Chemical Properties of p-Toluenesulfonylacetonitrile (CAS 5697-44-9)

InChI

InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3

InChI Key

BBNNLJMGPASZPD-UHFFFAOYSA-N

Formula

C9H9NO2S

SMILES

Cc1ccc(S(=O)(=O)CC#N)cc1

Molecular Weight¹

195.24

CAS

5697-44-9

Other Names

• p-Tolylsulfonylacetonitrile
• 4-Toluenesulfonylacetonitrile
• Acetonitrile, [(4-methylphenyl)sulfonyl]-
• p-Toluenesulphonylacetonitrile
• tosylacetonitrile

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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).
• 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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[320.22; 378.12]	J/mol×K	[586.84; 806.10]
Cp,gas	320.22	J/mol×K	586.84	Joback Calculated Property
Cp,gas	331.73	J/mol×K	623.38	Joback Calculated Property
Cp,gas	342.49	J/mol×K	659.93	Joback Calculated Property
Cp,gas	352.49	J/mol×K	696.47	Joback Calculated Property
Cp,gas	361.76	J/mol×K	733.01	Joback Calculated Property
Cp,gas	370.30	J/mol×K	769.55	Joback Calculated Property
Cp,gas	378.12	J/mol×K	806.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to p-Toluenesulfonylacetonitrile.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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