QSPR Study for Estimation of Density of Some Aromatic Explosives by Multiple Linear Regression Approach

Feng Luan; Huitao Liu; Yingying Wen; Qingzhong Li; Xiaoyun Zhang; Jiazhong Sun

doi:10.1002/prep.200800091

journal article Apr 01, 2010

QSPR Study for Estimation of Density of Some Aromatic Explosives by Multiple Linear Regression Approach

Feng Luan Huitao Liu

Yingying Wen

Qingzhong Li

Xiaoyun Zhang

Jiazhong Sun

Propellants, Explosives, Pyrotechnics Vol. 35 No. 2 pp. 169-174 · Wiley

View at Publisher Save 10.1002/prep.200800091

Abstract

AbstractA quantitative structure‐property relationship (QSPR) model was proposed on the basis of the molecular structure of 43 aromatic explosives and their density. The best linear model composed of five molecular descriptors which were selected from 522 constitutional, geometrical, topological, and quantum‐mechanical types of descriptors. Statistical characteristics of the multiple linear model (R2=0.892, F=60.95, RMS=0.0539, AARD=2.41%) indicated satisfactory stability and predictive ability. The model may give some insight into the main structural factors that modulate the density of the investigated compounds.

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Details

Published: Apr 01, 2010
Vol/Issue: 35(2)
Pages: 169-174
License: View

Authors

College of Water Conservancy and Ecological Engineering, Nanchang Institute of Technology, Nanchang 330099, China

Cite This Article

Feng Luan, Huitao Liu, Yingying Wen, et al. (2010). QSPR Study for Estimation of Density of Some Aromatic Explosives by Multiple Linear Regression Approach. Propellants, Explosives, Pyrotechnics, 35(2), 169-174. https://doi.org/10.1002/prep.200800091

QSPR Study for Estimation of Density of Some Aromatic Explosives by Multiple Linear Regression Approach

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