QSPR Flash Point Prediction of Solvents Using Topological Indices for Application in Computer Aided Molecular Design was written by Patel, Suhani J.;Ng, Dedy;Mannan, M. Sam. And the article was included in Industrial & Engineering Chemistry Research in 2009.SDS of cas: 115-84-4 The following contents are mentioned in the article:
Incorporating consideration for safety issues while selecting solvents for processes has become crucial in light of the chem. process accidents involving solvents that have taken place in recent years. Computer aided mol. design (CAMD) is a methodol. that was researched recently for designing compounds with required target properties and can be applied for selection of safer solvents as well. An important aspect of this methodol. concerns the prediction of properties given the structure of the mol. This paper utilizes one such emerging method for prediction of a hazardous property, flash point, which is indicative of the flammability of solvents. Quant. structure property relationship (QSPR) and topol. indexes were used in this paper to predict flash point properties of different classes of solvents. Multiple linear regression and back-propagation neural network anal. were used to model the flash point. The neural network model showed higher accuracy (training set, r = 0.948, R2 = 0.898). However, there are certain limitations associated with using QSPR in CAMD which have been discussed and need further work. This paper advances the “forward problem” of CAMD using QSPR which was not researched extensively in the past. This study involved multiple reactions and reactants, such as 2-Butyl-2-ethylpropane-1,3-diol (cas: 115-84-4SDS of cas: 115-84-4).
2-Butyl-2-ethylpropane-1,3-diol (cas: 115-84-4) belongs to alcohols. Because alcohols are easily synthesized and easily transformed into other compounds, they serve as important intermediates in organic synthesis. Converting an alcohol to an alkene requires removal of the hydroxyl group and a hydrogen atom on the neighbouring carbon atom. Dehydrations are most commonly carried out by warming the alcohol in the presence of a strong dehydrating acid, such as concentrated sulfuric acid.SDS of cas: 115-84-4
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts