Chemical Properties of 2-Methyl-2-p-toluenesulfonylamino-1,3-propanediol di-p-toluenesulfonate

InChI

InChI=1S/C25H29NO8S3/c1-19-5-11-22(12-6-19)35(27,28)26-25(4,17-33-36(29,30)23-13-7-20(2)8-14-23)18-34-37(31,32)24-15-9-21(3)10-16-24/h5-16,26H,17-18H2,1-4H3

InChI Key

KFKHTTSOQOFXGU-UHFFFAOYSA-N

Formula

C25H29NO8S3

SMILES

Cc1ccc(S(=O)(=O)NC(C)(COS(=O)(=O)c2ccc(C)cc2)COS(=O)(=O)c2ccc(C)cc2)cc1

Molecular Weight¹

567.71

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

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1233.42; 1254.24]	J/mol×K	[1101.70; 1349.06]
Cp,gas	1248.92	J/mol×K	1101.70	Joback Calculated Property
Cp,gas	1252.92	J/mol×K	1142.93	Joback Calculated Property
Cp,gas	1254.24	J/mol×K	1184.15	Joback Calculated Property
Cp,gas	1252.92	J/mol×K	1225.38	Joback Calculated Property
Cp,gas	1249.00	J/mol×K	1266.61	Joback Calculated Property
Cp,gas	1242.49	J/mol×K	1307.83	Joback Calculated Property
Cp,gas	1233.42	J/mol×K	1349.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Methyl-2-p-toluenesulfonylamino-1,3-propanediol di-p-toluenesulfonate.

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

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