Display Settings:

Format

Send to:

Choose Destination
See comment in PubMed Commons below
J Hazard Mater. 2008 May 1;153(1-2):201-6. Epub 2007 Aug 19.

Theoretical prediction of electric spark sensitivity of nitroaromatic energetic compounds based on molecular structure.

Author information

  • Department of Chemistry, Malek-ashtar University of Technology, Shahin-Shahr, Islamic Republic of Iran. mhkir@yahoo.com

Abstract

A new simple correlation is introduced for predicting electric spark sensitivity of nitroaromatic compounds. This approach is based on the number of carbons and hydrogens as well as the ratio of hydrogens to oxygens and the presence of certain groups, i.e. alkyl or alkoxy groups, attached to an aromatic ring. The model is optimized using a set of 17 polynitroaromatic explosives as training set and then it is applied to 14 explosives from a variety of chemical families as test set in order to assess the predictive capability of new method. Predicted results are reasonably close to the measured values for both training and test sets.

PMID:
17888570
[PubMed - indexed for MEDLINE]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Icon for Elsevier Science
    Loading ...
    Write to the Help Desk