A novel QSPR model for prediction of lower flammability limits of organic compounds based on support vector machine was written by Pan, Yong;Jiang, Juncheng;Wang, Rui;Cao, Hongyin;Cui, Yi. And the article was included in Journal of Hazardous Materials in 2009.Synthetic Route of C7H14O3 The following contents are mentioned in the article:
A quant. structure-property relationship (QSPR) study is suggested for the prediction of lower flammability limits (LFLs) of organic compounds Various kinds of mol. descriptors were calculated to represent the mol. structures of compounds, such as topol., charge, and geometric descriptors. Genetic algorithm was employed to select optimal subset of descriptors that have significant contribution to the overall LFL property. The novel chemometrics method of support vector machine was employed to model the possible quant. relationship between these selected descriptors and LFL. The resulted model showed high prediction ability that the obtained root mean square error and average absolute error for the whole dataset were 0.069 and 0.051 volume%, resp. The results were also compared with those of previously published models. The comparison results indicate the superiority of the presented model and reveal that it can be effectively used to predict the LFL of organic compounds from the mol. structures alone. This study involved multiple reactions and reactants, such as Ethyl 3-ethoxypropanoate (cas: 763-69-9Synthetic Route of C7H14O3).
Ethyl 3-ethoxypropanoate (cas: 763-69-9) belongs to esters. Esters typically have a pleasant smell; those of low molecular weight are commonly used as fragrances and are found in essential oils and pheromones. Cyclic esters are called lactones, regardless of whether they are derived from an organic or inorganic acid. One example of an organic lactone is γ-valerolactone.Synthetic Route of C7H14O3
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics