Chemical Properties of Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, ethyl ester (CAS 77207-01-3)

InChI

InChI=1S/C16H11ClF3NO5/c1-2-25-15(22)11-8-10(4-5-13(11)21(23)24)26-14-6-3-9(7-12(14)17)16(18,19)20/h3-8H,2H2,1H3

InChI Key

ZXYLZOBDCIFSPF-UHFFFAOYSA-N

Formula

C16H11ClF3NO5

SMILES

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

Molecular Weight¹

389.71

CAS

77207-01-3

Other Names

• Ethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate
• Acifluorfen, ethyl ester

• 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	0.8551		Relay (1.0) Calculated Property
ΔfG°	-626.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-1030.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.08	kJ/mol	Joback Calculated Property
ΔvapH°	100.70	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-6.52		Relay (1.0) Calculated Property
logPoct/wat	5.236		Crippen Calculated Property
McVol	237.060	ml/mol	McGowan Calculated Property
Pc	1950.95	kPa	Joback Calculated Property
Inp	[2304.00; 2304.00]
Inp	2304.00		NIST
Inp	2304.00		NIST
Tboil	642.95	K	Relay (1.0) Calculated Property
Tc	927.21	K	Relay (1.0) Calculated Property
Tfus	349.62	K	Relay (1.0) Calculated Property
Vc	0.842	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[681.75; 721.07]	J/mol×K	[921.32; 1159.34]
Cp,gas	681.75	J/mol×K	921.32	Joback Calculated Property
Cp,gas	690.87	J/mol×K	960.99	Joback Calculated Property
Cp,gas	698.90	J/mol×K	1000.66	Joback Calculated Property
Cp,gas	705.88	J/mol×K	1040.33	Joback Calculated Property
Cp,gas	711.87	J/mol×K	1080.00	Joback Calculated Property
Cp,gas	716.92	J/mol×K	1119.67	Joback Calculated Property
Cp,gas	721.07	J/mol×K	1159.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, ethyl ester.

Sources

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

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