QSPR QSPR Method for Predicting Autoignition Temperature of Organic Compound

摘要

The present invention relates to a QSPR method for predicting the spontaneous ignition temperature of a compound, more specifically, it is a compound that collects an organic compound that can obtain the spontaneous ignition temperature experimental data of the compound, Compound by road It is a compound from a two-dimensional structure Organic compound that selects a common molecular presenter that expresses its physico-chemical characteristics and then establishes a spontaneous ignition temperature prediction model using a common molecular presenter selected by the road It is a QSPR Related to the method. According to the QSPR method of predicting the spontaneous ignition temperature according to the present invention, it is possible to predict the spontaneous ignition temperature value theoretically with high accuracy only by the two-dimensional molecular structure data, thereby saving the cost and time required for the experiment, It allows us to guess the value of molecules that are unable to obtain spontaneous ignition temperature values. As a result, through the present invention, it can be a great help to enhance stability in the chemical industry. In addition, various organic compounds using the molecular presenter used in the predictive model can be analyzed for the properties and reaction mechanism of the spontaneous ignition temperature and its relevance, and the machine learning method used in the model is to use various molecular presenter as an independent variable Since it can be expressed by a statistical function, it is possible to grasp the relationship between the substance and the variable to be predicted through the correlation expression between independent variables.;