PredictingBoiling Points and Flash Pointsof Monochloroalkanes from Structure.

Boilingpoints (TB) of acyclic monochloroalkanesare predicted from their boiling point numbers (YBP) with the relationship previously established for hydrocarbons, TB(K) = −16.802 YBP2/3+ 337.377 YBP1/3– 437.883. The YBPvalues aredetermined from molecular structure through the relationship YBP= 1.726 + ICl+ 2.779C+ 1.716M3+1.564M+ 4.204E3+ 3.905E– 0.329D+ 0.241G+ 0.479V+ 0.574S. Here IClis a contribution to the YBPvalue resulting from the substitution of Cl for H onan alkane, while the other parameters are the same as those reportedearlier for calculating YBPvalues ofalkanes. For a data set of 82 acyclic monochloroalkanes having from4 to 20 carbon atoms, the average absolute deviation between reported TBvalues and those predicted with these equationswas 1.39 K, and the R2of the correlationwas 0.999. In addition, the calculated YBPvalues provide a useful means to predict the flash points of monochloroalkanesthrough the relationship TFP(K) = 150.5ln(YBP) – 185.6. [ABSTRACT FROM AUTHOR]