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_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).
• 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, 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[320.28; 378.17]	J/mol×K	[587.04; 806.37]
Cp,gas	320.28	J/mol×K	587.04	Joback Calculated Property
Cp,gas	331.79	J/mol×K	623.60	Joback Calculated Property
Cp,gas	342.55	J/mol×K	660.15	Joback Calculated Property
Cp,gas	352.56	J/mol×K	696.71	Joback Calculated Property
Cp,gas	361.83	J/mol×K	733.26	Joback Calculated Property
Cp,gas	370.36	J/mol×K	769.82	Joback Calculated Property
Cp,gas	378.17	J/mol×K	806.37	Joback Calculated Property

Similar Compounds

Find more compounds similar to p-Toluenesulfonylacetonitrile.

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
• Joback 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.
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