Chemical Properties of 6-Fluoro-3-trifluoromethylbenzoic acid, 4-chloro-2-methylphenyl ester

InChI

InChI=1S/C15H9ClF4O2/c1-8-6-10(16)3-5-13(8)22-14(21)11-7-9(15(18,19)20)2-4-12(11)17/h2-7H,1H3

InChI Key

ZCANKODDYFBWAD-UHFFFAOYSA-N

Formula

C15H9ClF4O2

SMILES

Cc1cc(Cl)ccc1OC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

332.68

Other Names

• 6-Fluoro-3-trifluorobenzoic acid, 4-chloro-2-methylphenyl ester

• 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	0.6751		Relay (1.0) Calculated Property
ΔfG°	-760.53	kJ/mol	Joback Calculated Property
ΔfH°gas	-1045.50	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.02	kJ/mol	Joback Calculated Property
ΔvapH°	84.11	kJ/mol	Relay (1.0) Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
log10WS	-5.72		Relay (1.0) Calculated Property
logPoct/wat	5.026		Crippen Calculated Property
McVol	201.450	ml/mol	McGowan Calculated Property
Pc	2051.17	kPa	Joback Calculated Property
Inp	[1882.00; 1882.00]
Inp	1882.00		NIST
Inp	1882.00		NIST
Tboil	590.04	K	Relay (1.0) Calculated Property
Tc	836.11	K	Relay (1.0) Calculated Property
Tfus	342.46	K	Relay (1.0) Calculated Property
Vc	0.730	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[521.63; 578.58]	J/mol×K	[723.45; 939.89]
Cp,gas	521.63	J/mol×K	723.45	Joback Calculated Property
Cp,gas	533.27	J/mol×K	759.52	Joback Calculated Property
Cp,gas	544.00	J/mol×K	795.60	Joback Calculated Property
Cp,gas	553.85	J/mol×K	831.67	Joback Calculated Property
Cp,gas	562.87	J/mol×K	867.74	Joback Calculated Property
Cp,gas	571.09	J/mol×K	903.82	Joback Calculated Property
Cp,gas	578.58	J/mol×K	939.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-Fluoro-3-trifluoromethylbenzoic acid, 4-chloro-2-methylphenyl ester.

Sources

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

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