Chemical Properties of 3-Trifluoromethylbenzoic acid, 2,3,4,6-tetrachlorophenyl ester

InChI

InChI=1S/C14H5Cl4F3O2/c15-8-5-9(16)12(11(18)10(8)17)23-13(22)6-2-1-3-7(4-6)14(19,20)21/h1-5H

InChI Key

NTTDMPDJMIPWJH-UHFFFAOYSA-N

Formula

C14H5Cl4F3O2

SMILES

O=C(Oc1c(Cl)cc(Cl)c(Cl)c1Cl)c1cccc(C(F)(F)F)c1

Molecular Weight¹

404.00

• 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	0.7220		Relay (1.0) Calculated Property
ΔfG°	-619.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-860.27	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.55	kJ/mol	Joback Calculated Property
ΔvapH°	97.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.29	eV	Relay (1.0) Calculated Property
log10WS	-7.20		Relay (1.0) Calculated Property
logPoct/wat	6.538		Crippen Calculated Property
McVol	222.310	ml/mol	McGowan Calculated Property
Pc	2079.33	kPa	Joback Calculated Property
Inp	[2221.00; 2221.00]
Inp	2221.00		NIST
Inp	2221.00		NIST
Tboil	613.88	K	Relay (1.0) Calculated Property
Tc	915.53	K	Relay (1.0) Calculated Property
Tfus	363.92	K	Relay (1.0) Calculated Property
Vc	0.797	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[521.62; 559.21]	J/mol×K	[818.57; 1056.29]
Cp,gas	521.62	J/mol×K	818.57	Joback Calculated Property
Cp,gas	529.83	J/mol×K	858.19	Joback Calculated Property
Cp,gas	537.19	J/mol×K	897.81	Joback Calculated Property
Cp,gas	543.75	J/mol×K	937.43	Joback Calculated Property
Cp,gas	549.58	J/mol×K	977.05	Joback Calculated Property
Cp,gas	554.71	J/mol×K	1016.67	Joback Calculated Property
Cp,gas	559.21	J/mol×K	1056.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic acid, 2,3,4,6-tetrachlorophenyl ester.

Sources

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

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