Chemical Properties of O-Ethyl-O-(1,1-difluoro-2-bromoethyl)-N-(1-methylpropyl)-phosphorothioamidate

InChI

InChI=1S/C8H17BrF2NO2PS/c1-4-7(3)12-15(16,13-5-2)14-8(10,11)6-9/h7H,4-6H2,1-3H3,(H,12,16)

InChI Key

SQHFWUNHKIIIGM-UHFFFAOYSA-N

Formula

C8H17BrF2NO2PS

SMILES

CCOP(=S)(NC(C)CC)OC(F)(F)CBr

Molecular Weight¹

340.17

• 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	0.5685		Relay (1.0) Calculated Property
ΔfG°	-530.61	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-916.80	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	75.03	kJ/mol	Relay (1.0) Calculated Property
IE	8.40	eV	Relay (1.0) Calculated Property
log10WS	-4.40		Relay (1.0) Calculated Property
logPoct/wat	3.640		Crippen Calculated Property
McVol	203.150	ml/mol	McGowan Calculated Property
Pc	1973.66	kPa	Relay (1.0-beta) Calculated Property
Inp	[1451.00; 1545.00]
Inp	1545.00		NIST
Inp	1451.00		NIST
Inp	1545.00		NIST
Tboil	541.57	K	Relay (1.0) Calculated Property
Tc	723.33	K	Relay (1.0) Calculated Property
Tfus	251.24	K	Relay (1.0) Calculated Property
Vc	0.713	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to O-Ethyl-O-(1,1-difluoro-2-bromoethyl)-N-(1-methylpropyl)-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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