Chemical Properties of 2,1,3-Benzothiadiazole (CAS 273-13-2)

InChI

InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-9-8-6/h1-4H

InChI Key

PDQRQJVPEFGVRK-UHFFFAOYSA-N

Formula

C6H4N2S

SMILES

c1ccc2nsnc2c1

Molecular Weight¹

136.17

CAS

273-13-2

Other Names

• 2-Thia-1,3-diaza-2H-isoindene
• 3,4-Benzo-1,2,5-thiadiazole
• Benzisothiadiazole
• piazthiole

• 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• 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	0.3736		Relay (... Calculated Property
ΔfG°	305.84	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	324.28	kJ/mol	Relay (... Calculated Property
ΔfusH°	16.30	kJ/mol	2,1,3-B...
ΔsubH°	70.70 ± 0.20	kJ/mol	NIST
ΔvapH°	75.63	kJ/mol	Relay (... Calculated Property
IE	[8.98; 9.00]	eV
IE	9.00	eV	NIST
IE	8.98	eV	NIST
IE	9.00	eV	NIST
log10WS	-2.46		Relay (... Calculated Property
logPoct/wat	1.691		Crippen Calculated Property
McVol	92.790	ml/mol	McGowan Calculated Property
Pc	6053.28	kPa	Relay (... Calculated Property ⚠️
Tboil	[479.00; 479.20]	K
Tboil	479.20	K	NIST
Tboil	479.00	K	NIST
Tc	794.38	K	Relay (... Calculated Property
Tfus	317.00	K	NIST
Vc	0.343	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 2,1,3-Benzothiadiazole.

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
• 2,1,3-Benzothiadiazole: study of its structure, energetics and aromaticity
• McGowan Method
• NIST Webbook

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