Estimation of Total Entropy of Melting of Organic Compounds
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- 作者：Akash Jain ; Gang Yang ; and Samuel H. Yalkowsky
- 刊名：Industrial & Engineering Chemistry Research
- 出版年：2004
- 出版时间：July 21, 2004
- 年：2004
- 卷：43
- 期：15
- 页码：4376 - 4379
- 全文大小：65K
- 年卷期：v.43,no.15(July 21, 2004)
- ISSN：1520-5045
文摘
The aim of this study is to provide a simple means of estimating the total entropy of melting(
hars/Delta.gif" BORDER=0 >
) for a wide range of pharmaceutically and environmentally relevant organic compounds.A semiempirical equation based on only 2 molecular descriptors, the rotational symmetrynumber(hars/sigma.gif" BORDER=0 >) and the molecular flexibility number (hars/Phi.gif" BORDER=0 >), has been used to calculate hars/Delta.gif" BORDER=0 >
for 1799organic compounds. The average absolute error in estimating hars/Delta.gif" BORDER=0 >
is 12.3 J/K·mol. Thismethod gives entropy predictions that are comparable to those of a recently published groupadditivity method that utilizes 144 group contribution values.
hars/Delta.gif" BORDER=0 >) for a wide range of pharmaceutically and environmentally relevant organic compounds.A semiempirical equation based on only 2 molecular descriptors, the rotational symmetrynumber(hars/sigma.gif" BORDER=0 >) and the molecular flexibility number (hars/Phi.gif" BORDER=0 >), has been used to calculate hars/Delta.gif" BORDER=0 > for 1799organic compounds. The average absolute error in estimating hars/Delta.gif" BORDER=0 > is 12.3 J/K·mol. Thismethod gives entropy predictions that are comparable to those of a recently published groupadditivity method that utilizes 144 group contribution values.