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

• 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).
• IE : Ionization energy (eV).
• 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

Property	Value	Unit	Source
ΔfH°gas	324.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.30	kJ/mol	2,1,3-Benzothiadiazole: study of its structure, energetics and aromaticity
ΔsubH°	70.70 ± 0.20	kJ/mol	NIST
IE	[8.98; 9.00]	eV
IE	9.00	eV	NIST
IE	8.98	eV	NIST
IE	9.00	eV	NIST
logPoct/wat	1.691		Crippen Calculated Property
McVol	92.790	ml/mol	McGowan Calculated Property
Tboil	[479.00; 479.20]	K
Tboil	479.20	K	NIST
Tboil	479.00	K	NIST
Tfus	317.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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.

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

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.
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