Chemical Properties of Ethalfluralin (CAS 55283-68-6)

InChI

InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3

InChI Key

PTFJIKYUEPWBMS-UHFFFAOYSA-N

Formula

C13H14F3N3O4

SMILES

C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]

Molecular Weight¹

333.26

CAS

55283-68-6

Other Names

• Benzenamine, N-ethyl-N-(2-methyl-2-propen-1-yl)-2,6-dinitro-4-(trifluoromethyl)-
• Benzenamine, N-ethyl-N-(2-methyl-2-propenyl)-2,6-dinitro-4-(trifluoromethyl)-
• Buvilan
• EL 161
• Edge
• Ethafluralin
• N-Ethyl-N-(2-methyl-2-propenyl)-2,6-dinitro-4-(trifluoromethyl)benzenamine
• Sonalan
• p-Toluidine, 2,6-dinitro-N-ethyl-N-(2-methyl-2-propenyl)-«alpha»,«alpha»,«alpha»-trifluoro-
• p-Toluidine, 2,6-dinitro-N-ethyl-N-(2-methyl-2-propenyl)-«alpha»,«alpha»,«alpha»-trifluoro-

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.7887		Relay (1.0) Calculated Property
ΔfG°	-178.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-538.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.28	kJ/mol	Joback Calculated Property
ΔvapH°	82.08	kJ/mol	Relay (1.0) Calculated Property
IE	8.67	eV	Relay (1.0) Calculated Property
log10WS	[-6.12; -6.12]
log10WS	-6.12		Aq. Solubility Prediction
log10WS	-6.12		Estimated Solubility
logPoct/wat	3.924		Crippen Calculated Property
McVol	216.100	ml/mol	McGowan Calculated Property
Pc	2016.32	kPa	Joback Calculated Property
Inp	1648.00		NIST
Tboil	585.66	K	Relay (1.0) Calculated Property
Tc	852.30	K	Relay (1.0) Calculated Property
Tfus	328.65	K	Aq. Solubility Prediction
Vc	0.731	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[646.52; 702.84]	J/mol×K	[845.72; 1076.02]
Cp,gas	646.52	J/mol×K	845.72	Joback Calculated Property
Cp,gas	657.71	J/mol×K	884.10	Joback Calculated Property
Cp,gas	668.06	J/mol×K	922.49	Joback Calculated Property
Cp,gas	677.65	J/mol×K	960.87	Joback Calculated Property
Cp,gas	686.58	J/mol×K	999.25	Joback Calculated Property
Cp,gas	694.95	J/mol×K	1037.64	Joback Calculated Property
Cp,gas	702.84	J/mol×K	1076.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ethalfluralin.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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