Chemical Properties of Pyraclofos (CAS 77458-01-6)

InChI

InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3

InChI Key

QHGVXILFMXYDRS-UHFFFAOYSA-N

Formula

C14H18ClN2O3PS

SMILES

CCCSP(=O)(OCC)Oc1cnn(-c2ccc(Cl)cc2)c1

Molecular Weight¹

360.80

CAS

77458-01-6

Other Names

• Thiophosphoric acid, O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] ester, O,-ethyl ester, S-propyl ester
• 1-(4-Chlorophenyl)-4-(ethoxy-propylsulfanyl-phosphoryl)oxy-pyrazole
• O-[1-(4-Chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl phosphorothioate
• Phosphorothioic acid, O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl ester
• Starlet
• Boltage

• 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	0.7281		Relay (1.0) Calculated Property
ΔfG°	-46.54	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-383.30	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	110.26	kJ/mol	Relay (1.0) Calculated Property
IE	8.23	eV	Relay (1.0) Calculated Property
log10WS	-4.86		Relay (1.0) Calculated Property
logPoct/wat	5.192		Crippen Calculated Property
McVol	251.520	ml/mol	McGowan Calculated Property
Pc	1827.26	kPa	Relay (1.0-beta) Calculated Property
Inp	[2660.00; 2687.00]
Inp	2687.00		NIST
Inp	2660.00		NIST
Inp	2664.00		NIST
Tboil	692.50	K	Relay (1.0) Calculated Property
Tc	924.02	K	Relay (1.0) Calculated Property
Tfus	317.76	K	Relay (1.0) Calculated Property
Vc	0.913	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Pyraclofos.

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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