Chemical Properties of Benzothiazole, 2,5-dimethyl- (CAS 95-26-1)

InChI

InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3

InChI Key

XHANCLXYCNTZMM-UHFFFAOYSA-N

Formula

C9H9NS

SMILES

Cc1ccc2sc(C)nc2c1

Molecular Weight¹

163.24

CAS

95-26-1

Other Names

• 2,5-Dimethylbenzthiazol
• 2,5-dimethyl-1,3-benzothiazole
• 2,5-dimethylbenzothiazole

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Benzothiazole, 2,5-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
• Energetic study of benzothiazole and two methylbenzothiazole derivatives: Calorimetric and computational approaches
• McGowan Method
• NIST Webbook

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