SRC's MPBPVP (MPBPWin) Program

This program estimates the melting point (MP), boiling point (BP), and vapor pressure (VP) of organic compounds. The estimation methodology for BP is an adaptation of the Stein and Brown method [Journal of Chemical Information and Computer Science, Volume 34, pp. 581-7 (1994)]. MP is estimated by two different methods; the first is an adaptation of the Joback group contribution method (see chapter 2 of "The Properties of Gases and Liquids" by R.C. Reid et al., NY: McGraw Hill, 1987) and the second is a method that correlates MP to BP (see chapter 2 of "Environmental Exposure From Chemicals" by W.B. Neely & G.E. Blau, CRC Press, 1985). The two MPs are then weighted according to chemical structure and magnitude of the difference between the two estimates to yield a preferred (suggested) melting point. VP is estimated by three methods; all three methods use the normal BP. The first is the Antoine method (see chapter 14 of the "Handbook of Chemical Property Estimation Methods" by W.J. Lyman et al., Washington, DC: American Chemical Society, 1990). The second is the modified Grain method, and the third is the Mackay method (see Neely & Blau reference above). The MPBPVP program will then select or calculate a preferred (suggested) VP (e.g., the Grain method is recommended for solids). The newest version of MPBPVP runs under Windows (3.1, 95, 98, NT)) making the estimation of melting points, boiling points, and vapor pressures more convenient and accurate. Methods for chemical structure input now support SMILES notations as well as chemical structures produced in popular chemical drawing programs. Enhanced features of the Windows version include batch-mode data entry and an expanded database of experimental values.

Example Entry / Results (for Aniline)

The VP method was evaluated using estimated MP and BP with a set of experimental VP values for 805 chemicals with a resulting correlation coefficient of 0.94 and a mean error of 0.48.