Chemical Properties of 3-Trifluoromethylbenzoic acid, 2-isopropoxyphenyl ester

InChI

InChI=1S/C17H15F3O3/c1-11(2)22-14-8-3-4-9-15(14)23-16(21)12-6-5-7-13(10-12)17(18,19)20/h3-11H,1-2H3

InChI Key

CYSZZKZKHCEUOS-UHFFFAOYSA-N

Formula

C17H15F3O3

SMILES

CC(C)Oc1ccccc1OC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

324.30

• 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°	30.95	kJ/mol	Joback Calculated Property
log10WS	-4.61		Relay (1.0) Calculated Property
logPoct/wat	4.712		Crippen Calculated Property
McVol	221.490	ml/mol	McGowan Calculated Property
Inp	[1797.00; 1797.00]
Inp	1797.00		NIST
Inp	1797.00		NIST
Tboil	600.40	K	Relay (1.0) Calculated Property
Tfus	354.27	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	[311.27; 703.07]	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			-8.75000e+00
Coefficient B			1.39114e+00
Coefficient C			-8.47920e-04
Coefficient D			1.68600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	311.27	J/mol×K	273.00	Calculated Property
Cp,gas	384.75	J/mol×K	353.78	Calculated Property
Cp,gas	449.49	J/mol×K	434.56	Calculated Property
Cp,gas	506.04	J/mol×K	515.33	Calculated Property
Cp,gas	554.93	J/mol×K	596.11	Calculated Property
Cp,gas	596.69	J/mol×K	676.89	Calculated Property
Cp,gas	631.85	J/mol×K	757.67	Calculated Property
Cp,gas	660.94	J/mol×K	838.44	Calculated Property
Cp,gas	684.50	J/mol×K	919.22	Calculated Property
Cp,gas	703.07	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic acid, 2-isopropoxyphenyl 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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