Prediction of Physico-Chemical Properties forPolycyclic Aromatic Hydrocarbons Based on ElectronicCharacteristics of Molecules

Mikhail Yu. Dolomatov,Nataliya H Paymurzina,Ella A. Kovaleva

Prediction of Physico-Chemical Properties forPolycyclic Aromatic Hydrocarbons Based on ElectronicCharacteristics of Molecules

2019

Mikhail Yu. Dolomatov
Nataliya H Paymurzina
Ella A. Kovaleva

In organic chemistry and chemical Informatics known QSPR models (Quantitative Structure-Property Relationship) allowing to predict the various properties of polycyclic aromatic hydrocarbons (PAHs).

Keywords:

Quantitative structure–activity relationship
Molecule
Computational chemistry
Ionization energy
Vapor pressure
Chemistry
Electron affinity
Boiling point

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