Chemical Properties of Fluthiacet-methyl (CAS 117337-19-6)

InChI

InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3

InChI Key

ZCNQYNHDVRPZIH-UHFFFAOYSA-N

Formula

C15H15ClFN3O3S2

SMILES

COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl

Molecular Weight¹

403.88

CAS

117337-19-6

Other Names

• Acetic acid, 2-[[2-chloro-4-fluoro-5-[(tetrahydro-3-oxo-1H,3H-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl]thio]-, methyl 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	0.8291		Relay (... Calculated Property
ΔfG°	-58.38	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-456.82	kJ/mol	Relay (... Calculated Property
ΔvapH°	129.92	kJ/mol	Relay (... Calculated Property
IE	7.79	eV	Relay (... Calculated Property
log10WS	-5.17		Relay (... Calculated Property
logPoct/wat	2.795		Crippen Calculated Property
McVol	258.090	ml/mol	McGowan Calculated Property
Pc	2023.68	kPa	Relay (... Calculated Property ⚠️
Inp	[3244.00; 3244.00]
Inp	3244.00		NIST
Inp	3244.00		NIST
Tboil	696.16	K	Relay (... Calculated Property
Tc	1018.06	K	Relay (... Calculated Property
Tfus	424.65	K	Relay (... Calculated Property
Vc	0.919	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Fluthiacet-methyl.

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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