Indonesian Journal of Chemistry
Vol 2, No 2 (2002)

QUANTITATIVE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND MELTING POINT OF SEVERAL ORGANIC COMPOUNDS

Iqmal Tahir (Austrian-Indonesian Centre for Computational Chemistry, Gadjah Mada University, Yogyakarta)
Karna Wijaya (Austrian-Indonesian Centre for Computational Chemistry, Gadjah Mada University, Yogyakarta)
M Utoro Yahya (Austrian-Indonesian Centre for Computational Chemistry, Gadjah Mada University, Yogyakarta)
Muzakky Yapin (Akademi Perawatan Darul ‘Ulum, Jombang)



Article Info

Publish Date
08 Jun 2010

Abstract

Quantitative  Structure - Property  Relationships (QSPR) analysis of the Melting Point (m.p) of 349 organic compounds using molecular descriptors based on linear regression have been done. The experiment m.p. values were collected from the CRC Hand Book of Chemistry and Physic 81th [1]. Molecular description of each compound was described in the form of the number of atoms and number of chemical bonding. This study was made in the form of normal melting point (in Kelvin unit) as the linear function of all molecular descriptor. The best equation model was determined by regression multilinear analysis and the result showed that the melting point is linearly correlated  with:   n(Csek alf), n(Cter alf), n(Csek sik), n(Cter sik), n(Csek arm), n(Cter arm), n(O), n(N), n(F), n(Cl), n(C-C sik), n(C=C arm), n(C1=C2), n(C2=C3), n(C-O), n(C-Br), n(C-I), n(N-H), n(Z), n(ortho), n(meta), n(para), (BM), n(C-H)2, n(H x BM) and n(Cprim x BM). The QSPR equation is significant at 95 % level and has statistical parameters: n = 349, r = 0.943, SD = 24.336 and Fexp = 99.326,  respectively.

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Journal Info

Abbrev

ijc

Publisher

Subject

Chemical Engineering, Chemistry & Bioengineering Chemistry

Description

Indonesian Journal of Chemistry is an International, peer-reviewed, open access journal that publishes original research articles, review articles, as well as short communication in all areas of chemistry including applied chemistry. The journal is accredited by The Ministry of Research, Technology ...