Chemical Properties of Benzenesulfonic acid, methyl ester

InChI

InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3

InChI Key

CZXGXYBOQYQXQD-UHFFFAOYSA-N

Formula

C7H8O3S

SMILES

COS(=O)(=O)c1ccccc1

Molecular Weight¹

172.21

Other Names

• 20ND3-5
• Methyl benzenesulfonate
• Methyl ester of benzenesulphonic acid
• methyl benzenesulphonate

• 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).
• 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_boilr : Boiling point at reduced pressure (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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[158.14; 349.67]	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			2.13600e+01
Coefficient B			5.60310e-01
Coefficient C			-2.11600e-04
Coefficient D			-2.04000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	158.14	J/mol×K	273.00	Calculated Property
Cp,gas	192.20	J/mol×K	353.78	Calculated Property
Cp,gas	223.21	J/mol×K	434.56	Calculated Property
Cp,gas	251.12	J/mol×K	515.33	Calculated Property
Cp,gas	275.85	J/mol×K	596.11	Calculated Property
Cp,gas	297.35	J/mol×K	676.89	Calculated Property
Cp,gas	315.54	J/mol×K	757.67	Calculated Property
Cp,gas	330.37	J/mol×K	838.44	Calculated Property
Cp,gas	341.77	J/mol×K	919.22	Calculated Property
Cp,gas	349.67	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzenesulfonic acid, methyl ester.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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