Chemical Properties of Phthalic acid, di(4-trifluoromethoxybenzyl) ester

InChI

InChI=1S/C24H16F6O6/c25-23(26,27)35-17-9-5-15(6-10-17)13-33-21(31)19-3-1-2-4-20(19)22(32)34-14-16-7-11-18(12-8-16)36-24(28,29)30/h1-12H,13-14H2

InChI Key

OZSCVQWMOWYDAV-UHFFFAOYSA-N

Formula

C24H16F6O6

SMILES

O=C(OCc1ccc(OC(F)(F)F)cc1)c1ccccc1C(=O)OCc1ccc(OC(F)(F)F)cc1

Molecular Weight¹

514.37

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-2000.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.64	kJ/mol	Joback Calculated Property
ΔvapH°	117.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.95	eV	Relay (1.0) Calculated Property
log10WS	-7.43		Relay (1.0) Calculated Property
logPoct/wat	6.198		Crippen Calculated Property
McVol	314.980	ml/mol	McGowan Calculated Property
Pc	1248.61	kPa	Joback Calculated Property
Inp	[2630.00; 2630.00]
Inp	2630.00		NIST
Inp	2630.00		NIST
Tboil	709.29	K	Relay (1.0) Calculated Property
Tfus	324.34	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[460.25; 991.39]	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			1.16720e+01
Coefficient B			1.95500e+00
Coefficient C			-1.20508e-03
Coefficient D			2.29800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	460.25	J/mol×K	273.00	Calculated Property
Cp,gas	562.66	J/mol×K	353.78	Calculated Property
Cp,gas	652.52	J/mol×K	434.56	Calculated Property
Cp,gas	730.57	J/mol×K	515.33	Calculated Property
Cp,gas	797.52	J/mol×K	596.11	Calculated Property
Cp,gas	854.12	J/mol×K	676.89	Calculated Property
Cp,gas	901.07	J/mol×K	757.67	Calculated Property
Cp,gas	939.12	J/mol×K	838.44	Calculated Property
Cp,gas	968.98	J/mol×K	919.22	Calculated Property
Cp,gas	991.39	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, di(4-trifluoromethoxybenzyl) ester.

Sources

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

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