Chemical Properties of 5-Fluoro-2-trifluoromethylbenzoic acid, isobutyl ester

InChI

InChI=1S/C12H12F4O2/c1-7(2)6-18-11(17)9-5-8(13)3-4-10(9)12(14,15)16/h3-5,7H,6H2,1-2H3

InChI Key

RSLDLLGADADOLD-UHFFFAOYSA-N

Formula

C12H12F4O2

SMILES

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

Molecular Weight¹

264.22

• 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°	-869.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-1120.69	kJ/mol	Joback Calculated Property
ΔfusH°	24.27	kJ/mol	Joback Calculated Property
ΔvapH°	50.11	kJ/mol	Joback Calculated Property
log10WS	-4.16		Crippen Calculated Property
logPoct/wat	3.657		Crippen Calculated Property
McVol	170.700	ml/mol	McGowan Calculated Property
Pc	2111.94	kPa	Joback Calculated Property
Inp	[1261.00; 1261.00]
Inp	1261.00		NIST
Inp	1261.00		NIST
Tboil	580.30	K	Joback Calculated Property
Tc	767.10	K	Joback Calculated Property
Tfus	338.40	K	Joback Calculated Property
Vc	0.678	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[429.87; 497.75]	J/mol×K	[580.30; 767.10]
Cp,gas	429.87	J/mol×K	580.30	Joback Calculated Property
Cp,gas	442.97	J/mol×K	611.43	Joback Calculated Property
Cp,gas	455.32	J/mol×K	642.57	Joback Calculated Property
Cp,gas	466.95	J/mol×K	673.70	Joback Calculated Property
Cp,gas	477.88	J/mol×K	704.83	Joback Calculated Property
Cp,gas	488.14	J/mol×K	735.97	Joback Calculated Property
Cp,gas	497.75	J/mol×K	767.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to 5-Fluoro-2-trifluoromethylbenzoic acid, isobutyl ester.

Sources

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

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