Chemical Properties of 1,2-Benzisothiazole (CAS 272-16-2)

InChI

InChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-8-9-7/h1-5H

InChI Key

CSNIZNHTOVFARY-UHFFFAOYSA-N

Formula

C7H5NS

SMILES

c1ccc2sncc2c1

Molecular Weight¹

135.19

CAS

272-16-2

Other Names

• Benzo[d]isothiazole
• 1-Thia-2-azaindene
• Benzisothiazole-1,2
• 1,2-benzothiazole
• benzisothiazole

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3276		Relay (... Calculated Property
ΔfG°	251.78	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	253.54	kJ/mol	Relay (... Calculated Property
ΔvapH°	68.92	kJ/mol	Relay (... Calculated Property
IE	8.63	eV	Relay (... Calculated Property
log10WS	-2.35		Relay (... Calculated Property
logPoct/wat	2.296		Crippen Calculated Property
McVol	96.900	ml/mol	McGowan Calculated Property
Pc	5491.36	kPa	Relay (... Calculated Property ⚠️
Inp	1221.00		NIST
I	[1955.00; 1955.00]
I	1955.00		NIST
I	1955.00		NIST
Tboil	522.47	K	Relay (... Calculated Property
Tc	791.98	K	Relay (... Calculated Property
Tfus	296.72	K	Relay (... Calculated Property
Vc	0.354	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Benzisothiazole.

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
• McGowan Method
• NIST Webbook

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