Calculating Flash Point Numbers from Molecular Structure: An Improved Method for Predicting the Flash Points of Acyclic Alkanes
Felix A. Carroll, Chung‐Yon Lin, Frank Herbert Quina · Energy & Fuels · 2009
We report a novel method for calculating flash points of acyclic alkanes from flash point numbers, N FP, which can be calculated from experimental or calculated boiling point numbers ( Y BP ) with the equation Flash points (FP) are then determined from the relationship For a data set of 102 linear and branched alkanes, the correlation of literature and predicted flash points has R 2 = 0.985 and an average absolute deviation of 3.38 K. N FP values can also be estimated directly from molecular structure to produce an even closer correspondence of literature and predicted FP values. Furthermore, N FP values provide a new method to evaluate the reliability of literature flash point data.