Chemical Properties of Phenthoate (CAS 2597-03-7)

InChI

InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3

InChI Key

XAMUDJHXFNRLCY-UHFFFAOYSA-N

Formula

C12H17O4PS2

SMILES

CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1

Molecular Weight¹

320.37

CAS

2597-03-7

Other Names

• (Dimethyl S-(phenylethoxycarbonylmethyl)phosphorothiolothionate)
• Acetic acid, (O,O-dimethyldithiophosphorylphenyl)-, ethyl ester
• Acetic acid, mercaptophenyl-, ethyl ester, S-ester with O,O-dimethyl phosphorodithioate
• Aimsan
• BAY 33051
• BAYER 18510
• Bayer 18,510
• Benzeneacetic acid, «alpha»-[(dimethoxyphosphinothioyl)thio]-, ethyl ester
• Cidemul
• Cidial
• Dimefenthoat
• Dimephenthioate
• Dimephenthoate
• Dimethenthoate
• ENT 23438
• ENT 27386
• ENT 27386GC
• Elsan
• Ethyl O,O-dimethyl phosphorodithioylphenyl acetate
• Ethyl ester of O,O-dimethyldithiophosphoryl «alpha»-phenyl acetic acid
• Ethyl mercaptophenylacetate-O,O-dimethylphosphorodithioate
• Ethyl «alpha»-((dimethoxyphosphenothioyl)thio)benzeneacetate
• Fenthoate
• L 561
• Montecatini L-561
• NSC 190978
• O,O-Dimethyl S-(1-carboethoxybenzyl) dithiophosphate
• O,O-Dimethyl S-(phenyl)(carboethoxy)methyl phosphorodithioate
• O,O-Dimethyl S-«alpha»-Ethoxycarbonylbenzyl phosphorodithioate
• O,O-Dimethyl-S-(phenylacetic acid ethyl ester) phosphorodithioate
• OMS 1075
• Pap
• Papthion
• Phendal
• Phentoate
• S 2940
• S-[«alpha»-(Ethoxycarbonyl)benzyl] O,O-dimethyl phosphorodithioate
• S-«alpha»-Ethoxycarbonylbenzyl dimethyl phosphorothiolothionate
• TH 346-1
• Tagson
• Tanone
• Tsidial

• Δ_vapH° : Enthalpy of vaporization at standard conditions (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.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔvapH°	83.78	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.18		Relay (1.0) Calculated Property
logPoct/wat	3.541		Crippen Calculated Property
McVol	228.520	ml/mol	McGowan Calculated Property
Inp	[1996.00; 2079.00]
Inp	2038.00		NIST
Inp	2033.00		NIST
Inp	2073.00		NIST
Inp	1996.00		NIST
Inp	2030.00		NIST
Inp	2008.00		NIST
Inp	2010.00		NIST
Inp	2078.00		NIST
Inp	2073.00		NIST
Inp	2079.00		NIST
Inp	2008.00		NIST
Inp	2030.00		NIST
Inp	2008.00		NIST
Tboil	627.50	K	Relay (1.0) Calculated Property
Tfus	290.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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.

Similar Compounds

Find more compounds similar to Phenthoate.

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
• McGowan Method
• NIST Webbook

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.
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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