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

InChI

InChI=1S/C13H14F4O2/c1-2-3-4-5-19-12(18)9-6-10(13(15,16)17)8-11(14)7-9/h6-8H,2-5H2,1H3

InChI Key

NBXUGBLMYJYDLF-UHFFFAOYSA-N

Formula

C13H14F4O2

SMILES

CCCCCOC(=O)c1cc(F)cc(C(F)(F)F)c1

Molecular Weight¹

278.24

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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
ω	0.6740		Relay (1.0) Calculated Property
ΔfusH°	31.96	kJ/mol	Joback Calculated Property
log10WS	-5.15		Relay (1.0) Calculated Property
logPoct/wat	4.192		Crippen Calculated Property
McVol	184.790	ml/mol	McGowan Calculated Property
Pc	1856.31	kPa	Joback Calculated Property
Inp	[1362.00; 1362.00]
Inp	1362.00		NIST
Inp	1362.00		NIST
Tboil	518.02	K	Relay (1.0) Calculated Property
Tc	715.55	K	Relay (1.0) Calculated Property
Tfus	280.43	K	Relay (1.0) Calculated Property
Vc	0.691	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[473.28; 544.51]	J/mol×K	[585.75; 765.00]
Cp,gas	473.28	J/mol×K	585.75	Joback Calculated Property
Cp,gas	487.00	J/mol×K	615.63	Joback Calculated Property
Cp,gas	499.96	J/mol×K	645.50	Joback Calculated Property
Cp,gas	512.16	J/mol×K	675.38	Joback Calculated Property
Cp,gas	523.63	J/mol×K	705.25	Joback Calculated Property
Cp,gas	534.41	J/mol×K	735.13	Joback Calculated Property
Cp,gas	544.51	J/mol×K	765.00	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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.
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