Chemical Properties of Bendroflumethiazide

InChI

InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)

InChI Key

HDWIHXWEUNVBIY-UHFFFAOYSA-N

Formula

C15H14F3N3O4S2

SMILES

NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O

Molecular Weight¹

421.42

Other Names

• 1,1-dioxo-3-(phenylmethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine-7-sulfonamide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	66.04	kJ/mol	Joback Calculated Property
log10WS	[-3.89; -3.59]
log10WS	-3.59		Aq. Solubility Prediction
log10WS	-3.89		Aq. Solubility Prediction
log10WS	-3.59		Estimated Solubility
logPoct/wat	1.625		Crippen Calculated Property
McVol	255.260	ml/mol	McGowan Calculated Property
Tfus	487.10	K	Relay (1.0) Calculated Property

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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[362.29; 787.83]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.18110e+01
Coefficient B			1.51730e+00
Coefficient C			-8.98180e-04
Coefficient D			1.56900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	362.29	J/mol×K	273.00	Calculated Property
Cp,gas	443.13	J/mol×K	353.78	Calculated Property
Cp,gas	514.43	J/mol×K	434.56	Calculated Property
Cp,gas	576.67	J/mol×K	515.33	Calculated Property
Cp,gas	630.36	J/mol×K	596.11	Calculated Property
Cp,gas	675.99	J/mol×K	676.89	Calculated Property
Cp,gas	714.05	J/mol×K	757.67	Calculated Property
Cp,gas	745.05	J/mol×K	838.44	Calculated Property
Cp,gas	769.48	J/mol×K	919.22	Calculated Property
Cp,gas	787.83	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Bendroflumethiazide.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

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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