Chemical Properties of 3-Trifluoromethylbenzoic acid, pentafluorophenyl ester

InChI

InChI=1S/C14H4F8O2/c15-7-8(16)10(18)12(11(19)9(7)17)24-13(23)5-2-1-3-6(4-5)14(20,21)22/h1-4H

InChI Key

ILMCTCNCFZTPCZ-UHFFFAOYSA-N

Formula

C14H4F8O2

SMILES

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

Molecular Weight¹

356.17

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1564.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.78	kJ/mol	Joback Calculated Property
ΔvapH°	76.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.75	eV	Relay (1.0) Calculated Property
log10WS	-6.73		Relay (1.0) Calculated Property
logPoct/wat	4.620		Crippen Calculated Property
McVol	182.200	ml/mol	McGowan Calculated Property
Pc	1915.26	kPa	Joback Calculated Property
Inp	[1461.00; 1461.00]
Inp	1461.00		NIST
Inp	1461.00		NIST
Tboil	531.80	K	Relay (1.0) Calculated Property
Tc	758.01	K	Relay (1.0) Calculated Property
Tfus	333.73	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[477.08; 527.15]	J/mol×K	[670.18; 856.37]
Cp,gas	477.08	J/mol×K	670.18	Joback Calculated Property
Cp,gas	487.00	J/mol×K	701.21	Joback Calculated Property
Cp,gas	496.26	J/mol×K	732.24	Joback Calculated Property
Cp,gas	504.89	J/mol×K	763.28	Joback Calculated Property
Cp,gas	512.90	J/mol×K	794.31	Joback Calculated Property
Cp,gas	520.31	J/mol×K	825.34	Joback Calculated Property
Cp,gas	527.15	J/mol×K	856.37	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic 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.