Chemical Properties of 3-Chloro-2-fluorobenzoic acid, 3-fluorophenyl ester

InChI

InChI=1S/C13H7ClF2O2/c14-11-6-2-5-10(12(11)16)13(17)18-9-4-1-3-8(15)7-9/h1-7H

InChI Key

NVDYJXHBACKAGI-UHFFFAOYSA-N

Formula

C13H7ClF2O2

SMILES

O=C(Oc1cccc(F)c1)c1cccc(Cl)c1F

Molecular Weight¹

268.64

• 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°	-380.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-525.76	kJ/mol	Joback Calculated Property
ΔfusH°	29.49	kJ/mol	Joback Calculated Property
ΔvapH°	62.98	kJ/mol	Joback Calculated Property
log10WS	-4.91		Crippen Calculated Property
logPoct/wat	3.837		Crippen Calculated Property
McVol	169.730	ml/mol	McGowan Calculated Property
Pc	2684.64	kPa	Joback Calculated Property
Inp	[1865.00; 1865.00]
Inp	1865.00		NIST
Inp	1865.00		NIST
Tboil	677.40	K	Joback Calculated Property
Tc	908.05	K	Joback Calculated Property
Tfus	429.93	K	Joback Calculated Property
Vc	0.656	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[403.10; 459.38]	J/mol×K	[677.40; 908.05]
Cp,gas	403.10	J/mol×K	677.40	Joback Calculated Property
Cp,gas	414.64	J/mol×K	715.84	Joback Calculated Property
Cp,gas	425.29	J/mol×K	754.28	Joback Calculated Property
Cp,gas	435.06	J/mol×K	792.72	Joback Calculated Property
Cp,gas	443.98	J/mol×K	831.16	Joback Calculated Property
Cp,gas	452.08	J/mol×K	869.61	Joback Calculated Property
Cp,gas	459.38	J/mol×K	908.05	Joback Calculated Property

Similar Compounds

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

Sources

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

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