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

InChI

InChI=1S/C13H14F4O2/c1-2-3-4-8-19-12(18)9-6-5-7-10(11(9)14)13(15,16)17/h5-7H,2-4,8H2,1H3

InChI Key

HWBPHIOHDRNZEX-UHFFFAOYSA-N

Formula

C13H14F4O2

SMILES

CCCCCOC(=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°	-858.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-1136.05	kJ/mol	Joback Calculated Property
ΔfusH°	30.38	kJ/mol	Joback Calculated Property
ΔvapH°	52.72	kJ/mol	Joback Calculated Property
log10WS	-4.82		Crippen Calculated Property
logPoct/wat	4.192		Crippen Calculated Property
McVol	184.790	ml/mol	McGowan Calculated Property
Pc	1923.67	kPa	Joback Calculated Property
Inp	[1481.00; 1481.00]
Inp	1481.00		NIST
Inp	1481.00		NIST
Tboil	603.62	K	Joback Calculated Property
Tc	785.28	K	Joback Calculated Property
Tfus	364.67	K	Joback Calculated Property
Vc	0.741	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[478.37; 548.24]	J/mol×K	[603.62; 785.28]
Cp,gas	478.37	J/mol×K	603.62	Joback Calculated Property
Cp,gas	491.78	J/mol×K	633.90	Joback Calculated Property
Cp,gas	504.45	J/mol×K	664.17	Joback Calculated Property
Cp,gas	516.41	J/mol×K	694.45	Joback Calculated Property
Cp,gas	527.67	J/mol×K	724.73	Joback Calculated Property
Cp,gas	538.27	J/mol×K	755.00	Joback Calculated Property
Cp,gas	548.24	J/mol×K	785.28	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-3-trifluoromethylbenzoic acid, pentyl ester.

Sources

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

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