ABSTRACT

This work has been undertaken to obtain new thermochemical data for diphenylamine and its derivatives to improve the group contribution methodology for the prediction of the thermodynamic properties of the biologically active compounds. Standard molar enthalpies of formation in the gaseous state of diphenylamine and N-phenylanthranilic acid have been obtained from combustion calorimetry and results from the temperature dependence of the vapor pressure measured by the transpiration method. To verify the experimental data, first principles calculations of all compounds have been performed. Enthalpies of formation derived from G3MP2 method and the bond separation procedure are in good agreement with the experimental results.

Compounds

#	Formula	Name
1	CO2	carbon dioxide
2	N2	nitrogen
3	H2O	water
4	O2	oxygen
5	C12H11N	diphenylamine
6	C13H11NO2	N-phenylanthranilic acid

Datasets

The table above is generated from the ThermoML associated json file (link above). POMD and RXND refer to PureOrMixture and Reaction Datasets. The compound numbers are included in properties, variables, and phases, if specificied; the numbers refer to the table of compounds on the left.
Type	Compound-#	Property	Variable	Phase	Method	#Points
POMD	5	Vapor or sublimation pressure, kPa ; Crystal	Temperature, K; Crystal	Crystal Gas	Transpiration method	41
POMD	5	Vapor or sublimation pressure, kPa ; Liquid	Temperature, K; Liquid	Liquid Gas	Transpiration method	19
RXND	5 1 2 3 4	Specific internal energy of reaction at constant volume, J/g			Static bomb calorimetry	1
RXND	6 1 2 3 4	Specific internal energy of reaction at constant volume, J/g			Static bomb calorimetry	1

Thermodynamics Research Center / ThermoML | Journal of Chemical and Engineering Data

Thermochemistry of Drugs. Experimental and First-Principles Study of Fenamates

Surov, A. O.[Artem O.], Perlovich, G. L.[German L.], Emel'yanenko, V. N.[Vladimir N.], Verevkin, S. P.[Sergey P.]

ABSTRACT