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

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	85.82	kJ/mol	Relay (1.0) Calculated Property
IE	7.71	eV	Relay (1.0) Calculated Property
logPoct/wat	3.827		Crippen Calculated Property
McVol	143.280	ml/mol	McGowan Calculated Property
Inp	[1593.00; 1593.00]
Inp	1593.00		NIST
Inp	1593.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, 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, 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

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.
These property values are available through the Cheméo API. A free account gives you an access key.