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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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°	46.66	kJ/mol	Joback 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
Inp	[2304.00; 2304.00]
Inp	2304.00		NIST
Inp	2304.00		NIST
Tboil	642.95	K	Relay (1.0) Calculated Property
Tfus	347.48	K	Relay (1.0) Calculated Property

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[336.04; 699.36]	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			4.08210e+01
Coefficient B			1.27738e+00
Coefficient C			-7.55040e-04
Coefficient D			1.36200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	336.04	J/mol×K	273.00	Calculated Property
Cp,gas	404.26	J/mol×K	353.78	Calculated Property
Cp,gas	464.51	J/mol×K	434.56	Calculated Property
Cp,gas	517.22	J/mol×K	515.33	Calculated Property
Cp,gas	562.83	J/mol×K	596.11	Calculated Property
Cp,gas	601.76	J/mol×K	676.89	Calculated Property
Cp,gas	634.45	J/mol×K	757.67	Calculated Property
Cp,gas	661.33	J/mol×K	838.44	Calculated Property
Cp,gas	682.82	J/mol×K	919.22	Calculated Property
Cp,gas	699.36	J/mol×K	1000.00	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)
• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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