Chemical Properties of 2-Fluoro-3-trifluoromethylbenzoic acid, neopentyl ester

InChI

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

InChI Key

IZIXPXFSMDMXQW-UHFFFAOYSA-N

Formula

C13H14F4O2

SMILES

CC(C)(C)COC(=O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

278.24

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.6011		Relay (1.0) Calculated Property
ΔfG°	-855.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-1235.28	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.97	kJ/mol	Joback Calculated Property
ΔvapH°	62.01	kJ/mol	Relay (1.0) Calculated Property
IE	9.68	eV	Relay (1.0) Calculated Property
log10WS	-4.78		Relay (1.0) 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	[1362.00; 1362.00]
Inp	1362.00		NIST
Inp	1362.00		NIST
Tboil	520.19	K	Relay (1.0) Calculated Property
Tc	698.03	K	Relay (1.0) Calculated Property
Tfus	328.20	K	Relay (1.0) Calculated Property
Vc	0.689	m3/kmol	Relay (1.0) 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 2-Fluoro-3-trifluoromethylbenzoic acid, neopentyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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