Chemical Properties of 2,5-Di(trifluoromethyl)benzoic acid, 4-cyanophenyl ester

InChI

InChI=1S/C16H7F6NO2/c17-15(18,19)10-3-6-13(16(20,21)22)12(7-10)14(24)25-11-4-1-9(8-23)2-5-11/h1-7H

InChI Key

WJHYCQRXQOKJCW-UHFFFAOYSA-N

Formula

C16H7F6NO2

SMILES

N#Cc1ccc(OC(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)cc1

Molecular Weight¹

359.22

• 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°	-984.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-1209.00	kJ/mol	Joback Calculated Property
ΔfusH°	32.06	kJ/mol	Joback Calculated Property
ΔvapH°	69.89	kJ/mol	Joback Calculated Property
log10WS	-6.12		Crippen Calculated Property
logPoct/wat	4.815		Crippen Calculated Property
McVol	208.220	ml/mol	McGowan Calculated Property
Pc	1813.86	kPa	Joback Calculated Property
Inp	[1855.00; 1855.00]
Inp	1855.00		NIST
Inp	1855.00		NIST
Tboil	801.31	K	Joback Calculated Property
Tc	1016.66	K	Joback Calculated Property
Tfus	506.01	K	Joback Calculated Property
Vc	0.852	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[585.51; 630.64]	J/mol×K	[801.31; 1016.66]
Cp,gas	585.51	J/mol×K	801.31	Joback Calculated Property
Cp,gas	594.91	J/mol×K	837.20	Joback Calculated Property
Cp,gas	603.46	J/mol×K	873.09	Joback Calculated Property
Cp,gas	611.23	J/mol×K	908.99	Joback Calculated Property
Cp,gas	618.31	J/mol×K	944.88	Joback Calculated Property
Cp,gas	624.75	J/mol×K	980.77	Joback Calculated Property
Cp,gas	630.64	J/mol×K	1016.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Di(trifluoromethyl)benzoic acid, 4-cyanophenyl ester.

Sources

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

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