Abstract
A simple molecular descriptor based on molecular structure for predicting the boiling temperature (BT) of alkanes was developed in this paper. This topological index was used to correlate the boiling temperature of aliphatic hydrocarbons with their bond-valence substituent structure instead of by atom-to-atom branching framework. The predictive power of the bond-valence substituent index (BVSI) was evaluated by comparing it with the popular predictor in literature, the Randic index and the more recently proposed index, the Fi of Manso et al. (2012). The model developed through a second order regression of the plot of the alkane’s boiling temperature versus the BVSI index proved successful in its predictive power such that the method was also applied to a combination of aliphatic hydrocarbons, the alkanes, alkenes, alkynes and cycloalkanes. This topological index provided higher correlation with small deviations compared to the topological index used for comparison. A further study of the BVSI index can be explored for other organic compounds with different functional groups and other physical properties besides their boiling temperatures in the future.
Highlights
Structural formulas are important guides in describing both the structure and the reactivity of a molecule
Since majority of molecular indices are based on graph theory, from where they are called topological index, we provide here a transformation of the bond-valence substituent index (BVSI) to the nearest form of a vertex degree graph theoretical equation as shown below
A simple, easy to calculate molecular descriptor, based on the degree of substitution of the C-C bonds of the molecular structure to predict the boiling temperature of organic compounds from hydrocarbons such as the alkanes and potentially other organic compounds has been proposed in this paper
Summary
Structural formulas are important guides in describing both the structure and the reactivity of a molecule. At the least, they indicate molecular constitution by showing the links between atoms in a molecule. Structural formulas give an approximation of electron distribution by using lines that correspond to electron pairs in bonds and dots for unshared electrons. Molecular formula arranges the relative position of all atoms in a molecule (Carey and Sunberg, 1993). It was in the second half of the nineteenth century that G. The concept of valence was recognized, i.e. carbon almost always formed four bonds, nitrogen three, KIMIKA Volume 31, Number 1, January 2020
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
