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QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals

Pérez González, Maykel et al · SEDICI UNLP · 2004

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Author / responsible party
Pérez González, Maykel et al
Publisher
SEDICI UNLP
Year
2004
Language
English

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We report the results of a calculation of the normal boiling points of a representative set of 200 organic molecules through the application of QSPR theory. For this purpose we have used a particular set of flexible molecular descriptors, the so called Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals. Although in general the results show suitable behavior to predict this physical chemistry property, the existence of some deviant behaviors points to a need to complement this index with some other sort of molecular descriptors. Some possible extensions of this study are discussed. SCOPUS

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APA 7

Pérez González, M. E. A. (2004). QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals. http://sedici.unlp.edu.ar/handle/10915/35121

MLA

Pérez González, Maykel et al. "QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals." 2004. http://sedici.unlp.edu.ar/handle/10915/35121.

Chicago

Pérez González, Maykel et al. 2004. "QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals.". http://sedici.unlp.edu.ar/handle/10915/35121.

Harvard

Pérez González, M. E. A. 2004, QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals, SEDICI UNLP, available at: http://sedici.unlp.edu.ar/handle/10915/35121 [Accessed 10 Aug. 2026].

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Title
QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals
Author / contributors
Pérez González, Maykel et al
Publisher
SEDICI UNLP
Publication year
2004
Language
English

Subjects

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Ciencias Exactas; Física; physical chemistry; boiling point; quantitative structure property relation; correlation weighting of atomic orbitals; flexible molecular descriptors; quantum theory; macrocyclic compounds; organic chemicals; regression analysis; transition temperature
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