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QSPR modeling of the enthalpy of formation based on Partial Order Ranking

Document type: Articulo

Abstract

A new predictive method based on Partial Order Ranking is introduced in the realm of the QSPR–QSAR Theory using a single descriptor as variable and which is simple enough to perform calculations by hand. Comparisons are made with a model relying on the Least Squares Method subjected to the modeling of the Enthalpy of Formation from Elements exhibed by a set of 51 hydrocarbon molecules by means of a flexible type descriptor. The results achieved with the proposed method are quite satisfactory and its future aplicability seems to be very promising.

General information

Issue date: mayo 2005
Document language: English
Journal: Journal of Mathematical Chemistry; vol. 37, no. 4
Origin: Facultad de Ciencias Exactas; Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
ISSN: 0259-9791; 1572-8897
Pages: 433-441

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Created: 11 de febrero de 2022
Available since: 11 de febrero de 2022
Please, use one of this identificators(URI) for cite o linking this item:
  • http://sedici.unlp.edu.ar/handle/10915/130947
  • https://doi.org/10.1007/s10910-004-1110-3

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    Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) Except where otherwise noted, this item's license is described as Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)