molecular Weight¹

148.22

CAS

1455-18-1

Other Names

• 3-Methyl-1-thiaindene
• 3-Methylbenzo[b]thiophene
• 3-Methylthianaphthene
• 3-Methylthioindene
• Benzo[b]thiophene, 3-methyl-
• Benzothiophene, 3-methyl-

• 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	0.3525		Relay (1.0) Calculated Property
ΔfH°gas	140.61	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	60.88	kJ/mol	Relay (1.0) Calculated Property
IE	7.91	eV	Relay (1.0) Calculated Property
log10WS	-3.93		Relay (1.0) Calculated Property
logPoct/wat	3.210		Crippen Calculated Property
McVol	115.100	ml/mol	McGowan Calculated Property
Pc	3941.69	kPa	Relay (1.0-beta) Calculated Property
Inp	[215.59; 1315.00]
Inp	1315.00		NIST
Inp	1315.00		NIST
Inp	223.10		NIST
Inp	224.68		NIST
Inp	223.08		NIST
Inp	221.02		NIST
Inp	215.59		NIST
Inp	223.10		NIST
Inp	215.59		NIST
Inp	1315.00		NIST
Tboil	514.45	K	Relay (1.0) Calculated Property
Tc	765.83	K	Relay (1.0) Calculated Property
Tfus	233.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.424	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 3-Methylbenzothiophene.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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