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

• ω : Acentric Factor.
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8647		Relay (1.0) Calculated Property
ΔfG°	-728.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-1244.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.74	kJ/mol	Joback Calculated Property
ΔvapH°	97.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.47	eV	Relay (1.0) 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
Pc	1572.21	kPa	Joback Calculated Property
Inp	[2761.00; 2761.00]
Inp	2761.00		NIST
Inp	2761.00		NIST
Tboil	655.28	K	Relay (1.0) Calculated Property
Tc	870.21	K	Relay (1.0) Calculated Property
Tfus	345.02	K	Relay (1.0) Calculated Property
Vc	0.972	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[803.98; 865.51]	J/mol×K	[867.04; 1083.12]
Cp,gas	803.98	J/mol×K	867.04	Joback Calculated Property
Cp,gas	816.95	J/mol×K	903.05	Joback Calculated Property
Cp,gas	828.77	J/mol×K	939.07	Joback Calculated Property
Cp,gas	839.48	J/mol×K	975.08	Joback Calculated Property
Cp,gas	849.14	J/mol×K	1011.10	Joback Calculated Property
Cp,gas	857.80	J/mol×K	1047.11	Joback Calculated Property
Cp,gas	865.51	J/mol×K	1083.12	Joback Calculated Property

Similar Compounds

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

Sources

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

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