Chemical Properties of cis-Captafol (CAS 2939-80-2)

InChI

InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,5-6,9H,3-4H2/t5-,6+

InChI Key

JHRWWRDRBPCWTF-OLQVQODUSA-N

Formula

SMILES

O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl

Molecular Weight¹

349.06

CAS

2939-80-2

Other Names

1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[(1,1,2,2-tetrachloroethyl)thio]-, cis-
4-Cyclohexene-1,2-dicarboximide, N-[(1,1,2,2-tetrachloroethyl)thio]-, cis-
N-(1,1,2,2-Tetrachloro-ethylsulfenyl)cis-4-cyclohexene-1,2-dicarboximide
TN 80
Crisfolatan
Mycodifol
Pillartan
cis-N-((1,1,2,2-Tetrachloroethyl)thio)-4-cyclohexene-1,2-dicarboxymide
cis-3a,4,7,7a-Tetrahydro-2-((1,1,2,2-tetrachloroethyl)thio)-1H-isoindole-1,3(2H)-dione
N-(Tetrachloroethylthio)-«DELTA»4-tetrahydrophthalimide
Captafol, cis-
1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-((1,1,2,2-tetrachloroethyl)thio)-, (3aR,7aS)-rel-
TN 80 (pesticide)
cis-N-((1,1,2,2-Tetrachloroethyl)thio)-4-cyclohexene-1,2-dicarboximide

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_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	0.4460		Relay (1.0) Calculated Property
Δ_fG°	-71.32	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-321.11	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	88.94	kJ/mol	Relay (1.0) Calculated Property
IE	9.40	eV	Relay (1.0) Calculated Property
log₁₀WS	-5.23		Relay (1.0) Calculated Property
logP_oct/wat	3.521		Crippen Calculated Property
McVol	204.170	ml/mol	McGowan Calculated Property
P_c	2046.35	kPa	Relay (1.0-beta) Calculated Property
T_boil	623.41	K	Relay (1.0) Calculated Property
T_c	916.55	K	Relay (1.0) Calculated Property
T_fus	441.48	K	Relay (1.0) Calculated Property
V_c	0.680	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Captafol.

Captan.

11B-Hydroxyoestradiol, TMS.

Estra-1,3,5(10),6-tetraene-3,17-diol, (17«beta»)-.

3'-dihydrocinnamoylindicine.

Cyclothiazide.

Thymidine, 3'-O-TFA, 5'-O-TBDMS.

Thymidine, 3'-O-TMS, 5'-O-TBDMS.

Thymidine, 3'-O-TBDMS, 5'-O-TMS.

Dimetindene M (nor, OH), acetylated.

Thymidine, 3',5'-bis(O-TBDMSi).

5'-O-(tert-butyldimethylsilyl)-thymidine.

4',5'-Diiodofluorescein.

3'-cis-cinnamoylindicine.

3'-trans-cinnamoylindicine.

Find more compounds similar to cis-Captafol.

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
McGowan Method
NIST Webbook

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