scholarly journals Total and Local Quadratic Indices of the Molecular Pseudograph's Atom Adjacency Matrix: Applications to the Prediction of Physical Properties of Organic Compounds

Molecules ◽  
2003 ◽  
Vol 8 (9) ◽  
pp. 687-726 ◽  
Author(s):  
Yovani Ponce
Keyword(s):  
Physical Properties ◽  
Organic Compounds ◽  
Adjacency Matrix

scholarly journals Removing 3,5-Dichlorophenol from Wastewater by Alternative Adsorbents

2014 ◽  
Vol 22 (341) ◽  
pp. 61-66
Author(s):  
Hana Kobetičová ◽  
Blanka Galbičková ◽  
Janka Ševčíková ◽  
Maroš Soldán
Keyword(s):  
Waste Water ◽  
Physical Properties ◽  
Benzene Ring ◽  
Organic Compounds ◽  
Oh Groups ◽  
Alternative Adsorbents

Abstract The main objective of this paper is to evaluate an efficiency of 3,5 - dichlorophenol removal from wastewater by using alternative adsorbents. Chlorophenols are organic compounds consisting of a benzene ring, OH groups and also atoms of chlorine. Chlorophenols may have a huge isomere variety that means there are differences in their chemical and physical properties. Due to their toxicity it is necessary to remove them from waste water and in this paper an alternative way of such process is described.

scholarly journals The Bond-Valence Substituent Index for Predicting the Boiling Temperatures of Aliphatic Hydrocarbons

KIMIKA ◽  
2020 ◽  
Vol 31 (1) ◽  
pp. 38-55
Author(s):  
Florentino C. Sumera ◽  
Stephani Jacutin ◽  
Jan Michael Aficial ◽  
Aileen Filipino
Keyword(s):  
Molecular Structure ◽  
Physical Properties ◽  
Organic Compounds ◽  
Topological Index ◽  
Predictive Power ◽  
Molecular Descriptor ◽  
Bond Valence ◽  
Aliphatic Hydrocarbons ◽  
Boiling Temperature ◽  
Small Deviations

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.

Mathematical Modeling of Organic Compounds and of Their Physical Properties

2009 ◽  
Author(s):  
Zoiţa Mărioara Berinde ◽  
Theodore E. Simos ◽  
George Psihoyios ◽  
Ch. Tsitouras
Keyword(s):  
Mathematical Modeling ◽  
Physical Properties ◽  
Organic Compounds
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