Chemical Properties of 3-Methoxy-2,4,5-trifluorobenzoic acid, pentafluorophenyl ester

InChI

InChI=1S/C14H4F8O3/c1-24-12-5(16)3(2-4(15)6(12)17)14(23)25-13-10(21)8(19)7(18)9(20)11(13)22/h2H,1H3

InChI Key

CBCCZOBRSVJIKZ-UHFFFAOYSA-N

Formula

C14H4F8O3

SMILES

COc1c(F)c(F)cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1F

Molecular Weight¹

372.17

• 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	0.7731		Relay (... Calculated Property
ΔfG°	-1692.25	kJ/mol	Joback Calculated Property
ΔfH°gas	-1520.57	kJ/mol	Relay (... Calculated Property
ΔfusH°	45.21	kJ/mol	Joback Calculated Property
ΔvapH°	83.57	kJ/mol	Relay (... Calculated Property
IE	8.94	eV	Relay (... Calculated Property
log10WS	-7.39		Relay (... Calculated Property
logPoct/wat	4.027		Crippen Calculated Property
McVol	188.070	ml/mol	McGowan Calculated Property
Pc	1786.37	kPa	Joback Calculated Property
Inp	[1619.00; 1619.00]
Inp	1619.00		NIST
Inp	1619.00		NIST
Tboil	544.15	K	Relay (... Calculated Property
Tc	774.60	K	Relay (... Calculated Property
Tfus	347.50	K	Relay (... Calculated Property
Vc	0.724	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[493.75; 541.57]	J/mol×K	[710.77; 892.37]
Cp,gas	493.75	J/mol×K	710.77	Joback Calculated Property
Cp,gas	503.10	J/mol×K	741.04	Joback Calculated Property
Cp,gas	511.92	J/mol×K	771.30	Joback Calculated Property
Cp,gas	520.19	J/mol×K	801.57	Joback Calculated Property
Cp,gas	527.90	J/mol×K	831.83	Joback Calculated Property
Cp,gas	535.03	J/mol×K	862.10	Joback Calculated Property
Cp,gas	541.57	J/mol×K	892.37	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxy-2,4,5-trifluorobenzoic acid, pentafluorophenyl ester.

Sources

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

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