Quantitative Structure–Property Relationship Prediction of Gas Heat Capacity for Organic Compounds
收藏NIAID Data Ecosystem2026-03-09 收录
下载链接：
https://figshare.com/articles/dataset/Quantitative_Structure_Property_Relationship_Prediction_of_Gas_Heat_Capacity_for_Organic_Compounds/2477206
下载链接
链接失效反馈官方服务：
资源简介：
In the present work, a quantitative structure–property
relationship
study is performed to predict gas heat capacity for a structurally
wide variety of organic compounds using the genetic function approximation
(GFA) and the adaptive neuro-fuzzy inference system (ANFIS) methods.
The simple proposed models contain only three descriptors calculated
solely from the molecular structure of compounds which are 3D-independent
descriptors. The models were validated by an external prediction set.
Good results were obtained from both models which get the squared
correlation coefficients of 0.996 and 0.997 for GFA and ANFIS, respectively.
This study discloses enhanced correlations of the heat capacity of
gases with their molecular structures, wherein the influence of the
size of molecules is found to predominate.
创建时间：
2016-02-20
