Chemical Properties of O-(2-Bromo-1,1-difluoroethyl)-N-(1-methylpropyl)amidoethanethionophosphonate

InChI

InChI=1S/C8H17BrF2NOPS/c1-4-7(3)12-14(15,5-2)13-8(10,11)6-9/h7H,4-6H2,1-3H3,(H,12,15)

InChI Key

IXKJSYDRUCTKEI-UHFFFAOYSA-N

Formula

C8H17BrF2NOPS

SMILES

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

Molecular Weight¹

324.17

• 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	0.5491		Relay (1.0) Calculated Property
ΔfG°	-453.34	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-769.54	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	74.26	kJ/mol	Relay (1.0) Calculated Property
IE	8.14	eV	Relay (1.0) Calculated Property
log10WS	-4.25		Relay (1.0) Calculated Property
logPoct/wat	3.708		Crippen Calculated Property
McVol	197.280	ml/mol	McGowan Calculated Property
Pc	2150.53	kPa	Relay (1.0-beta) Calculated Property
Inp	[1578.00; 1578.00]
Inp	1578.00		NIST
Inp	1578.00		NIST
Tboil	539.81	K	Relay (1.0) Calculated Property
Tc	728.20	K	Relay (1.0) Calculated Property
Tfus	262.86	K	Relay (1.0) Calculated Property
Vc	0.675	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to O-(2-Bromo-1,1-difluoroethyl)-N-(1-methylpropyl)amidoethanethionophosphonate.

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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