Chemical Properties of Isonicotinic acid, pentafluorobenzyl ester

InChI

InChI=1S/C13H6F5NO2/c14-8-7(9(15)11(17)12(18)10(8)16)5-21-13(20)6-1-3-19-4-2-6/h1-4H,5H2

InChI Key

ZUQWBMUCGXTFKU-UHFFFAOYSA-N

Formula

C13H6F5NO2

SMILES

O=C(OCc1c(F)c(F)c(F)c(F)c1F)c1ccncc1

Molecular Weight¹

303.18

• Δ_vapH° : Enthalpy of vaporization 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
ΔvapH°	84.80	kJ/mol	Relay (1.0) Calculated Property
IE	9.78	eV	Relay (1.0) Calculated Property
logPoct/wat	3.134		Crippen Calculated Property
McVol	172.780	ml/mol	McGowan Calculated Property
Inp	[1690.00; 1690.00]
Inp	1690.00		NIST
Inp	1690.00		NIST
Tboil	561.92	K	Relay (1.0) Calculated Property
Tfus	365.88	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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.

Similar Compounds

Find more compounds similar to Isonicotinic acid, pentafluorobenzyl 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
• 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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