Chemical Properties of 3-Fluoro-4-trifluoromethylbenzoic acid, 3-methylbutyl ester

InChI

InChI=1S/C13H14F4O2/c1-8(2)5-6-19-12(18)9-3-4-10(11(14)7-9)13(15,16)17/h3-4,7-8H,5-6H2,1-2H3

InChI Key

MQAVINCZLSZCPQ-UHFFFAOYSA-N

Formula

C13H14F4O2

SMILES

CC(C)CCOC(=O)c1ccc(C(F)(F)F)c(F)c1

Molecular Weight¹

278.24

• 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°	-861.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-1141.33	kJ/mol	Joback Calculated Property
ΔfusH°	26.86	kJ/mol	Joback Calculated Property
ΔvapH°	52.34	kJ/mol	Joback Calculated Property
log10WS	-4.58		Crippen Calculated Property
logPoct/wat	4.047		Crippen Calculated Property
McVol	184.790	ml/mol	McGowan Calculated Property
Pc	1937.24	kPa	Joback Calculated Property
Inp	[1415.00; 1415.00]
Inp	1415.00		NIST
Inp	1415.00		NIST
Tboil	603.18	K	Joback Calculated Property
Tc	788.04	K	Joback Calculated Property
Tfus	349.67	K	Joback Calculated Property
Vc	0.735	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[478.78; 549.87]	J/mol×K	[603.18; 788.04]
Cp,gas	478.78	J/mol×K	603.18	Joback Calculated Property
Cp,gas	492.48	J/mol×K	633.99	Joback Calculated Property
Cp,gas	505.40	J/mol×K	664.80	Joback Calculated Property
Cp,gas	517.57	J/mol×K	695.61	Joback Calculated Property
Cp,gas	529.02	J/mol×K	726.42	Joback Calculated Property
Cp,gas	539.78	J/mol×K	757.23	Joback Calculated Property
Cp,gas	549.87	J/mol×K	788.04	Joback Calculated Property

Similar Compounds

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

Sources

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

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