Chemical Properties of Endosulfan (CAS 115-29-7)

InChI

InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

InChI Key

RDYMFSUJUZBWLH-UHFFFAOYSA-N

Formula

C9H6Cl6O3S

SMILES

O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

Molecular Weight¹

406.93

CAS

115-29-7

Other Names

• 1,4,5,6,7,7-Hexachloro-5-norbornene-2,3-dimethanol cyclic sulfite
• 5-Norbornene-2,3-dimethanol, 1,4,5,6,7,7-hexachloro-, cyclic sulfite
• 6,7,8,9,10,10-Hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzo-dioxathiepin 3-oxide
• 6,7,8,9,10,10-Hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzo[e]-dioxathiepin-3-oxide
• 6,7,8,9,10,10-Hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepin-3-oxide (endosulfan)
• 6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide
• BIO 5,462
• Benzoepin
• Beosit
• Chlorthiepin
• Chlortiepin
• Devisulphan
• ENT 23,979
• Endocel
• Endosol
• Endosulfan 35EC
• Endosulphan
• Endotaf
• FMC 5462
• HOE 2,671
• Hildan
• Insectophene
• Malix
• Niagara 5,462
• OMS 570
• Rasayansulfan
• SD 4314
• Sialan
• Thifor
• Thimul
• Thiodan
• Thiodan 35
• Thiodan rophen
• Thionex
• Thiosulfan
• Thiotox
• Thiotox (insecticide)
• Tionex
• Tiovel

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	39.28	kJ/mol	Joback Calculated Property
log10WS	-5.34		Relay (1.0) Calculated Property
logPoct/wat	3.690		Crippen Calculated Property
McVol	208.190	ml/mol	McGowan Calculated Property
Inp	[2177.00; 2192.00]
Inp	2177.00		NIST
Inp	2192.00		NIST
Inp	2177.00		NIST
Ip	[2879.00; 2879.00]
Ip	2879.00		NIST
Ip	2879.00		NIST
Ip	2879.00		NIST
Tfus	379.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[255.22; 562.44]	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			-1.32470e+02
Coefficient B			1.99921e+00
Coefficient C			-2.42800e-03
Coefficient D			1.12370e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	255.22	J/mol×K	273.00	Calculated Property
Cp,gas	320.68	J/mol×K	353.78	Calculated Property
Cp,gas	370.01	J/mol×K	434.56	Calculated Property
Cp,gas	406.77	J/mol×K	515.33	Calculated Property
Cp,gas	434.53	J/mol×K	596.11	Calculated Property
Cp,gas	456.82	J/mol×K	676.89	Calculated Property
Cp,gas	477.20	J/mol×K	757.67	Calculated Property
Cp,gas	499.23	J/mol×K	838.44	Calculated Property
Cp,gas	526.46	J/mol×K	919.22	Calculated Property
Cp,gas	562.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Endosulfan.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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