The quantitative structure–property relationship (QSPR) method is used to develop the correlation between structures of crude oil hydrocarbons (80 compounds) and their boiling point and water solubility. Sub-structural molecular fragments (SMF) calculated from structure alone were used to represent molecular structures. A subset of the calculated fragments selected using stepwise regression (fo...

The fact that the properties of a molecule are tightly connected to its structural  characteristics  is one of the fundamental concepts in chemistry. In this connection,  graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. So ,  a novel method for computing the new descriptors to construct a quantitative rela...

The quantitative structure-property relationship (QSPR) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. Molecular descriptors calculated from structure alone were used to represent molecular structures. A subset of the calculated descriptors selected using a genetic algorithm (GA) was used in the QSPR model development...

introduction: long term complications of hepatitis c virus (hcv) infection include fibrosis, cirrhosis, and hepatocellular carcinoma and although the disease is treatable with the newly introduced direct acting antivirals, but factors such as drug resistance, viral genotype and adverse effects can limit the effectiveness of therapy. therefore, development of effective, safe and affordable proph...

the structure of n,n'-bis(2-hydroxybenzylidene)-2,2-dimethyl-1,3-propanediamine, c19h22n2o2, has been studied at low temperature (120k) by means of single-crystal x-ray diffraction. solving the structure shows an orthorhombic unit cell, with p212121 space group, z = 4, a = 6.1046 (4) å, b = 15.8349 (11)å, c = 17.2898 (12) å and v = 1671.3 (2) å3. there are two relatively strong hydrogen bonds (...

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

In theoretical chemistry, molecular structure descriptors are used to compute properties of chemical compounds. Among them Wiener, Szeged and detour indices play significant roles in anticipating chemical phenomena. In the present paper, we study these topological indices with respect to their difference number.