Rapid QSPR model development technique for prediction of vapor pressure of organic compounds

Alan R. Katritzky; Svetoslav H. Slavov; Dimitar A. Dobchev; Mati Karelson

doi:10.1016/j.compchemeng.2006.10.001

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Rapid QSPR model development technique for prediction of vapor pressure of organic compounds

Journal article

Peer reviewed

Rapid QSPR model development technique for prediction of vapor pressure of organic compounds

Alan R. Katritzky, Svetoslav H. Slavov, Dimitar A. Dobchev and Mati Karelson

Computers & chemical engineering, Vol.31(9), pp.1123-1130

01/09/2007

DOI: https://doi.org/10.1016/j.compchemeng.2006.10.001

Abstract

BLMR

CODESSA Pro

QSPR

Vapor pressure

A novel QSPR development technique is proposed with the aim to combine the advantages of the two methods most frequently applied. A quantitative structure–property relationship (QSPR) is developed using this technique to relate the molecular structures of 645 diverse organic compounds to their vapor pressures at 25 °C expressed as log VP. The compounds are encoded with topological, electronic, geometrical, and hybrid type descriptors calculated by CODESSA PRO software. The best QSPR model involves four descriptors and has R 2 = 0.937, F = 2364.1 and s = 0.366.

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Title: Rapid QSPR model development technique for prediction of vapor pressure of organic compounds
Creators - without role: Alan R. Katritzky - University of Florida
Svetoslav H. Slavov - University of Florida
Dimitar A. Dobchev - University of Florida
Mati Karelson - University of Tartu
Publication Details: Computers & chemical engineering, Vol.31(9), pp.1123-1130
Publisher: Elsevier Ltd
Identifiers: 9939554308331
Academic Unit: King Abdulaziz University
Language: English
Resource Type: Journal article