Chemical Properties of O-Methyl-O-(1,1-difluoro-2-chloroethyl)-N-ethyl-phosphorothioamidate

InChI

InChI=1S/C5H11ClF2NO2PS/c1-3-9-12(13,10-2)11-5(7,8)4-6/h3-4H2,1-2H3,(H,9,13)

InChI Key

HEFSWUWSGVDOIZ-UHFFFAOYSA-N

Formula

C5H11ClF2NO2PS

SMILES

CCNP(=S)(OC)OC(F)(F)CCl

Molecular Weight¹

253.63

• 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	0.4517		Relay (1.0) Calculated Property
ΔfG°	-513.01	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-842.26	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	69.74	kJ/mol	Relay (1.0) Calculated Property
IE	9.22	eV	Relay (1.0) Calculated Property
log10WS	-3.36		Relay (1.0) Calculated Property
logPoct/wat	2.315		Crippen Calculated Property
McVol	155.620	ml/mol	McGowan Calculated Property
Pc	2290.81	kPa	Relay (1.0-beta) Calculated Property
Inp	[1306.00; 1306.00]
Inp	1306.00		NIST
Inp	1306.00		NIST
Tboil	510.77	K	Relay (1.0) Calculated Property
Tc	680.80	K	Relay (1.0) Calculated Property
Tfus	253.68	K	Relay (1.0) Calculated Property
Vc	0.554	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to O-Methyl-O-(1,1-difluoro-2-chloroethyl)-N-ethyl-phosphorothioamidate.

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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