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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[555.28; 1227.45]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.63820e+01
Coefficient B			2.14005e+00
Coefficient C			-1.03028e-03
Coefficient D			7.13000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	555.28	J/mol×K	273.00	Calculated Property
Cp,gas	677.69	J/mol×K	353.78	Calculated Property
Cp,gas	787.65	J/mol×K	434.56	Calculated Property
Cp,gas	885.37	J/mol×K	515.33	Calculated Property
Cp,gas	971.08	J/mol×K	596.11	Calculated Property
Cp,gas	1045.02	J/mol×K	676.89	Calculated Property
Cp,gas	1107.40	J/mol×K	757.67	Calculated Property
Cp,gas	1158.44	J/mol×K	838.44	Calculated Property
Cp,gas	1198.39	J/mol×K	919.22	Calculated Property
Cp,gas	1227.45	J/mol×K	1000.00	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

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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