QSPR SIMULATION OF HEAT CAPACITY OF ALDEHYDES

Abstract

The article explores QSPR models for predicting the heat capacity of chemicals in the aldehyde family. The study of the heat capacity parameter is carried out using the developed models using the following factors: topological indices; structural descriptors; information index associated with the Shannon function. Computational experiments were performed showing the high efficiency of the proposed QSPR dependencies.

Keywords

• предсказание
• брутто-формула
• топологические индексы
• структурные дескрипторы
• информационный индекс
• альдегиды
• регрессионный анализ
• теплоемкость