Calculating Flash Point Numbers from Molecular Structure: An Improved Method for Predicting the Flash Points of Acyclic Alkanes
- Publication date
- Publisher
Abstract
We report a novel method for calculating flash points of acyclic alkanes from flash point numbers, <i>N</i><sub>FP</sub>, which can be calculated from experimental or calculated boiling point numbers (<i>Y</i><sub>BP</sub>) with the equationNFP=1.020YBP−1.083Flash points (FP) are then determined from the relationshipFP(K)=23.369NFP2/3+20.010NFP1/3+31.901For a data set of 102 linear and branched alkanes, the correlation of literature and predicted flash points has <i>R</i><sup>2</sup> = 0.985 and an average absolute deviation of 3.38 K. <i>N</i><sub>FP</sub> values can also be estimated directly from molecular structure to produce an even closer correspondence of literature and predicted FP values. Furthermore, <i>N</i><sub>FP</sub> values provide a new method to evaluate the reliability of literature flash point data
