Chemical Properties of 6-Fluoro-3-trifluoromethylbenzoic acid, 4-isopropylphenyl ester

InChI

InChI=1S/C17H14F4O2/c1-10(2)11-3-6-13(7-4-11)23-16(22)14-9-12(17(19,20)21)5-8-15(14)18/h3-10H,1-2H3

InChI Key

XVUNPYRVBMYIPV-UHFFFAOYSA-N

Formula

C17H14F4O2

SMILES

CC(C)c1ccc(OC(=O)c2cc(C(F)(F)F)ccc2F)cc1

Molecular Weight¹

326.29

Other Names

• 6-Fluoro-3-trifluorobenzoic acid, 4-isopropylphenyl ester

• 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°	-724.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-998.83	kJ/mol	Joback Calculated Property
ΔfusH°	30.87	kJ/mol	Joback Calculated Property
ΔvapH°	64.18	kJ/mol	Joback Calculated Property
log10WS	-6.18		Crippen Calculated Property
logPoct/wat	5.187		Crippen Calculated Property
McVol	217.390	ml/mol	McGowan Calculated Property
Pc	1826.28	kPa	Joback Calculated Property
Inp	[1899.00; 1899.00]
Inp	1899.00		NIST
Inp	1899.00		NIST
Tboil	726.36	K	Joback Calculated Property
Tc	936.57	K	Joback Calculated Property
Tfus	433.69	K	Joback Calculated Property
Vc	0.851	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[603.82; 673.13]	J/mol×K	[726.36; 936.57]
Cp,gas	603.82	J/mol×K	726.36	Joback Calculated Property
Cp,gas	617.80	J/mol×K	761.39	Joback Calculated Property
Cp,gas	630.73	J/mol×K	796.43	Joback Calculated Property
Cp,gas	642.68	J/mol×K	831.46	Joback Calculated Property
Cp,gas	653.70	J/mol×K	866.50	Joback Calculated Property
Cp,gas	663.83	J/mol×K	901.53	Joback Calculated Property
Cp,gas	673.13	J/mol×K	936.57	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Fluoro-3-trifluoromethylbenzoic acid, 4-isopropylphenyl ester.

Sources

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

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