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Title: Predicting heats of fusion of nitramines
Authors: Keshavarz, M H
Issue Date: Oct-2007
Publisher: CSIR
Abstract: This paper describes a new procedure to predict heats of fusion of nitramines as an important class of energetic materials. This method can be applied for linear and cyclic nitamines. The number of oxygens and two specific structural parameters of nitamines would be needed in the new method. Heats of fusion predicted using the method described herein have a root mean square (rms) deviation of 3.71 kJ/mol from 48 measured values (corresponding to 22 molecules). The new method is also applied to two nitramines, i.e., 1,3,5,7,9,11-hexanitro-1,3,5,7,9,11-hexaazacyclododecane and 1,3,3-trinitroazitidine (TNAZ), which gives comparable results with respect to experimental values.
Page(s): 386-390
ISSN: 0971-4588
Appears in Collections:IJEMS Vol.14(5) [October 2007]

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