Chemical Properties of Phosphonothioic acid, methyl-, S-(2-(diethylamino)ethyl) O-ethyl ester (CAS 21770-86-5)

InChI

InChI=1S/C9H22NO2PS/c1-5-10(6-2)8-9-14-13(4,11)12-7-3/h5-9H2,1-4H3

InChI Key

BKWMHKJLXIRTAI-UHFFFAOYSA-N

Formula

C9H22NO2PS

SMILES

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

Molecular Weight¹

239.31

CAS

21770-86-5

Other Names

• S-2-Diethylaminoethyl-O-ethylester kyseliny methylthiofosfonove
• Edemo
• Edemo 3
• O-Ethyl S-2-(diethylamino)ethyl methylphosphonothiolate
• S-[2-(Diethylamino)ethyl] O-ethyl methylphosphonothioate
• Methyl-phosphonothioic acid S-(2-diethylamino-ethyl) ester O-ethyl ester
• VM

• 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	0.5153		Relay (... Calculated Property
ΔfG°	-126.10	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-488.10	kJ/mol	Relay (... Calculated Property
ΔvapH°	70.97	kJ/mol	Relay (... Calculated Property
IE	8.20	eV	Relay (... Calculated Property
log10WS	-0.72		Relay (... Calculated Property
logPoct/wat	2.921		Crippen Calculated Property
McVol	196.200	ml/mol	McGowan Calculated Property
Pc	2088.39	kPa	Relay (... Calculated Property ⚠️
Inp	[1594.00; 1594.50]
Inp	1594.00		NIST
Inp	1594.50		NIST
Inp	1594.00		NIST
Inp	1594.50		NIST
Tboil	563.71	K	Relay (... Calculated Property
Tc	701.72	K	Relay (... Calculated Property
Tfus	233.11	K	Relay (... Calculated Property
Vc	0.710	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Phosphonothioic acid, methyl-, S-(2-(diethylamino)ethyl) O-ethyl 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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