Chemical Properties of 2,5-Di(trifluoromethyl)benzoic acid, isobutyl ester

InChI

InChI=1S/C13H12F6O2/c1-7(2)6-21-11(20)9-5-8(12(14,15)16)3-4-10(9)13(17,18)19/h3-5,7H,6H2,1-2H3

InChI Key

FIGJSQCQCQNPTL-UHFFFAOYSA-N

Formula

C13H12F6O2

SMILES

CC(C)COC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F

Molecular Weight¹

314.22

• 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°	-1247.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-1542.30	kJ/mol	Joback Calculated Property
ΔfusH°	25.61	kJ/mol	Joback Calculated Property
ΔvapH°	49.41	kJ/mol	Joback Calculated Property
log10WS	-4.94		Crippen Calculated Property
logPoct/wat	4.537		Crippen Calculated Property
McVol	188.330	ml/mol	McGowan Calculated Property
Pc	1821.61	kPa	Joback Calculated Property
Inp	[1233.00; 1233.00]
Inp	1233.00		NIST
Inp	1233.00		NIST
Tboil	598.49	K	Joback Calculated Property
Tc	777.41	K	Joback Calculated Property
Tfus	353.27	K	Joback Calculated Property
Vc	0.759	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[498.28; 565.70]	J/mol×K	[598.49; 777.41]
Cp,gas	498.28	J/mol×K	598.49	Joback Calculated Property
Cp,gas	511.43	J/mol×K	628.31	Joback Calculated Property
Cp,gas	523.77	J/mol×K	658.13	Joback Calculated Property
Cp,gas	535.33	J/mol×K	687.95	Joback Calculated Property
Cp,gas	546.14	J/mol×K	717.77	Joback Calculated Property
Cp,gas	556.26	J/mol×K	747.59	Joback Calculated Property
Cp,gas	565.70	J/mol×K	777.41	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Di(trifluoromethyl)benzoic acid, isobutyl ester.

Sources

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

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