Chemical Properties of Ditalimfos (CAS 5131-24-8)

InChI

InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3

InChI Key

MTBZIGHNGSTDJV-UHFFFAOYSA-N

Formula

C12H14NO4PS

SMILES

CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O

Molecular Weight¹

299.28

CAS

5131-24-8

Other Names

• Diethyl phthalimidophosphonothioate
• Ditalimphos
• Dowco 199
• Laptran
• M 2452
• Millie
• O 199
• O,O-Diaethyl-N-phtalimido-thiophosphat
• O,O-Diethyl (1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)phosphonothioate
• O,O-Diethyl phthalimidophosphonothioate
• O,O-Diethyl phthalimidophosphonothionate
• O,O-Diethyl phthalimidothiophosphate
• Ortho 199
• Phosphonothioic acid, (1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-, O,O-diethyl ester
• Phosphonothioic acid, phthalimido-, O,O-diethyl ester
• Phthalimide, N-(diethoxyphosphinothioyl)-
• Plondrel
• RE 199
• SF 101

• 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).
• I_np : Non-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	0.6615		Relay (1.0) Calculated Property
ΔfG°	-270.91	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-559.80	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	83.96	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	[-3.35; -3.35]
log10WS	-3.35		Aq. Solubility Prediction
log10WS	-3.35		Estimated Solubility
logPoct/wat	2.580		Crippen Calculated Property
McVol	206.990	ml/mol	McGowan Calculated Property
Pc	1990.42	kPa	Relay (1.0-beta) Calculated Property
Inp	[2128.00; 2137.00]
Inp	2128.00		NIST
Inp	2137.00		NIST
Inp	2128.00		NIST
Tboil	649.58	K	Relay (1.0) Calculated Property
Tc	896.95	K	Relay (1.0) Calculated Property
Tfus	357.88 ± 0.20	K	NIST
Vc	0.753	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Ditalimfos.

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
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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