Estimation and prediction of the heats of formation for non‐aromatic polynitro compounds on the basis of the QSPR approach

Abstract

The analysis of “Quantitative Structure‐Property Relationship”(QSPR), concerning the heat of formation in the condensed state, is performed for non‐aromatic polynitrocompounds. The QSPR approach and our original computer program “EMMA”(Efficient Modelling of Molecular Activity) are used. This approach is based on the construction of optimal linear regression models involving physical‐chemical, topological, informational, and substructural indices; it can be used as an alternative to traditional additive schemes for evaluating physical‐chemical characteristics of energetic materials. On the basis of the QSPR method, the “structure‐heat of formation (ΔH°f)” relationship is revealed for a data base of non‐aromatic polynitrocompounds, and ΔH°f is predicted for some hypothetic substances.

Neutrophil volume, conductivity and scatter parameters with effective modeling of molecular activity statistical program gives better results in neonatal sepsis

“…Effective modeling of molecular activity statistical program has been used to develop models . It allows obtaining different regression models with different combinations of parameters.…”

“…Several studies, mostly in adults, showed that neutrophil VCS parameters were useful in the diagnosis of sepsis [6,10,11,17,18]. Effective modeling of molecular activity statistical program has been used to develop models [19,20,21]. It allows obtaining different regression models with different combinations of parameters.…”

Prediction of heat of formation and related parameters of high energy materials

“…The earlier versions [1,2] of LOTUSES code (version 1.1 and 1.2) also require heat of formation as an input parameter. Therefore, it can be realised that heat of formation is a vital parameter for the performance prediction of explosives and propellants [9][10][11]. The interdependence of these parameters in the field of HEMs is shown in Fig.…”

Empirical Method for the Prediction of Heat of Formation of Organic High Energy Molecules

“…Errors were usually less than ± 5 to 10 kcal/mole which may be considered as very encouraging, given the fact that the procedure uses only molecular structural information. Table 1 [17][18][19][20] shows comparative data of experimental and predicted heat of formation of three classes of molecules of aliphatic, aromatic, and ring structures, containing nitro and other energetic groups [17][18][19][20] . Errors for molecules containing -O-NO 2 were found to be on a higher side.…”