Chemical Properties of Terephthalic acid, isobutyl 2,2,2-trifluoro-1-phenylethyl ester

InChI

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

InChI Key

JWWRFQFVRSKPIX-UHFFFAOYSA-N

Formula

C20H19F3O4

SMILES

CC(C)COC(=O)c1ccc(C(=O)OC(c2ccccc2)C(F)(F)F)cc1

Molecular Weight¹

380.36

• 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°	-721.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-1091.78	kJ/mol	Joback Calculated Property
ΔfusH°	35.60	kJ/mol	Joback Calculated Property
ΔvapH°	79.12	kJ/mol	Joback Calculated Property
log10WS	-6.13		Crippen Calculated Property
logPoct/wat	4.960		Crippen Calculated Property
McVol	265.330	ml/mol	McGowan Calculated Property
Pc	1601.28	kPa	Joback Calculated Property
Inp	[2308.00; 2308.00]
Inp	2308.00		NIST
Inp	2308.00		NIST
Tboil	861.62	K	Joback Calculated Property
Tc	1079.42	K	Joback Calculated Property
Tfus	499.03	K	Joback Calculated Property
Vc	1.018	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[805.75; 868.22]	J/mol×K	[861.62; 1079.42]
Cp,gas	805.75	J/mol×K	861.62	Joback Calculated Property
Cp,gas	818.95	J/mol×K	897.92	Joback Calculated Property
Cp,gas	830.95	J/mol×K	934.22	Joback Calculated Property
Cp,gas	841.82	J/mol×K	970.52	Joback Calculated Property
Cp,gas	851.61	J/mol×K	1006.82	Joback Calculated Property
Cp,gas	860.39	J/mol×K	1043.12	Joback Calculated Property
Cp,gas	868.22	J/mol×K	1079.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, isobutyl 2,2,2-trifluoro-1-phenylethyl ester.

Sources

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

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