Chemical Properties of 3-Fluoro-4-trifluoromethylbenzoic acid, pentafluorophenyl ester

InChI

InChI=1S/C14H3F9O2/c15-6-3-4(1-2-5(6)14(21,22)23)13(24)25-12-10(19)8(17)7(16)9(18)11(12)20/h1-3H

InChI Key

SRLYDDSPYWLWSL-UHFFFAOYSA-N

Formula

C14H3F9O2

SMILES

O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(C(F)(F)F)c(F)c1

Molecular Weight¹

374.16

• 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°	-1759.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-1958.06	kJ/mol	Joback Calculated Property
ΔfusH°	40.47	kJ/mol	Joback Calculated Property
ΔvapH°	56.45	kJ/mol	Joback Calculated Property
log10WS	-6.65		Crippen Calculated Property
logPoct/wat	4.759		Crippen Calculated Property
McVol	183.970	ml/mol	McGowan Calculated Property
Pc	1818.50	kPa	Joback Calculated Property
Inp	[1451.00; 1451.00]
Inp	1451.00		NIST
Inp	1451.00		NIST
Tboil	674.43	K	Joback Calculated Property
Tc	855.17	K	Joback Calculated Property
Tfus	467.91	K	Joback Calculated Property
Vc	0.778	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[483.81; 531.46]	J/mol×K	[674.43; 855.17]
Cp,gas	483.81	J/mol×K	674.43	Joback Calculated Property
Cp,gas	493.20	J/mol×K	704.55	Joback Calculated Property
Cp,gas	501.99	J/mol×K	734.68	Joback Calculated Property
Cp,gas	510.19	J/mol×K	764.80	Joback Calculated Property
Cp,gas	517.83	J/mol×K	794.92	Joback Calculated Property
Cp,gas	524.91	J/mol×K	825.05	Joback Calculated Property
Cp,gas	531.46	J/mol×K	855.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-4-trifluoromethylbenzoic acid, pentafluorophenyl ester.

Sources

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

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