We focus on molecular graphs for all alkanes and introduce a new graph parameter which, we define as the ‘conduction’. We use this new parameter, the conduction, to develop a single-variable model that predicts the boiling point of any given alkane. We use1 as the source for the ...
The electrotopological descriptor along with some graph topological molecular fragments have been evaluated for the prediction and correlation of boiling points of alkanes and alcohols using multilinear regression analysis and artificial neural network. The electrotopological parameter gave a very good ...
CH241 Lab 1 Boiling Points of Liquids(F14) d. As you distill record the temperature often at regular intervals. e. Determine the boiling point plateau of your compound (graph if necessary). The temperature at which a graphical representation of boiling temperatures plateaus is the boiling point...
Theoretical or Mathematical/ boiling pointgraph theorymolecular configurationsorganic compoundspolynomialsstatistical analysissymmetry/ 3D molecular models4D molecular modelsideal symmetry methodalkanesThe Method of Ideal Symmetry is applied to define new 3D and 4D molecular descriptors on the basis of some ...
based on the distance sum and connectivity of a molecular graph, previously developed by our team, were extended to predict the two physicochemical properties, including normal boiling point (NBP) and molar refractivity (MR), of a large set of organic compounds consisting of alkanes, alkenes, eth...
A graph G = [V,E] consists of a finite nonempty set V of points together with a prescribed set E of unordered pairs of distinct points of V [7]. The correlation and prediction of physical-chemistry properties of pure liquids and of mixtures, such as boiling point, density, viscosity, ...