Chemical Properties of O-Isopropyl S-2-dimethylaminoethyl ethylphosphonothiolate (CAS 162085-92-9)

InChI

InChI=1S/C9H22NO2PS/c1-6-13(11,12-9(2)3)14-8-7-10(4)5/h9H,6-8H2,1-5H3

InChI Key

BIMXZYDFIXDYDT-UHFFFAOYSA-N

Formula

C9H22NO2PS

SMILES

CCP(=O)(OC(C)C)SCCN(C)C

Molecular Weight¹

239.31

CAS

162085-92-9

Other Names

• Ethyl-phosphonothioic acid S-(2-dimethylamino-ethyl) ester O-isopropyl 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	0.5032		Relay (1.0) Calculated Property
ΔfG°	-147.28	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-464.23	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	68.42	kJ/mol	Relay (1.0) Calculated Property
IE	8.12	eV	Relay (1.0) Calculated Property
log10WS	-0.74		Relay (1.0) Calculated Property
logPoct/wat	2.919		Crippen Calculated Property
McVol	196.200	ml/mol	McGowan Calculated Property
Pc	1996.81	kPa	Relay (1.0-beta) Calculated Property
Inp	[1532.00; 1532.40]
Inp	1532.00		NIST
Inp	1532.40		NIST
Inp	1532.00		NIST
Inp	1532.00		NIST
Tboil	545.36	K	Relay (1.0) Calculated Property
Tc	694.90	K	Relay (1.0) Calculated Property
Tfus	249.98	K	Relay (1.0) Calculated Property
Vc	0.716	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to O-Isopropyl S-2-dimethylaminoethyl ethylphosphonothiolate.

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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