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Title: Prediction of crystal densities of organic explosives by group additivity

Abstract

The molar volume of crystalline organic compound is assumed to be a linear combination of its constituent volumes. Compounds consisting only of the elements hydrogen, carbon, nitrogen, oxygen, and fluorine are considered. The constituent volumes are taken to be the volumes of atoms in particular bonding environments and are evaluated from a large set of crystallographic data. The predicted density has an expected error of about 3%. These results are applied to a large number of explosives compounds.

Authors:
Publication Date:
Research Org.:
Los Alamos National Lab., NM (USA)
OSTI Identifier:
6254123
Report Number(s):
LA-8920
ON: DE81032016
DOE Contract Number:
W-7405-ENG-36
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEFENSE; CHEMICAL EXPLOSIVES; DENSITY; CARBON; CHEMICAL BONDS; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; CRYSTALS; EXPERIMENTAL DATA; FLUORINE; HYDROGEN; NITROGEN; ORGANIC COMPOUNDS; OXYGEN; TABLES; THEORETICAL DATA; VOLUME; DATA; ELEMENTS; EXPLOSIVES; HALOGENS; INFORMATION; NONMETALS; NUMERICAL DATA; PHYSICAL PROPERTIES; 450100* - Military Technology, Weaponry, & National Defense- Chemical Explosions & Explosives

Citation Formats

Stine, J R. Prediction of crystal densities of organic explosives by group additivity. United States: N. p., 1981. Web. doi:10.2172/6254123.
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Stine, J R. Prediction of crystal densities of organic explosives by group additivity. United States. doi:10.2172/6254123.
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Stine, J R. Sat . "Prediction of crystal densities of organic explosives by group additivity". United States. doi:10.2172/6254123. https://www.osti.gov/servlets/purl/6254123.
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@article{osti_6254123,
title = {Prediction of crystal densities of organic explosives by group additivity},
author = {Stine, J R},
abstractNote = {The molar volume of crystalline organic compound is assumed to be a linear combination of its constituent volumes. Compounds consisting only of the elements hydrogen, carbon, nitrogen, oxygen, and fluorine are considered. The constituent volumes are taken to be the volumes of atoms in particular bonding environments and are evaluated from a large set of crystallographic data. The predicted density has an expected error of about 3%. These results are applied to a large number of explosives compounds.},
doi = {10.2172/6254123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Aug 01 00:00:00 EDT 1981},
month = {Sat Aug 01 00:00:00 EDT 1981}
}
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Technical Report:
View Technical Report (1.57 MB)
DOI:  10.2172/6254123
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