Chemical Properties of 2-Trifluoromethylbenzoic acid, 4-cyanophenyl ester

InChI

InChI=1S/C15H8F3NO2/c16-15(17,18)13-4-2-1-3-12(13)14(20)21-11-7-5-10(9-19)6-8-11/h1-8H

InChI Key

FHDQNIMHIIFGIO-UHFFFAOYSA-N

Formula

C15H8F3NO2

SMILES

N#Cc1ccc(OC(=O)c2ccccc2C(F)(F)F)cc1

Molecular Weight¹

291.22

• 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	0.6747		Relay (... Calculated Property
ΔfG°	-401.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-665.56	kJ/mol	Relay (... Calculated Property
ΔfusH°	28.03	kJ/mol	Joback Calculated Property
ΔvapH°	88.18	kJ/mol	Relay (... Calculated Property
IE	9.40	eV	Relay (... Calculated Property
log10WS	-4.74		Relay (... Calculated Property
logPoct/wat	3.796		Crippen Calculated Property
McVol	188.820	ml/mol	McGowan Calculated Property
Pc	2222.89	kPa	Joback Calculated Property
Inp	[1907.00; 1907.00]
Inp	1907.00		NIST
Inp	1907.00		NIST
Tboil	615.04	K	Relay (... Calculated Property
Tc	856.55	K	Relay (... Calculated Property
Tfus	338.71	K	Relay (... Calculated Property
Vc	0.677	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[509.41; 558.42]	J/mol×K	[778.87; 1010.93]
Cp,gas	509.41	J/mol×K	778.87	Joback Calculated Property
Cp,gas	519.77	J/mol×K	817.55	Joback Calculated Property
Cp,gas	529.17	J/mol×K	856.22	Joback Calculated Property
Cp,gas	537.66	J/mol×K	894.90	Joback Calculated Property
Cp,gas	545.33	J/mol×K	933.57	Joback Calculated Property
Cp,gas	552.23	J/mol×K	972.25	Joback Calculated Property
Cp,gas	558.42	J/mol×K	1010.93	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Trifluoromethylbenzoic acid, 4-cyanophenyl ester.

Sources

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

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