Chemical Properties of Benzthiazide (CAS 91-33-8)

InChI

InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)

InChI Key

NDTSRXAMMQDVSW-UHFFFAOYSA-N

Formula

C15H14ClN3O4S3

SMILES

NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O

Molecular Weight¹

431.94

CAS

91-33-8

Other Names

• 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 3-((benzylthio)methyl)-6-chloro-, 1,1-dioxide
• 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-(((phenylmethyl)thio)methyl)-, dioxide-1,1-
• 2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3-[[(phenylmethyl)thio]methyl]-, 1,1-dioxide
• 3-((Benzylthio)methyl)-6-chloro-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
• 3-Benzylthiomethyl-6-chloro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
• 3-Benzylthiomethyl-6-chloro-7-sulfamoyl-1,2,4-benzothiadiazine 1,1-dioxide
• Aquatag
• Benzothiazide
• Dihydrex
• Diucen
• Diucene
• Edemex
• Exna
• Exosalt
• Fovane
• Freeuril
• HyDrine
• Lemazide
• Naclex
• P 1393
• Pfizer 1393
• Proaqua
• Regulon
• Urese

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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.
• 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
ΔfG°	-290.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-515.60	kJ/mol	Joback Calculated Property
ΔfusH°	67.85	kJ/mol	Joback Calculated Property
ΔvapH°	127.95	kJ/mol	Joback Calculated Property
log10WS	-4.46		Aq. Sol...
logPoct/wat	2.433		Crippen Calculated Property
McVol	274.240	ml/mol	McGowan Calculated Property
Pc	4553.06	kPa	Joback Calculated Property
Inp	[2680.00; 2680.00]
Inp	2680.00		NIST
Inp	2680.00		NIST
Tboil	986.32	K	Joback Calculated Property
Tc	1247.77	K	Joback Calculated Property
Tfus	504.65	K	Aq. Sol...
Vc	1.058	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[780.07; 795.41]	J/mol×K	[986.32; 1247.77]
Cp,gas	780.07	J/mol×K	986.32	Joback Calculated Property
Cp,gas	786.90	J/mol×K	1029.90	Joback Calculated Property
Cp,gas	791.73	J/mol×K	1073.47	Joback Calculated Property
Cp,gas	794.56	J/mol×K	1117.05	Joback Calculated Property
Cp,gas	795.41	J/mol×K	1160.62	Joback Calculated Property
Cp,gas	794.30	J/mol×K	1204.20	Joback Calculated Property
Cp,gas	791.24	J/mol×K	1247.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzthiazide.

Sources

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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