Chemical Properties of Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl isobutyl ester

InChI

InChI=1S/C20H18F4O4/c1-12(2)10-27-18(25)13-6-8-14(9-7-13)19(26)28-11-15-16(20(22,23)24)4-3-5-17(15)21/h3-9,12H,10-11H2,1-2H3

InChI Key

AYOMEMHRFOATOW-UHFFFAOYSA-N

Formula

C20H18F4O4

SMILES

CC(C)COC(=O)c1ccc(C(=O)OCc2c(F)cccc2C(F)(F)F)cc1

Molecular Weight¹

398.35

• 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°	-933.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-1305.55	kJ/mol	Joback Calculated Property
ΔfusH°	41.43	kJ/mol	Joback Calculated Property
ΔvapH°	80.01	kJ/mol	Joback Calculated Property
log10WS	-6.52		Crippen Calculated Property
logPoct/wat	5.014		Crippen Calculated Property
McVol	267.100	ml/mol	McGowan Calculated Property
Pc	1499.99	kPa	Joback Calculated Property
Inp	[2767.00; 2767.00]
Inp	2767.00		NIST
Inp	2767.00		NIST
Tboil	871.29	K	Joback Calculated Property
Tc	1082.89	K	Joback Calculated Property
Tfus	539.66	K	Joback Calculated Property
Vc	1.042	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[810.08; 869.07]	J/mol×K	[871.29; 1082.89]
Cp,gas	810.08	J/mol×K	871.29	Joback Calculated Property
Cp,gas	822.54	J/mol×K	906.56	Joback Calculated Property
Cp,gas	833.89	J/mol×K	941.82	Joback Calculated Property
Cp,gas	844.17	J/mol×K	977.09	Joback Calculated Property
Cp,gas	853.43	J/mol×K	1012.36	Joback Calculated Property
Cp,gas	861.72	J/mol×K	1047.62	Joback Calculated Property
Cp,gas	869.07	J/mol×K	1082.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, 2-fluoro-6-(trifluoromethyl)benzyl isobutyl ester.

Sources

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

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