Chemical Properties of 3-Fluorobenzoic acid, pentafluorophenyl ester

InChI

InChI=1S/C13H4F6O2/c14-6-3-1-2-5(4-6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h1-4H

InChI Key

JCDHMIPOUHGRLZ-UHFFFAOYSA-N

Formula

C13H4F6O2

SMILES

O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cccc(F)c1

Molecular Weight¹

306.16

• 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°	-1177.16	kJ/mol	Joback Calculated Property
ΔfH°gas	-1328.87	kJ/mol	Joback Calculated Property
ΔfusH°	36.44	kJ/mol	Joback Calculated Property
ΔvapH°	57.31	kJ/mol	Joback Calculated Property
log10WS	-5.55		Crippen Calculated Property
logPoct/wat	3.740		Crippen Calculated Property
McVol	164.570	ml/mol	McGowan Calculated Property
Pc	2229.20	kPa	Joback Calculated Property
Inp	[1485.00; 1485.00]
Inp	1485.00		NIST
Inp	1485.00		NIST
Tboil	651.99	K	Joback Calculated Property
Tc	845.58	K	Joback Calculated Property
Tfus	439.93	K	Joback Calculated Property
Vc	0.679	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[408.58; 459.13]	J/mol×K	[651.99; 845.58]
Cp,gas	408.58	J/mol×K	651.99	Joback Calculated Property
Cp,gas	418.46	J/mol×K	684.26	Joback Calculated Property
Cp,gas	427.76	J/mol×K	716.52	Joback Calculated Property
Cp,gas	436.47	J/mol×K	748.79	Joback Calculated Property
Cp,gas	444.60	J/mol×K	781.05	Joback Calculated Property
Cp,gas	452.15	J/mol×K	813.32	Joback Calculated Property
Cp,gas	459.13	J/mol×K	845.58	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluorobenzoic acid, pentafluorophenyl ester.

Sources

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

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