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

InChI

InChI=1S/C7H15BrF2NO2PS/c1-4-6(2)11-14(15,12-3)13-7(9,10)5-8/h6H,4-5H2,1-3H3,(H,11,15)

InChI Key

LZCKPUNJLCLARN-UHFFFAOYSA-N

Formula

C7H15BrF2NO2PS

SMILES

CCC(C)NP(=S)(OC)OC(F)(F)CBr

Molecular Weight¹

326.14

• 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	0.5373		Relay (1.0) Calculated Property
ΔfG°	-518.71	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-884.57	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	72.30	kJ/mol	Relay (1.0) Calculated Property
IE	8.53	eV	Relay (1.0) Calculated Property
log10WS	-4.19		Relay (1.0) Calculated Property
logPoct/wat	3.250		Crippen Calculated Property
McVol	189.060	ml/mol	McGowan Calculated Property
Pc	2157.50	kPa	Relay (1.0-beta) Calculated Property
Inp	[1504.00; 1504.00]
Inp	1504.00		NIST
Inp	1504.00		NIST
Tboil	533.85	K	Relay (1.0) Calculated Property
Tc	720.97	K	Relay (1.0) Calculated Property
Tfus	259.65	K	Relay (1.0) Calculated Property
Vc	0.661	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to O-Methyl-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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