Chemical Properties of Trichlormethiazide (CAS 133-67-5)

InChI

InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)

InChI Key

LMJSLTNSBFUCMU-UHFFFAOYSA-N

Formula

SMILES

NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O

Molecular Weight¹

380.66

CAS

133-67-5

Other Names

ω : Acentric Factor.
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).
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.

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Physical Properties

Property	Value	Unit	Source
ω	0.7869		Relay (1.0) Calculated Property
Δ_fG°	-578.05	kJ/mol	Joback Calculated Property
Δ_fH°_gas	-565.13	kJ/mol	Relay (1.0) Calculated Property
Δ_fusH°	61.11	kJ/mol	Joback Calculated Property
Δ_vapH°	136.26	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log₁₀WS	-2.68		Estimated Solubility
logP_oct/wat	0.821		Crippen Calculated Property
McVol	211.800	ml/mol	McGowan Calculated Property
P_c	6359.24	kPa	Joback Calculated Property
T_boil	693.57	K	Relay (1.0) Calculated Property
T_c	1102.33	K	Relay (1.0) Calculated Property
T_fus	509.13	K	Relay (1.0) Calculated Property
V_c	0.711	m³/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
C_p,gas	[511.99; 550.69]	J/mol×K	[791.16; 1034.13]

C_p,gas	511.99	J/mol×K	791.16	Joback Calculated Property
C_p,gas	521.45	J/mol×K	831.65	Joback Calculated Property
C_p,gas	529.72	J/mol×K	872.15	Joback Calculated Property
C_p,gas	536.78	J/mol×K	912.64	Joback Calculated Property
C_p,gas	542.63	J/mol×K	953.14	Joback Calculated Property
C_p,gas	547.27	J/mol×K	993.63	Joback Calculated Property
C_p,gas	550.69	J/mol×K	1034.13	Joback Calculated Property

Similar Compounds

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[2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-.

Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester).

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Deserpidine.

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Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-.

Ergotamine.

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Sources

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