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

• 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	[1362.00; 1362.00]
Inp	1362.00		NIST
Inp	1362.00		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 2-Fluoro-3-trifluoromethylbenzoic acid, neopentyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.