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

✍ Scribed by Dmitrii V. Sukhachev; Tatyana S. Pivina; Fred S. Volk

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 509 KB
Volume: 19
Category: Article
ISSN: 0721-3115
DOI: 10.1002/prep.19940190402

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✦ Synopsis

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.

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