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

InChI

InChI=1S/C15H7F4NO2/c16-13-7-10(3-6-12(13)15(17,18)19)14(21)22-11-4-1-9(8-20)2-5-11/h1-7H

InChI Key

VYNHUXCJIDEODH-UHFFFAOYSA-N

Formula

C15H7F4NO2

SMILES

N#Cc1ccc(OC(=O)c2ccc(C(F)(F)F)c(F)c2)cc1

Molecular Weight¹

309.22

• 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°	-605.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-787.39	kJ/mol	Joback Calculated Property
ΔfusH°	30.72	kJ/mol	Joback Calculated Property
ΔvapH°	70.59	kJ/mol	Joback Calculated Property
log10WS	-5.35		Crippen Calculated Property
logPoct/wat	3.935		Crippen Calculated Property
McVol	190.590	ml/mol	McGowan Calculated Property
Pc	2102.27	kPa	Joback Calculated Property
Inp	[1983.00; 1983.00]
Inp	1983.00		NIST
Inp	1983.00		NIST
Tboil	783.12	K	Joback Calculated Property
Tc	1007.15	K	Joback Calculated Property
Tfus	491.14	K	Joback Calculated Property
Vc	0.770	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[515.42; 561.84]	J/mol×K	[783.12; 1007.15]
Cp,gas	515.42	J/mol×K	783.12	Joback Calculated Property
Cp,gas	525.19	J/mol×K	820.46	Joback Calculated Property
Cp,gas	534.08	J/mol×K	857.80	Joback Calculated Property
Cp,gas	542.14	J/mol×K	895.13	Joback Calculated Property
Cp,gas	549.42	J/mol×K	932.47	Joback Calculated Property
Cp,gas	555.97	J/mol×K	969.81	Joback Calculated Property
Cp,gas	561.84	J/mol×K	1007.15	Joback Calculated Property

Similar Compounds

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

Sources

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

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