Chemical Properties of 2-Butenoic acid, 3-[[(ethylamino)methoxyphosphinothioyl]oxy]-, 1-methylethyl ester, (E)- (CAS 31218-83-4)

InChI

InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+

InChI Key

BZNDWPRGXNILMS-VQHVLOKHSA-N

Formula

C10H20NO4PS

SMILES

CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C

Molecular Weight¹

281.31

CAS

31218-83-4

Other Names

• (E)-1-Methylethyl 3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate
• (E)-1-Metiletil-3-(((etilamino)metoxifosfinotiol)oxi)-2-butenoato
• (E)-3-[[(Ethylamino)methoxyphosphinothioyl]oxy]-2-butenoic acid 1-methyl-ethyl ester
• (E)-O-2-Isopropoxy-carbonyl-1-methylvinyl O-methyl ethylphosphoramidothioate
• 1-Methylethyl (E)-3-(((ethylamino)methoxyphosphinothioyl)oxy)-2-butenoate
• 2-Butenoic acid, 3-(((ethylamino)methoxyphosphinothioyl)oxy)-, isopropyl ester, (E)-
• Blotic
• Crotonic acid, 3-hydroxy-, isopropyl ester, O-ester with O-methyl ethylphosphoramidothioate, (E)-
• Deadmag
• E-Propetamphos
• ENT 27989
• Isopropyl (2E)-3-([(ethylamino)(methoxy)phosphorothioyl]oxy)-2-butenoate
• O-(1-Isopropoxycarbonyl-1-propen-2-yl)-O-methyl N-ethyl-phosphoramidothionate
• OMS 1502
• Propetamphos
• SAN 322I
• SAN 52139
• Safrotin S 200
• Sandoz 52139
• TSAR
• VEL 4283
• trans-isopropyl-3-[[(ethylamino)methoxyfosfinothioyl]oxy]crotonate

• 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	0.6142		Relay (1.0) Calculated Property
ΔfG°	-320.89	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-774.23	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	81.75	kJ/mol	Relay (1.0) Calculated Property
IE	8.40	eV	Relay (1.0) Calculated Property
log10WS	[-3.41; -3.41]
log10WS	-3.41		Aq. Solubility Prediction
log10WS	-3.41		Estimated Solubility
logPoct/wat	2.339		Crippen Calculated Property
McVol	213.430	ml/mol	McGowan Calculated Property
Pc	1678.94	kPa	Relay (1.0-beta) Calculated Property
Inp	[1774.00; 1779.00]
Inp	1774.00		NIST
Inp	1779.00		NIST
Inp	1777.00		NIST
Inp	1777.00		NIST
Inp	1774.00		NIST
Tboil	565.02	K	Relay (1.0) Calculated Property
Tc	741.77	K	Relay (1.0) Calculated Property
Tfus	282.63	K	Relay (1.0) Calculated Property
Vc	0.768	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-Butenoic acid, 3-[[(ethylamino)methoxyphosphinothioyl]oxy]-, 1-methylethyl ester, (E)-.

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
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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