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

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

• 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_fusH : Enthalpy of fusion at a given temperature (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	0.9489		Relay (1.0) Calculated Property
ΔfG°	-675.41	kJ/mol	Joback Calculated Property
ΔfH°gas	-1004.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.80	kJ/mol	Joback Calculated Property
ΔvapH°	116.68	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) 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
Pc	2595.13	kPa	Joback Calculated Property
Inp	[2903.00; 2903.00]
Inp	2903.00		NIST
Inp	2903.00		NIST
Tboil	628.84	K	Relay (1.0) Calculated Property
Tc	951.30	K	Relay (1.0) Calculated Property
Tfus	437.48 ± 0.20	K	NIST
Vc	0.727	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[586.60; 616.59]	J/mol×K	[945.32; 1179.69]
Cp,gas	586.60	J/mol×K	945.32	Joback Calculated Property
Cp,gas	593.30	J/mol×K	984.38	Joback Calculated Property
Cp,gas	599.24	J/mol×K	1023.44	Joback Calculated Property
Cp,gas	604.47	J/mol×K	1062.50	Joback Calculated Property
Cp,gas	609.07	J/mol×K	1101.56	Joback Calculated Property
Cp,gas	613.09	J/mol×K	1140.63	Joback Calculated Property
Cp,gas	616.59	J/mol×K	1179.69	Joback Calculated Property
ΔfusH	37.67	kJ/mol	436.60	NIST

Similar Compounds

Find more compounds similar to Acifluorfen.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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