Chemical Properties of Benzenesulfonyl chloride (CAS 98-09-9)

InChI

InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H

InChI Key

CSKNSYBAZOQPLR-UHFFFAOYSA-N

Formula

C6H5ClO2S

SMILES

O=S(=O)(Cl)c1ccccc1

Molecular Weight¹

176.62

CAS

98-09-9

Other Names

• Benzene sulfochloride
• Benzene sulfonechloride
• Benzenesulfonic chloride
• Phenylsulfonyl chloride
• Benzenesulfonic acid chloride
• Benzenosulfochlorek
• Benzenosulfochloride
• Benzene sulphonyl chloride
• NSC 2864

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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

Property	Value	Unit	Source
ΔfH°gas	-243.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.91	kJ/mol	Joback Calculated Property
ΔvapH°	68.51	kJ/mol	Relay (1.0) Calculated Property
IE	9.77	eV	Relay (1.0) Calculated Property
log10WS	-2.71		Relay (1.0) Calculated Property
logPoct/wat	1.614		Crippen Calculated Property
McVol	111.970	ml/mol	McGowan Calculated Property
Tboil	[524.50; 524.65]	K
Tboil	524.50 ± 0.50	K	NIST
Tboil	524.65 ± 1.00	K	NIST
Tfus	287.60	K	NIST

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	[194.61; 247.18]	J/mol×K	[448.77; 664.57]
Cp,gas	194.61	J/mol×K	448.77	Joback Calculated Property
Cp,gas	204.91	J/mol×K	484.74	Joback Calculated Property
Cp,gas	214.59	J/mol×K	520.70	Joback Calculated Property
Cp,gas	223.64	J/mol×K	556.67	Joback Calculated Property
Cp,gas	232.09	J/mol×K	592.64	Joback Calculated Property
Cp,gas	239.93	J/mol×K	628.60	Joback Calculated Property
Cp,gas	247.18	J/mol×K	664.57	Joback Calculated Property
ΔvapH	[54.40; 57.20]	kJ/mol	[431.50; 431.50]
ΔvapH	54.40	kJ/mol	431.50	NIST
ΔvapH	57.20	kJ/mol	431.50	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to Benzenesulfonyl chloride.

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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