Quantitative Structure–Property Relationship For Liquid Heat Capacity of Alcohols

In this work a new simple qspr model with only three parameters was developed for prediction the liquid heat capacity of alcohols from their molecular structures# by using the modified particle swarm optimization (mpso)-multiple linear regression (mlr) a subset of relevant descriptors from a large pool of descriptors was selected and a linear model is developed# the qspr model was validated using internal and external validation methods# the mpso-mlr model can give satisfactory prediction results with respect to squared correlation coefficient (r2) of 0#925 and root mean squares error (rmse) of 16#847 for data set# interpretation of the model descriptors indicated that the branching and atom composition diversity of a molecule is the most important factor affecting the liquid heat capacity of an alcohol#