Chemical Properties of 3-Fluoro-5-trifluoromethylbenzoic acid, 2,4-dichloro-6-formylphenyl ester

InChI

InChI=1S/C15H6Cl2F4O3/c16-10-2-8(6-22)13(12(17)5-10)24-14(23)7-1-9(15(19,20)21)4-11(18)3-7/h1-6H

InChI Key

CIQBMLCHTUIDJO-UHFFFAOYSA-N

Formula

C15H6Cl2F4O3

SMILES

O=Cc1cc(Cl)cc(Cl)c1OC(=O)c1cc(F)cc(C(F)(F)F)c1

Molecular Weight¹

381.11

• 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	0.7569		Relay (1.0) Calculated Property
ΔfG°	-881.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-1124.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.12	kJ/mol	Joback Calculated Property
ΔvapH°	91.53	kJ/mol	Relay (1.0) Calculated Property
IE	9.62	eV	Relay (1.0) Calculated Property
log10WS	-6.29		Relay (1.0) Calculated Property
logPoct/wat	5.183		Crippen Calculated Property
McVol	215.260	ml/mol	McGowan Calculated Property
Pc	2092.66	kPa	Joback Calculated Property
Inp	[2020.00; 2020.00]
Inp	2020.00		NIST
Inp	2020.00		NIST
Tboil	600.64	K	Relay (1.0) Calculated Property
Tc	900.86	K	Relay (1.0) Calculated Property
Tfus	342.90	K	Relay (1.0) Calculated Property
Vc	0.773	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[550.01; 590.44]	J/mol×K	[814.52; 1036.79]
Cp,gas	550.01	J/mol×K	814.52	Joback Calculated Property
Cp,gas	558.68	J/mol×K	851.56	Joback Calculated Property
Cp,gas	566.53	J/mol×K	888.61	Joback Calculated Property
Cp,gas	573.58	J/mol×K	925.65	Joback Calculated Property
Cp,gas	579.89	J/mol×K	962.70	Joback Calculated Property
Cp,gas	585.49	J/mol×K	999.74	Joback Calculated Property
Cp,gas	590.44	J/mol×K	1036.79	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluoro-5-trifluoromethylbenzoic acid, 2,4-dichloro-6-formylphenyl ester.

Sources

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

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