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.HPLC of Formula: 20324-33-8 This article mentions the following:
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. In the experiment, the researchers used many compounds, for example, 1-((1-((1-Methoxypropan-2-yl)oxy)propan-2-yl)oxy)propan-2-ol (cas: 20324-33-8HPLC of Formula: 20324-33-8).
1-((1-((1-Methoxypropan-2-yl)oxy)propan-2-yl)oxy)propan-2-ol (cas: 20324-33-8) belongs to ethers. Ether is less polar than esters, alcohols or amines because of the oxygen atom that is unable to participate in hydrogen bonding due to the presence of bulky alkyl groups on both sides of the oxygen atom. But ether is more polar than alkenes. Ethyl ether is an excellent solvent for extractions and for a wide variety of chemical reactions. It is also used as a volatile starting fluid for diesel engines and gasoline engines in cold weather. Dimethyl ether is used as a spray propellant and refrigerant. Methyl t-butyl ether (MTBE) is a gasoline additive that boosts the octane number and reduces the amount of nitrogen-oxide pollutants in the exhaust. The ethers of ethylene glycol are used as solvents and plasticizers.HPLC of Formula: 20324-33-8
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem