QSPR study of correlation between impact sensitivity of m-nitroaromatics and electrotopological state indices

Rui Wang; Jun Cheng Jiang; Yong Pan; Hong Yin Cao

QSPR study of correlation between impact sensitivity of m-nitroaromatics and electrotopological state indices

Rui Wang, Jun Cheng Jiang, Yong Pan, Hong Yin Cao

College of Safety Science and Engineering

Nanjing Tech University

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

A quantitative structure-property relationship (QSPR) model with 4 variables was established with electrotopological state (E-state) indices, and was used to analyze the impact sensitivity of 20 kinds of nitroaromatics. The correlation coefficient and standard deviation of the model are 0.929 and 0.079. The model possesses better reliability and correlation. Results show that the main structural factors influencing the impact sensitivity of m-nitroaromatics are the 4 sub-structures such as saCa, -N, -CH₂- and -O-, which indicate that the electrical condition of atoms is an important factor affecting the impact sensitivity.

Original language	English
Pages (from-to)	90-93
Number of pages	4
Journal	Hanneng Cailiao/Chinese Journal of Energetic Materials
Volume	16
Issue number	1
State	Published - Feb 2008

Keywords

E-state indices
Impact sensitivity
Nitro compound
Organic chemistry
Quantitative structure-property relationship (QSPR)

Cite this

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title = "QSPR study of correlation between impact sensitivity of m-nitroaromatics and electrotopological state indices",

abstract = "A quantitative structure-property relationship (QSPR) model with 4 variables was established with electrotopological state (E-state) indices, and was used to analyze the impact sensitivity of 20 kinds of nitroaromatics. The correlation coefficient and standard deviation of the model are 0.929 and 0.079. The model possesses better reliability and correlation. Results show that the main structural factors influencing the impact sensitivity of m-nitroaromatics are the 4 sub-structures such as saCa, -N, -CH2- and -O-, which indicate that the electrical condition of atoms is an important factor affecting the impact sensitivity.",

keywords = "E-state indices, Impact sensitivity, Nitro compound, Organic chemistry, Quantitative structure-property relationship (QSPR)",

author = "Rui Wang and Jiang, {Jun Cheng} and Yong Pan and Cao, {Hong Yin}",

year = "2008",

month = feb,

language = "英语",

volume = "16",

pages = "90--93",

journal = "Hanneng Cailiao/Chinese Journal of Energetic Materials",

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T1 - QSPR study of correlation between impact sensitivity of m-nitroaromatics and electrotopological state indices

AU - Wang, Rui

AU - Jiang, Jun Cheng

AU - Pan, Yong

AU - Cao, Hong Yin

PY - 2008/2

Y1 - 2008/2

N2 - A quantitative structure-property relationship (QSPR) model with 4 variables was established with electrotopological state (E-state) indices, and was used to analyze the impact sensitivity of 20 kinds of nitroaromatics. The correlation coefficient and standard deviation of the model are 0.929 and 0.079. The model possesses better reliability and correlation. Results show that the main structural factors influencing the impact sensitivity of m-nitroaromatics are the 4 sub-structures such as saCa, -N, -CH2- and -O-, which indicate that the electrical condition of atoms is an important factor affecting the impact sensitivity.

AB - A quantitative structure-property relationship (QSPR) model with 4 variables was established with electrotopological state (E-state) indices, and was used to analyze the impact sensitivity of 20 kinds of nitroaromatics. The correlation coefficient and standard deviation of the model are 0.929 and 0.079. The model possesses better reliability and correlation. Results show that the main structural factors influencing the impact sensitivity of m-nitroaromatics are the 4 sub-structures such as saCa, -N, -CH2- and -O-, which indicate that the electrical condition of atoms is an important factor affecting the impact sensitivity.

KW - E-state indices

KW - Impact sensitivity

KW - Nitro compound

KW - Organic chemistry

KW - Quantitative structure-property relationship (QSPR)

UR - http://www.scopus.com/inward/record.url?scp=40949157186&partnerID=8YFLogxK

M3 - 文章

AN - SCOPUS:40949157186

SN - 1006-9941

VL - 16

SP - 90

EP - 93

JO - Hanneng Cailiao/Chinese Journal of Energetic Materials

JF - Hanneng Cailiao/Chinese Journal of Energetic Materials

IS - 1

ER -

QSPR study of correlation between impact sensitivity of m-nitroaromatics and electrotopological state indices

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Keywords

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