Chen, Chan-Cheng published the artcilePrediction of Flash Point of Organosilicon Compounds Using Quantitative Structure Property Relationship Approach, HPLC of Formula: 14799-94-1, the publication is Industrial & Engineering Chemistry Research (2010), 49(24), 12702-12708, database is CAplus.
Flash point (FP) is the primary property to classify flammable liquids to assess their fire and explosion hazards. Due to technol. advancement in discovering or synthesizing new compounds, there is often a significant gap between the demand for such data and their availability. Reliable methods to estimate the FP of a compound are indispensable. This work used a quant. structure property relationship study to predict the FP of organosilicon compounds To establish and validate proposed models, a dataset of 230 organosilicon compounds was collected and divided into a training set of 184 compounds and a testing set of 46 compounds A step-wise regression method selected the required mol. descriptors to predict organosilicon compound FP from 1538 mol. descriptors. Depending on the p-value to accept a descriptor to enter the model, models with different number of descriptors were obtained. Thus, 13- and 6-descriptor models were obtained with resp. p-values of 5 × 10-4 and 1 × 10-5. The 6-descriptor model fit the training data with R2 = 0.8981; it predicted test data with Q2 = 0.8533. The 13-descriptor model fit the training data with R2 = 0.9293; it predicted test data with Q2 = 0.9245. Average predictive errors were <5% for both proposed models and they are useful for many practical applications since they used only mol. structure-based calculated descriptors.
Industrial & Engineering Chemistry Research published new progress about 14799-94-1. 14799-94-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(hexyl)(methyl)silane, and the molecular formula is C7H16Cl2Si, HPLC of Formula: 14799-94-1.
Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics