Chemical Properties of Terephthalic acid, ethyl 4-(trifluoromethyl)benzyl ester

InChI

InChI=1S/C18H15F3O4/c1-2-24-16(22)13-5-7-14(8-6-13)17(23)25-11-12-3-9-15(10-4-12)18(19,20)21/h3-10H,2,11H2,1H3

InChI Key

XLWXLFZQZVFFLV-UHFFFAOYSA-N

Formula

C18H15F3O4

SMILES

CCOC(=O)c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)cc1

Molecular Weight¹

352.30

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8066		Relay (1.0) Calculated Property
ΔfusH°	40.24	kJ/mol	Joback Calculated Property
ΔvapH°	99.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.43	eV	Relay (1.0) Calculated Property
log10WS	-5.16		Relay (1.0) Calculated Property
logPoct/wat	4.239		Crippen Calculated Property
McVol	237.150	ml/mol	McGowan Calculated Property
Pc	1707.53	kPa	Joback Calculated Property
Inp	[2607.00; 2607.00]
Inp	2607.00		NIST
Inp	2607.00		NIST
Tboil	638.33	K	Relay (1.0) Calculated Property
Tc	856.12	K	Relay (1.0) Calculated Property
Tfus	328.93	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[333.73; 743.73]	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			-8.06800e+00
Coefficient B			1.48862e+00
Coefficient C			-9.15520e-04
Coefficient D			1.78700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	333.73	J/mol×K	273.00	Calculated Property
Cp,gas	411.90	J/mol×K	353.78	Calculated Property
Cp,gas	480.60	J/mol×K	434.56	Calculated Property
Cp,gas	540.39	J/mol×K	515.33	Calculated Property
Cp,gas	591.84	J/mol×K	596.11	Calculated Property
Cp,gas	635.51	J/mol×K	676.89	Calculated Property
Cp,gas	671.97	J/mol×K	757.67	Calculated Property
Cp,gas	701.79	J/mol×K	838.44	Calculated Property
Cp,gas	725.52	J/mol×K	919.22	Calculated Property
Cp,gas	743.73	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, ethyl 4-(trifluoromethyl)benzyl ester.

Sources

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

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