Chemical Properties of Methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CAS 121325-44-8)

InChI

InChI=1S/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-5-12(10)20(22)23)25-13-6-8(15(17,18)19)2-4-11(13)16/h2-7H,1H3

InChI Key

QBFYBNCGOQKESJ-UHFFFAOYSA-N

Formula

C15H9ClF3NO5

SMILES

COC(=O)c1cc(Oc2cc(C(F)(F)F)ccc2Cl)ccc1[N+](=O)[O-]

Molecular Weight¹

375.68

CAS

121325-44-8

Other Names

• Methyl 5-[2-chloro-5-(trifluoromethyl)phenoxy]-2-nitrobenzoate

• 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

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	[314.83; 647.77]	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			4.17300e+01
Coefficient B			1.18238e+00
Coefficient C			-7.00640e-04
Coefficient D			1.24300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	314.83	J/mol×K	273.00	Calculated Property
Cp,gas	377.84	J/mol×K	353.78	Calculated Property
Cp,gas	433.43	J/mol×K	434.56	Calculated Property
Cp,gas	481.99	J/mol×K	515.33	Calculated Property
Cp,gas	523.92	J/mol×K	596.11	Calculated Property
Cp,gas	559.60	J/mol×K	676.89	Calculated Property
Cp,gas	589.44	J/mol×K	757.67	Calculated Property
Cp,gas	613.81	J/mol×K	838.44	Calculated Property
Cp,gas	633.13	J/mol×K	919.22	Calculated Property
Cp,gas	647.77	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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