Chemical Properties of 2-Trifluoromethylbenzoic acid, pentafluorophenyl ester

InChI

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

InChI Key

JZVVLXIXJOGIGX-UHFFFAOYSA-N

Formula

C14H4F8O2

SMILES

O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1C(F)(F)F

Molecular Weight¹

356.17

• ω : Acentric Factor.
• 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6749		Relay (1.0) Calculated Property
ΔfG°	-1555.52	kJ/mol	Joback Calculated Property
ΔfH°gas	-1561.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.78	kJ/mol	Joback Calculated Property
ΔvapH°	76.18	kJ/mol	Relay (1.0) Calculated Property
IE	9.59	eV	Relay (1.0) Calculated Property
log10WS	-6.50		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	[1516.00; 1516.00]
Inp	1516.00		NIST
Inp	1516.00		NIST
Tboil	529.75	K	Relay (1.0) Calculated Property
Tc	754.20	K	Relay (1.0) Calculated Property
Tfus	302.88	K	Relay (1.0) Calculated Property
Vc	0.683	m3/kmol	Relay (1.0) Calculated Property

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 2-Trifluoromethylbenzoic acid, pentafluorophenyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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