Chemical Properties of (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CAS 77501-63-4)

InChI

InChI=1S/C19H15ClF3NO7/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23/h4-10H,3H2,1-2H3

InChI Key

CONWAEURSVPLRM-UHFFFAOYSA-N

Formula

C19H15ClF3NO7

SMILES

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

Molecular Weight¹

461.78

CAS

77501-63-4

• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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	[415.71; 862.78]	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			6.18210e+01
Coefficient B			1.51350e+00
Coefficient C			-8.26840e-04
Coefficient D			1.14300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	415.71	J/mol×K	273.00	Calculated Property
Cp,gas	498.84	J/mol×K	353.78	Calculated Property
Cp,gas	572.76	J/mol×K	434.56	Calculated Property
Cp,gas	637.84	J/mol×K	515.33	Calculated Property
Cp,gas	694.43	J/mol×K	596.11	Calculated Property
Cp,gas	742.90	J/mol×K	676.89	Calculated Property
Cp,gas	783.61	J/mol×K	757.67	Calculated Property
Cp,gas	816.92	J/mol×K	838.44	Calculated Property
Cp,gas	843.19	J/mol×K	919.22	Calculated Property
Cp,gas	862.78	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

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

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