Related Experiment Video
Updated: Sep 23, 2026

Pore-scale Imaging and Characterization of Hydrocarbon Reservoir Rock Wettability at Subsurface Conditions Using X-ray Microtomography
Published on: October 21, 2018
Prediction of molecular volume and surface of alkanes by molecular topology
1Molecular Connectivity & Drug Design Research Unit, Department of Physical Chemistry, Faculty of Pharmacy, University of Valencia, Av. V.A. Estelles s.n., 46100-Burjasot, Valencia, Spain. jorge.galvez@uv.es
Abstract:
Molecular volume and molecular surface are expressed as a function of topological degree in alkane graphs. This allows not only a straightforward approach to calculate such physicochemical magnitudes but also an interpretation of the role of the local vertex invariant (LOVI) or valence degree, delta, as well as the connectivity indices in the prediction of physicochemical properties. The interpretation is based on the concept of molecular accessibility (as introduced by Estrada, J. Phys. Chem. A 2002, 106, 9085) for which precise mathematical definitions are provided.
Related Concept Videos
Structure of Alkanes
Hydrocarbons are the simplest organic compounds composed of carbons and hydrogens. Based on the bond order between carbons, the hydrocarbons are further classified into alkanes, alkenes, and alkynes.
Alkanes are the simplest hydrocarbons with sp3 hybrid carbon atoms. These sp3...
Physical Properties of Alkanes
Nomenclature of Alkanes
The alkane nomenclature considers the length of the carbon chain, the number, and the location of the substituent to arrive at its systematic name. The IUPAC...
Predicting Molecular Geometry
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation
Mass Spectrometry: Branched Alkane Fragmentation

