Chemical Properties of 4-Fluoro-2-trifluoromethylbenzoic acid, cyclohexylmethyl ester

InChI

InChI=1S/C15H16F4O2/c16-11-6-7-12(13(8-11)15(17,18)19)14(20)21-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2

InChI Key

YJCOCYGAKBOMMN-UHFFFAOYSA-N

Formula

C15H16F4O2

SMILES

O=C(OCC1CCCCC1)c1ccc(F)cc1C(F)(F)F

Molecular Weight¹

304.28

• 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	0.6197		Relay (1.0) Calculated Property
ΔfG°	-817.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-1215.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.40	kJ/mol	Joback Calculated Property
ΔvapH°	73.24	kJ/mol	Relay (1.0) Calculated Property
IE	9.40	eV	Relay (1.0) Calculated Property
log10WS	-5.34		Relay (1.0) Calculated Property
logPoct/wat	4.582		Crippen Calculated Property
McVol	202.110	ml/mol	McGowan Calculated Property
Pc	1945.79	kPa	Joback Calculated Property
Inp	[1684.00; 1684.00]
Inp	1684.00		NIST
Inp	1684.00		NIST
Tboil	588.57	K	Relay (1.0) Calculated Property
Tc	786.46	K	Relay (1.0) Calculated Property
Tfus	284.93	K	Relay (1.0) Calculated Property
Vc	0.737	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[572.78; 656.82]	J/mol×K	[668.93; 874.62]
Cp,gas	572.78	J/mol×K	668.93	Joback Calculated Property
Cp,gas	589.53	J/mol×K	703.21	Joback Calculated Property
Cp,gas	605.12	J/mol×K	737.49	Joback Calculated Property
Cp,gas	619.61	J/mol×K	771.78	Joback Calculated Property
Cp,gas	633.02	J/mol×K	806.06	Joback Calculated Property
Cp,gas	645.41	J/mol×K	840.34	Joback Calculated Property
Cp,gas	656.82	J/mol×K	874.62	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Fluoro-2-trifluoromethylbenzoic acid, cyclohexylmethyl ester.

Sources

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

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