Chemical Properties of Demeton-S (CAS 126-75-0)

InChI

InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3

InChI Key

GRPRVIYRYGLIJU-UHFFFAOYSA-N

Formula

C8H19O3PS2

SMILES

CCOP(=O)(OCC)SCCSCC

Molecular Weight¹

258.34

CAS

126-75-0

Other Names

• 1-(2-diethoxyphosphorylsulfanylethylsulfanyl)ethane
• Demeton thiolo
• Demetonthiol
• Diethyl S-(2-ethioethyl)thiophosphate
• Disulfoton O-analog
• Disulfoton oxon
• Ethylthionodemeton
• IS
• IS (pesticide)
• Isodemeton
• Isosystox
• Izosystox
• O,O-Diaethyl-S(2-aethylthio-aethyl)-monothiophosphat
• O,O-Diethyl S-(2-(ethylthio)ethyl) phosphorothiolate
• O,O-Diethyl S-(2-eththioethyl)phosphorothioate
• O,O-Diethyl S-[2-(Ethylthio)ethyl] phosphorothioate
• O,O-Diethyl S-[2-(ethylthio)ethyl] thiophosphate
• O,O-Diethyl S-ethyl-2-ethylmercaptophosphorothiolate
• O,O-Diethyl-S-(2-ethylthio-ethyl)-monothiofosfaat
• O,O-Dietil-S-(2-etiltio-etil)-monotiofosfato
• O,O-Dietyl-S-2-etylmerkaptoetyltiofosfat
• Phosphorothioic acid, O,O-diethyl S-[2-(ethylthio)ethyl] ester
• Po-systox
• Systox-thiol
• Thiol systox
• Thioldemeton
• Thiophosphate de O,O-diethyle et de S-(2-ethylthio-ethyle)

• 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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-650.93	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	76.40	kJ/mol	NIST
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-2.11		Aq. Solubility Prediction
logPoct/wat	3.654		Crippen Calculated Property
McVol	194.350	ml/mol	McGowan Calculated Property
Inp	[1706.00; 1738.00]
Inp	1706.00		NIST
Inp	1738.00		NIST
Inp	1706.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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
Pvap	[1.33; 202.64]	kPa	[441.79; 582.46]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			2.10887e+01
Coefficient B			-9.18962e+03
Temperature range, min.			441.79
Temperature range, max.			582.46
Pvap	1.33	kPa	441.79	Calculated Property
Pvap	2.71	kPa	457.42	Calculated Property
Pvap	5.27	kPa	473.05	Calculated Property
Pvap	9.81	kPa	488.68	Calculated Property
Pvap	17.58	kPa	504.31	Calculated Property
Pvap	30.40	kPa	519.94	Calculated Property
Pvap	50.91	kPa	535.57	Calculated Property
Pvap	82.82	kPa	551.20	Calculated Property
Pvap	131.16	kPa	566.83	Calculated Property
Pvap	202.64	kPa	582.46	Calculated Property

Similar Compounds

Find more compounds similar to Demeton-S.

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
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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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