Chemical Properties of Methylthiophosphonic acid, O-isobutyl, S-(2-(2-(2-diethylaminoethylthio)ethylthio)ethylthio

InChI

InChI=1S/C15H34NO2PS3/c1-6-16(7-2)8-9-20-10-11-21-12-13-22-19(5,17)18-14-15(3)4/h15H,6-14H2,1-5H3

InChI Key

PDCSQNAEOZNCPZ-UHFFFAOYSA-N

Formula

C15H34NO2PS3

SMILES

CCN(CC)CCSCCSCCSP(C)(=O)OCC(C)C

Molecular Weight¹

387.61

Other Names

• Methylthiophosphonic acid, O-isobutyl S-{2-[2-(2-diethylaminoethylthio)ethylthio]ethyl} ester

• 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	0.7124		Relay (1.0) Calculated Property
ΔfG°	-105.02	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-593.31	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	102.21	kJ/mol	Relay (1.0) Calculated Property
IE	8.27	eV	Relay (1.0) Calculated Property
log10WS	-2.89		Relay (1.0) Calculated Property
logPoct/wat	5.023		Crippen Calculated Property
McVol	313.440	ml/mol	McGowan Calculated Property
Pc	1444.02	kPa	Relay (1.0-beta) Calculated Property
Inp	[2636.00; 2648.00]
Inp	2648.00		NIST
Inp	2648.00		NIST
Inp	2636.00		NIST
Inp	2648.00		NIST
Tboil	683.58	K	Relay (1.0) Calculated Property
Tc	832.81	K	Relay (1.0) Calculated Property
Tfus	236.86	K	Relay (1.0) Calculated Property
Vc	1.096	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Methylthiophosphonic acid, O-isobutyl, S-(2-(2-(2-diethylaminoethylthio)ethylthio)ethylthio.

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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