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

InChI

InChI=1S/C20H19F3O4/c1-13(2)11-26-18(24)15-5-7-16(8-6-15)19(25)27-12-14-3-9-17(10-4-14)20(21,22)23/h3-10,13H,11-12H2,1-2H3

InChI Key

CDVWOWSCKBQRHA-UHFFFAOYSA-N

Formula

C20H19F3O4

SMILES

CC(C)COC(=O)c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)cc1

Molecular Weight¹

380.36

• 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°	41.90	kJ/mol	Joback Calculated Property
log10WS	-5.66		Relay (1.0) Calculated Property
logPoct/wat	4.875		Crippen Calculated Property
McVol	265.330	ml/mol	McGowan Calculated Property
Inp	[2761.00; 2761.00]
Inp	2761.00		NIST
Inp	2761.00		NIST
Tboil	655.28	K	Relay (1.0) Calculated Property
Tfus	340.19	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	[375.84; 847.45]	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			-1.15680e+01
Coefficient B			1.68454e+00
Coefficient C			-1.02752e-03
Coefficient D			2.02000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	375.84	J/mol×K	273.00	Calculated Property
Cp,gas	464.73	J/mol×K	353.78	Calculated Property
Cp,gas	543.00	J/mol×K	434.56	Calculated Property
Cp,gas	611.30	J/mol×K	515.33	Calculated Property
Cp,gas	670.27	J/mol×K	596.11	Calculated Property
Cp,gas	720.54	J/mol×K	676.89	Calculated Property
Cp,gas	762.75	J/mol×K	757.67	Calculated Property
Cp,gas	797.55	J/mol×K	838.44	Calculated Property
Cp,gas	825.57	J/mol×K	919.22	Calculated Property
Cp,gas	847.45	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, isobutyl 4-(trifluoromethyl)benzyl 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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