Chemical Properties of 3-Trifluoromethylbenzoic acid, 4-cyanophenyl ester

InChI

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

InChI Key

QMHXNDKFGOVRPY-UHFFFAOYSA-N

Formula

C15H8F3NO2

SMILES

N#Cc1ccc(OC(=O)c2cccc(C(F)(F)F)c2)cc1

Molecular Weight¹

291.22

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	29.61	kJ/mol	Joback Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
logPoct/wat	3.796		Crippen Calculated Property
McVol	188.820	ml/mol	McGowan Calculated Property
Inp	[1896.00; 1896.00]
Inp	1896.00		NIST
Inp	1896.00		NIST
Tboil	616.45	K	Relay (1.0) Calculated Property
Tfus	365.18	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[255.13; 557.33]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-1.37500e+01
Coefficient B			1.19320e+00
Coefficient C			-8.15920e-04
Coefficient D			1.93800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	255.13	J/mol×K	273.00	Calculated Property
Cp,gas	314.84	J/mol×K	353.78	Calculated Property
Cp,gas	366.59	J/mol×K	434.56	Calculated Property
Cp,gas	410.99	J/mol×K	515.33	Calculated Property
Cp,gas	448.65	J/mol×K	596.11	Calculated Property
Cp,gas	480.18	J/mol×K	676.89	Calculated Property
Cp,gas	506.20	J/mol×K	757.67	Calculated Property
Cp,gas	527.33	J/mol×K	838.44	Calculated Property
Cp,gas	544.17	J/mol×K	919.22	Calculated Property
Cp,gas	557.33	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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