Chemical Properties of Benfluralin (CAS 1861-40-1)

InChI

InChI=1S/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

InChI Key

SMDHCQAYESWHAE-UHFFFAOYSA-N

Formula

C13H16F3N3O4

SMILES

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

Molecular Weight¹

335.28

CAS

1861-40-1

Other Names

• Balan
• Balfin
• Banafine
• Benalan
• Benefex
• Benefin
• Benephin
• Benfluraline
• Benzenamine, N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)-
• Bethrodine
• Binnell
• Blulan
• Bonalan
• Carpidor
• EL-110
• Emblem
• Flubalex
• L 54521
• N-Butyl-2,6-dinitro-N-ethyl-4-trifluoromethylaniline
• N-Butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)benzenamine
• N-Butyl-N-ethyl-2,6-dinitro-4-trifluoromethylaniline
• N-Butyl-N-ethyl-«alpha»,«alpha»,«alpha»-trifluoro-2,6-dinitro-p-toluidine
• N-Butyl-N-ethyl-«alpha»,«alpha»,«alpha»-trifluoro-2,6-dinitro-p-toluidine
• Quilan
• p-Toluidine, N-butyl-N-ethyl-«alpha»,«alpha»,«alpha»-trifluoro-2,6-dinitro-
• p-Toluidine, N-butyl-N-ethyl-«alpha»,«alpha»,«alpha»-trifluoro-2,6-dinitro-
• «alpha»,«alpha»,«alpha»-Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine
• «alpha»,«alpha»,«alpha»-Trifluoro-2,6-dinitro-N,N-ethylbutyl-p-toluidine

• 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_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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
ΔfG°	-257.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-660.60	kJ/mol	Joback Calculated Property
ΔfusH°	49.87	kJ/mol	Joback Calculated Property
ΔvapH°	80.27	kJ/mol	Joback Calculated Property
log10WS	[-5.53; -5.53]
log10WS	-5.53		Aq. Sol...
log10WS	-5.53		Estimat...
logPoct/wat	4.148		Crippen Calculated Property
McVol	220.400	ml/mol	McGowan Calculated Property
Pc	1933.83	kPa	Joback Calculated Property
Inp	[1665.00; 1704.00]
Inp	1672.00		NIST
Inp	Outlier 1704.00		NIST
Inp	1670.00		NIST
Inp	1672.00		NIST
Inp	1676.00		NIST
Inp	1679.00		NIST
Inp	1668.00		NIST
Inp	1670.00		NIST
Inp	1665.00		NIST
Tboil	849.16	K	Joback Calculated Property
Tc	1073.60	K	Joback Calculated Property
Tfus	338.72 ± 0.20	K	NIST
Vc	0.880	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[673.72; 731.90]	J/mol×K	[849.16; 1073.60]
Cp,gas	673.72	J/mol×K	849.16	Joback Calculated Property
Cp,gas	685.33	J/mol×K	886.57	Joback Calculated Property
Cp,gas	696.07	J/mol×K	923.97	Joback Calculated Property
Cp,gas	706.01	J/mol×K	961.38	Joback Calculated Property
Cp,gas	715.24	J/mol×K	998.78	Joback Calculated Property
Cp,gas	723.85	J/mol×K	1036.19	Joback Calculated Property
Cp,gas	731.90	J/mol×K	1073.60	Joback Calculated Property
ΔfusH	36.50	kJ/mol	338.50	NIST

Similar Compounds

Find more compounds similar to Benfluralin.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.