ＳＶＲＣ Model Predicting Vapor Pressure of Liquid of Pure Organic Compound

摘要

The present invention is hydrogen (H), carbon (C), nitrogen (N), oxygen (O) , sulfur (S) consists of elements, such as less than 5 kinds and provides mathematical models for predicting the number of atoms other than hydrogen with a high degree of accuracy the liquid vapor pressure (vapor pressure of liquid) of the pure organic compound consisting of not more than 25 molecules . As the above model SVRC (scaled variable reduced coordinate) model, gives you so that you know the liquid vapor pressure at different temperatures through the SVRC formula. The same formula calculation requires the value of the various parameters, the values are based on the experimental value for the liquid vapor pressure of a plurality of compounds which satisfy the conditions referred to in order to obtain them in the present invention with the values given uniquely to each compound, the were using multiple linear regression analysis and artificial neural network to establish the QSPR (quantitative structure-property relationship) prediction model for each parameter. Therefore, the above model is, if you know the specific values of the molecules presenters included in the model any molecular way, allows to predict the vapor pressure of pure liquid consisting of a molecular compound. As such, the present invention can maintain the cost and time savings by giving the experiment to provide a way to predict the value of the vapor pressure of the liquid and reliable for the number of the compounds of the experimental conditions is unknown, facilitate the research and development of related industries lays effects such as that. ;