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

InChI

InChI=1S/C16H12F4O2/c1-9-3-5-12(7-10(9)2)22-15(21)11-4-6-13(14(17)8-11)16(18,19)20/h3-8H,1-2H3

InChI Key

KGMKSPLDVPCVCW-UHFFFAOYSA-N

Formula

C16H12F4O2

SMILES

Cc1ccc(OC(=O)c2ccc(C(F)(F)F)c(F)c2)cc1C

Molecular Weight¹

312.26

• 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°	-740.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-984.38	kJ/mol	Joback Calculated Property
ΔfusH°	31.42	kJ/mol	Joback Calculated Property
ΔvapH°	63.00	kJ/mol	Joback Calculated Property
log10WS	-5.95		Crippen Calculated Property
logPoct/wat	4.681		Crippen Calculated Property
McVol	203.300	ml/mol	McGowan Calculated Property
Pc	1945.79	kPa	Joback Calculated Property
Inp	[1874.00; 1874.00]
Inp	1874.00		NIST
Inp	1874.00		NIST
Tboil	708.90	K	Joback Calculated Property
Tc	919.14	K	Joback Calculated Property
Tfus	449.94	K	Joback Calculated Property
Vc	0.800	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[549.34; 615.18]	J/mol×K	[708.90; 919.14]
Cp,gas	549.34	J/mol×K	708.90	Joback Calculated Property
Cp,gas	562.56	J/mol×K	743.94	Joback Calculated Property
Cp,gas	574.83	J/mol×K	778.98	Joback Calculated Property
Cp,gas	586.18	J/mol×K	814.02	Joback Calculated Property
Cp,gas	596.66	J/mol×K	849.06	Joback Calculated Property
Cp,gas	606.31	J/mol×K	884.10	Joback Calculated Property
Cp,gas	615.18	J/mol×K	919.14	Joback Calculated Property

Similar Compounds

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

Sources

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

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