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Dyah Styarini
Research Centre for Chemistry – Indonesian Institute of Sciences (Pusat Penelitian Kimia - LIPI) Kawasan PUSPIPTEK Serpong 15314, Tangerang, Banten, Indonesia. Tel: +62-21-7560929, Fax: +62-21-7560549
Chemical Engineering, Chemistry & Bioengineering Control & Systems Engineering Energy Materials Science & Nanotechnology

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A QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR) EVALUATION OF CRITICAL VOLUME OF UNSATURATED HYDROCARBON ALKENES AND ALKYNES USING SIMPLE CONNECTIVITY INDICES Oman Zuas; Dyah Styarini
Reaktor Volume 12, Nomor 4, Desember 2009
Publisher : Dept. of Chemical Engineering, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (449.382 KB) | DOI: 10.14710/reaktor.12.4.260 – 267

Abstract

A quantitative structure-property relationships (QSPR) was used in this study to relate the critical volume (Vc) of unsaturated hydrocarbons alkenes and alkynes compounds to their molecular structures. A QSPR study of Vc was performed on the basis of simple connectivity indices (SCI’s). The obtained QSPR model is predictive and requires only one SCI descriptor in the calculation with statistical parameters including standard coefficient correlation (R2)=0.997, cross-validated correlation coefficients (Q2)=0.976, and average absolute error (AAE)=0.12. Application of the best QSPR model to a testing set of 30 alkenes and alkynes demonstrates good predictability without the needs in any experimental physicochemical properties data.
Co-Authors Oman Zuas