Chemical Properties of 3-Fluoro-5-trifluoromethylbenzoic acid, neopentyl ester

InChI

InChI=1S/C13H14F4O2/c1-12(2,3)7-19-11(18)8-4-9(13(15,16)17)6-10(14)5-8/h4-6H,7H2,1-3H3

InChI Key

SGHDTNDWCXOFSQ-UHFFFAOYSA-N

Formula

C13H14F4O2

SMILES

CC(C)(C)COC(=O)c1cc(F)cc(C(F)(F)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°	-855.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-1144.80	kJ/mol	Joback Calculated Property
ΔfusH°	22.97	kJ/mol	Joback Calculated Property
ΔvapH°	51.43	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	1956.14	kPa	Joback Calculated Property
Inp	[1248.00; 1248.00]
Inp	1248.00		NIST
Inp	1248.00		NIST
Tboil	600.39	K	Joback Calculated Property
Tc	791.41	K	Joback Calculated Property
Tfus	367.09	K	Joback Calculated Property
Vc	0.730	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[481.60; 553.33]	J/mol×K	[600.39; 791.41]
Cp,gas	481.60	J/mol×K	600.39	Joback Calculated Property
Cp,gas	495.65	J/mol×K	632.23	Joback Calculated Property
Cp,gas	508.79	J/mol×K	664.06	Joback Calculated Property
Cp,gas	521.09	J/mol×K	695.90	Joback Calculated Property
Cp,gas	532.59	J/mol×K	727.74	Joback Calculated Property
Cp,gas	543.32	J/mol×K	759.58	Joback Calculated Property
Cp,gas	553.33	J/mol×K	791.41	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-5-trifluoromethylbenzoic acid, neopentyl ester.

Sources

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

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