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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 44, Number 6
JKCSEZ 44(6)
December 20, 2000 
 
Title
 Improved QSPR Prediction of Heats of Formation of Alkenes

개선된 QSPR 방법에 의한 알켄의 생성열
Author
 P. Duchowicz, E. A. Castro*

P. Duchowicz, E. A. Castro*
Keywords
Abstract
 탄화수소의 생성엔탈피를 예측하는 이전의 선형방정식등을 일반화하였다. QSPR 분석에서 사용된 분자를 표현하는 기본적인 인자는 원자와 화학결합이다. 이러한 선택은 이 방법을 매우 간단하게 하며 비용을 줄일 수 있게 한다. 19개의 알켄에 대한 예측치는 실험오차 정도의 편차를 준다. 이 방법의 몇몇 가능한 확장에 대해 지적하였다.

Some previous linear equations to predict hydrocarbon heats of formation are generalized. The basic molecular descriptors used for the QSPR analysis are atoms and chemcal bonds. This particular choice makes the method extremely simple and quite inexpensive. The predictions for a set of 19 alkenes yield deviations which are similar to experimental uncertainties. Some possible extensions of the method are pointed out.
Page
 501 - 506
Full Text
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