Chemical Properties of 3-Chloro-2-fluorobenzoic acid, 3,5-difluophenyl ester

InChI

InChI=1S/C13H6ClF3O2/c14-11-3-1-2-10(12(11)17)13(18)19-9-5-7(15)4-8(16)6-9/h1-6H

InChI Key

AFHBXBRIHLALFI-UHFFFAOYSA-N

Formula

C13H6ClF3O2

SMILES

O=C(Oc1cc(F)cc(F)c1)c1cccc(Cl)c1F

Molecular Weight¹

286.63

• 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°	-585.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-733.34	kJ/mol	Joback Calculated Property
ΔfusH°	32.18	kJ/mol	Joback Calculated Property
ΔvapH°	62.82	kJ/mol	Joback Calculated Property
log10WS	-5.24		Crippen Calculated Property
logPoct/wat	3.976		Crippen Calculated Property
McVol	171.500	ml/mol	McGowan Calculated Property
Pc	2525.19	kPa	Joback Calculated Property
Inp	[1796.00; 1796.00]
Inp	1796.00		NIST
Inp	1796.00		NIST
Tboil	681.65	K	Joback Calculated Property
Tc	903.02	K	Joback Calculated Property
Tfus	443.04	K	Joback Calculated Property
Vc	0.674	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[409.71; 462.87]	J/mol×K	[681.65; 903.02]
Cp,gas	409.71	J/mol×K	681.65	Joback Calculated Property
Cp,gas	420.52	J/mol×K	718.55	Joback Calculated Property
Cp,gas	430.53	J/mol×K	755.44	Joback Calculated Property
Cp,gas	439.75	J/mol×K	792.34	Joback Calculated Property
Cp,gas	448.20	J/mol×K	829.23	Joback Calculated Property
Cp,gas	455.90	J/mol×K	866.13	Joback Calculated Property
Cp,gas	462.87	J/mol×K	903.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Chloro-2-fluorobenzoic acid, 3,5-difluophenyl ester.

Sources

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

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