Axel Drefahl - Handbook for Estimating Physicochemical Properties of Organic Compounds

Version 1

      Publication Details (including relevant citation   information):

      John Wiley & Sons, Inc., New York, 1999. ISBN: 0-471-17264-2


      The purpose of this Handbook is to introduce the reader   to the concept of property estimation and to summarize property   estimation methods used for important physicochemical properties.   The number of estimation methods available in the literature is   large and rapidly expanding. This book covers a subset judged to   have relatively broad applicability and high practical value.   Property estimation may involve the selection of an appropriate   mathematical relationship, identification of similar compounds,   retrieval of data and empirical constants, standard adjustments   for nonpressure temperature, and examination of original   literature. To facilitate this often tedious task, we have   developed the "Toolkit for Estimating Physicochemical Properties"   (Reinhard and Drefahl, 1998), hereafter referred to as Toolkit.

      In some cases, property estimation methods may yield results that   are nearly as good as measured values. However, estimates often   often deviate from the accurate value by a factor of 2 or more   and may be considered order-of-magnitude estimates. For many   applications, such estimates are adequate. Some of the estimation   methods discussed are qualitative rules that indicate that a   property of the query is greater or smaller than a given value.   Generally, the accuracy of property estimation methods is   difficult to assess and has to be discussed on a case-by-case   basis. Chemical intuition remains an important element in all   properrty estimations, however.

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