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_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).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1084.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.02	kJ/mol	Joback Calculated Property
ΔvapH°	77.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.26	eV	Relay (1.0) Calculated Property
logPoct/wat	3.740		Crippen Calculated Property
McVol	164.570	ml/mol	McGowan Calculated Property
Pc	2145.33	kPa	Joback Calculated Property
Inp	[1485.00; 1485.00]
Inp	1485.00		NIST
Inp	1485.00		NIST
Tboil	528.35	K	Relay (1.0) Calculated Property
Tc	764.68	K	Relay (1.0) Calculated Property
Tfus	304.72	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[406.09; 457.33]	J/mol×K	[634.12; 825.52]
Cp,gas	406.09	J/mol×K	634.12	Joback Calculated Property
Cp,gas	416.16	J/mol×K	666.02	Joback Calculated Property
Cp,gas	425.62	J/mol×K	697.92	Joback Calculated Property
Cp,gas	434.46	J/mol×K	729.82	Joback Calculated Property
Cp,gas	442.69	J/mol×K	761.72	Joback Calculated Property
Cp,gas	450.31	J/mol×K	793.62	Joback Calculated Property
Cp,gas	457.33	J/mol×K	825.52	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluorobenzoic acid, pentafluorophenyl 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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