Chemical Properties of Salithion (CAS 3811-49-2)

InChI

InChI=1S/C8H9O3PS/c1-9-12(13)10-6-7-4-2-3-5-8(7)11-12/h2-5H,6H2,1H3

InChI Key

OUNSASXJZHBGAI-UHFFFAOYSA-N

Formula

C8H9O3PS

SMILES

COP1(=S)OCc2ccccc2O1

Molecular Weight¹

216.19

CAS

3811-49-2

Other Names

• 4H-1,3,2-Benzodioxaphosphorin, 2-methoxy-, 2-sulfide
• Phosphorothioic acid, cyclic O,O-(methylene-o-phenylene) O-methyl ester
• Phosphorothioic acid, O-methyl ester, cyclic O,O-ester with o-hydroxybenzyl alcohol
• Saligenin cyclic methyl phosphorothionate
• 4H-(1.3.2)Benzodioxaphosphorine, 2-methoxy-, 2-sulfide
• Dioxabenzofos
• K-9
• 2-Methoxy-4H-1,2,3-benzodioxaphosphorine-2-sulfide
• Salithion-sumitomo
• 2-Methoxy-4H-1,3,2-benzodioxaphosphorin-2-sulfide
• Dioxabenzophos
• Salition
• 2-methoxy-4H-1,3,2-benzodioxaphosphorin 2-sulphide

• 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_fusH : Enthalpy of fusion at a given temperature (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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• 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.

Physical Properties

Property	Value	Unit	Source
ω	0.3821		Relay (1.0) Calculated Property
ΔfG°	-176.89	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-379.13	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	86.71	kJ/mol	Relay (1.0) Calculated Property
IE	8.35	eV	Relay (1.0) Calculated Property
log10WS	-3.43		Relay (1.0) Calculated Property
logPoct/wat	2.466		Crippen Calculated Property
McVol	143.380	ml/mol	McGowan Calculated Property
Pc	3024.31	kPa	Relay (1.0-beta) Calculated Property
Inp	[1593.00; 1672.00]
Inp	1645.00		NIST
Inp	1672.00		NIST
Inp	1609.00		NIST
Inp	1600.00		NIST
Inp	1645.00		NIST
Inp	1625.00		NIST
Inp	1672.00		NIST
Inp	1593.00		NIST
Inp	1645.00		NIST
I	[2674.00; 2674.00]
I	2674.00		NIST
I	2674.00		NIST
Tboil	585.99	K	Relay (1.0) Calculated Property
Tc	815.07	K	Relay (1.0) Calculated Property
Tfus	329.51 ± 0.20	K	NIST
Vc	0.524	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Salithion.

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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