Chemical Properties of Benzo[b]thiophene, 3,5-dimethyl- (CAS 1964-45-0)

InChI

InChI=1S/C10H10S/c1-7-3-4-10-9(5-7)8(2)6-11-10/h3-6H,1-2H3

InChI Key

UQJSHXYNNVEGMQ-UHFFFAOYSA-N

Formula

C10H10S

SMILES

Cc1ccc2scc(C)c2c1

Molecular Weight¹

162.25

CAS

1964-45-0

Other Names

• 3,5-Dimethylbenzo[b]thiophene
• 3,5-dimethy-benzothiophene

• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	7.76	eV	Relay (1.0) Calculated Property
logPoct/wat	3.518		Crippen Calculated Property
McVol	129.190	ml/mol	McGowan Calculated Property
Inp	[243.40; 243.40]
Inp	243.40		NIST
Inp	243.40		NIST
Tboil	535.87	K	Relay (1.0) Calculated Property
Tfus	314.25	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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, 3,5-dimethyl-.

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.