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Estimation and prediction of the heats of formation for non‐aromatic polynitro compounds on the basis of the QSPR approach
Author(s) -
Sukhachev Dmitrii V.,
Pivina Tatyana S.,
Volk Fred S.
Publication year - 1994
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.19940190402
Subject(s) - quantitative structure–activity relationship , basis (linear algebra) , linear regression , molecular descriptor , base (topology) , chemistry , computational chemistry , thermodynamics , biological system , mathematics , stereochemistry , statistics , physics , mathematical analysis , geometry , biology
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.