Thermochemistry of imines: experimental standard molar enthalpies of formation

Thermochemical Properties and Group Values for Nitrogen-Containing Molecules

“…24,47,48 The molecules in the test set are shown in Figure 3 and represent imine and nitro type functional groups. Only gas-phase enthalpy of formation estimates were compared with experimental data.…”

Uncatalyzed and Amine Catalyzed Decarboxylation of Acetoacetic Acid: An Examination in Terms of No Barrier Theory

“…Conversion of DFT energies into heats of formation (51) requires an extrapolation because there are very few calorimetric values (and none for simple imines (60)), which can be used for calibration. For a set of five heats of formation for imines, three of which were calculated at the G2 (62) level of theory (63,64), and two of which (1-azacyclopentene (65) and N-methylbenzaldimine (66)) are experimental, the atomic level parameter set (51) (supplemented by one new parameter for doubly bonded nitrogen) gave an rms error of 3.67 kcal/mol; the modified atomic level parameter set (51) (which needed no new parameters) gave an rms error of 1.81 kcal/mol. The method for estimating entropies gives an rms error of 1.28 cal/K/mol for a set of 128 compounds (35).…”

Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates

“…retention times measured on a non-polar capillary column [1,2]. We have contributed to this series of required thermophysical data in the past by determining vapour pressures and enthalpies of vaporization investigations on branched esters [3,4], amines [5], nitro-compounds [6], nitriles [7,8], alcohols - [9][10][11], aldehydes [12], ketones [13], imines [14], fluoroalkanes [15], carboxylic acids [16], and alkyl ethers, acetals, ketals, orthoesters [17][18][19]. This paper extends our previous [2][3][4] studies on the esters with the systematic study of aliphatic acetates C 8 -C 16 .…”