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

InChI

InChI=1S/C6H13ClF2NO2PS/c1-5(2)10-13(14,11-3)12-6(8,9)4-7/h5H,4H2,1-3H3,(H,10,14)

InChI Key

MMSLGIQZRDJFJY-UHFFFAOYSA-N

Formula

C6H13ClF2NO2PS

SMILES

COP(=S)(NC(C)C)OC(F)(F)CCl

Molecular Weight¹

267.66

• 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	0.4662		Relay (1.0) Calculated Property
ΔfG°	-523.89	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-888.93	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	68.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-3.56		Relay (1.0) Calculated Property
logPoct/wat	2.703		Crippen Calculated Property
McVol	169.710	ml/mol	McGowan Calculated Property
Pc	2129.40	kPa	Relay (1.0-beta) Calculated Property
Inp	[1322.00; 1322.00]
Inp	1322.00		NIST
Inp	1322.00		NIST
Tboil	506.05	K	Relay (1.0) Calculated Property
Tc	686.69	K	Relay (1.0) Calculated Property
Tfus	274.95	K	Relay (1.0) Calculated Property
Vc	0.606	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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