Chemical Properties of Terephthalic acid, di(1,1,1-trifluoroprop-2-yl) ester

InChI

InChI=1S/C14H12F6O4/c1-7(13(15,16)17)23-11(21)9-3-5-10(6-4-9)12(22)24-8(2)14(18,19)20/h3-8H,1-2H3

InChI Key

YTIGQNXXAYLTFS-UHFFFAOYSA-N

Formula

C14H12F6O4

SMILES

CC(OC(=O)c1ccc(C(=O)OC(C)C(F)(F)F)cc1)C(F)(F)F

Molecular Weight¹

358.23

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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°	31.01	kJ/mol	Joback Calculated Property
IE	10.24	eV	Relay (1.0) Calculated Property
log10WS	-5.03		Relay (1.0) Calculated Property
logPoct/wat	3.902		Crippen Calculated Property
McVol	209.860	ml/mol	McGowan Calculated Property
Inp	[1593.00; 1593.00]
Inp	1593.00		NIST
Inp	1593.00		NIST
Tboil	540.97	K	Relay (1.0) Calculated Property
Tfus	353.81	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 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[585.26; 649.09]	J/mol×K	[656.30; 838.20]
Cp,gas	585.26	J/mol×K	656.30	Joback Calculated Property
Cp,gas	598.13	J/mol×K	686.62	Joback Calculated Property
Cp,gas	610.06	J/mol×K	716.93	Joback Calculated Property
Cp,gas	621.08	J/mol×K	747.25	Joback Calculated Property
Cp,gas	631.24	J/mol×K	777.57	Joback Calculated Property
Cp,gas	640.56	J/mol×K	807.88	Joback Calculated Property
Cp,gas	649.09	J/mol×K	838.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, di(1,1,1-trifluoroprop-2-yl) 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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