Chemical Properties of Phosphonothioic acid, methyl-, S-(2-diethylaminoethyl), O-2-methylpropyl ester (CAS 159939-87-4)

InChI

InChI=1S/C11H26NO2PS/c1-6-12(7-2)8-9-16-15(5,13)14-10-11(3)4/h11H,6-10H2,1-5H3

InChI Key

MNLAVFKVRUQAKW-UHFFFAOYSA-N

Formula

C11H26NO2PS

SMILES

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

Molecular Weight¹

267.37

CAS

159939-87-4

Other Names

• O-(iso-Butyl) S-(2-diethylaminoethyl) methylphosphonothiolate
• P-methylphosphonothioic acid, S-[2(diethylamino)ethyl] O-(2-methylpropyl) 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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	0.5693		Relay (1.0) Calculated Property
ΔfG°	-122.17	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-544.86	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	73.52	kJ/mol	Relay (1.0) Calculated Property
IE	8.28	eV	Relay (1.0) Calculated Property
log10WS	-1.73		Relay (1.0) Calculated Property
logPoct/wat	3.557		Crippen Calculated Property
McVol	224.380	ml/mol	McGowan Calculated Property
Pc	1793.84	kPa	Relay (1.0-beta) Calculated Property
Inp	[1689.00; 1689.00]
Inp	1689.00		NIST
Inp	1689.00		NIST
Inp	1689.00		NIST
Tboil	581.55	K	Relay (1.0) Calculated Property
Tc	718.22	K	Relay (1.0) Calculated Property
Tfus	225.61	K	Relay (1.0) Calculated Property
Vc	0.817	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Similar Compounds

Find more compounds similar to Phosphonothioic acid, methyl-, S-(2-diethylaminoethyl), O-2-methylpropyl ester.

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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