Chemical Properties of O-Ethyl S-2-dimethylaminoethyl methylphosphonothiolate (CAS 20820-80-8)

InChI

InChI=1S/C7H18NO2PS/c1-5-10-11(4,9)12-7-6-8(2)3/h5-7H2,1-4H3

InChI Key

PKDYQTANBZBIRM-UHFFFAOYSA-N

Formula

C7H18NO2PS

SMILES

CCOP(C)(=O)SCCN(C)C

Molecular Weight¹

211.26

CAS

20820-80-8

Other Names

• S-[2-(Dimethylamino)ethyl] O-ethyl methylphosphonothioate
• Methyl-phosphonothioic acid S-(2-dimethylamino-ethyl) ester O-ethyl ester
• Medemo

• 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	0.4558		Relay (1.0) Calculated Property
ΔfG°	-133.61	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-415.72	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	64.32	kJ/mol	Relay (1.0) Calculated Property
IE	8.18	eV	Relay (1.0) Calculated Property
log10WS	-0.20		Relay (1.0) Calculated Property
logPoct/wat	2.141		Crippen Calculated Property
McVol	168.020	ml/mol	McGowan Calculated Property
Pc	2348.83	kPa	Relay (1.0-beta) Calculated Property
Inp	[1442.00; 1442.50]
Inp	1442.00		NIST
Inp	1442.50		NIST
Inp	1442.00		NIST
Tboil	541.07	K	Relay (1.0) Calculated Property
Tc	686.28	K	Relay (1.0) Calculated Property
Tfus	255.69	K	Relay (1.0) Calculated Property
Vc	0.621	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to O-Ethyl S-2-dimethylaminoethyl methylphosphonothiolate.

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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