Chemical Properties of Acifluorfen (CAS 50594-66-6)

InChI

InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

InChI Key

NUFNQYOELLVIPL-UHFFFAOYSA-N

Formula

C14H7ClF3NO5

SMILES

O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]

Molecular Weight¹

361.66

CAS

50594-66-6

Other Names

• 5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
• 62476-59-9 (sodium salt)
• Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-
• Tackle

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	47.26	kJ/mol	Joback Calculated Property
log10WS	-5.58		Relay (1.0) Calculated Property
logPoct/wat	4.758		Crippen Calculated Property
McVol	208.880	ml/mol	McGowan Calculated Property
Inp	[2903.00; 2903.00]
Inp	2903.00		NIST
Inp	2903.00		NIST
Tboil	628.84	K	Relay (1.0) Calculated Property
Tfus	[423.15; 437.48]	K
Tfus	423.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	437.48 ± 0.20	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[290.90; 598.85]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.18300e+01
Coefficient B			1.19296e+00
Coefficient C			-8.13440e-04
Coefficient D			1.97500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	290.90	J/mol×K	273.00	Calculated Property
Cp,gas	350.81	J/mol×K	353.78	Calculated Property
Cp,gas	402.84	J/mol×K	434.56	Calculated Property
Cp,gas	447.61	J/mol×K	515.33	Calculated Property
Cp,gas	485.75	J/mol×K	596.11	Calculated Property
Cp,gas	517.88	J/mol×K	676.89	Calculated Property
Cp,gas	544.64	J/mol×K	757.67	Calculated Property
Cp,gas	566.63	J/mol×K	838.44	Calculated Property
Cp,gas	584.49	J/mol×K	919.22	Calculated Property
Cp,gas	598.85	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Acifluorfen.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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