Chemical Properties of Terephthalic acid, isobutyl 2,3,5-trifluorobenzyl ester

InChI

InChI=1S/C19H17F3O4/c1-11(2)9-25-18(23)12-3-5-13(6-4-12)19(24)26-10-14-7-15(20)8-16(21)17(14)22/h3-8,11H,9-10H2,1-2H3

InChI Key

UQQMYMBPPZPIKJ-UHFFFAOYSA-N

Formula

C19H17F3O4

SMILES

CC(C)COC(=O)c1ccc(C(=O)OCc2cc(F)cc(F)c2F)cc1

Molecular Weight¹

366.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-759.31	kJ/mol	Joback Calculated Property
ΔfH°gas	-1091.52	kJ/mol	Joback Calculated Property
ΔfusH°	42.78	kJ/mol	Joback Calculated Property
ΔvapH°	80.56	kJ/mol	Joback Calculated Property
log10WS	-6.08		Crippen Calculated Property
logPoct/wat	4.274		Crippen Calculated Property
McVol	251.240	ml/mol	McGowan Calculated Property
Pc	1632.49	kPa	Joback Calculated Property
Inp	[2463.00; 2463.00]
Inp	2463.00		NIST
Inp	2463.00		NIST
Tboil	857.35	K	Joback Calculated Property
Tc	1069.18	K	Joback Calculated Property
Tfus	537.90	K	Joback Calculated Property
Vc	0.980	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[743.57; 801.87]	J/mol×K	[857.35; 1069.18]
Cp,gas	743.57	J/mol×K	857.35	Joback Calculated Property
Cp,gas	756.04	J/mol×K	892.66	Joback Calculated Property
Cp,gas	767.39	J/mol×K	927.96	Joback Calculated Property
Cp,gas	777.63	J/mol×K	963.27	Joback Calculated Property
Cp,gas	786.78	J/mol×K	998.57	Joback Calculated Property
Cp,gas	794.86	J/mol×K	1033.88	Joback Calculated Property
Cp,gas	801.87	J/mol×K	1069.18	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, isobutyl 2,3,5-trifluorobenzyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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