Structure-Property Relationships-Determination of the Vapor Pressure of Hydrocarbons and Oxygenated Compounds using Multifunctional Autocorrelation Method (MAM)
M. Chastrette, Dominique Cretin · SAR and QSAR in environmental research · 1995
The vapor pressure of 366 monofunctional compounds (142 alkanes, 114 alkenes, 44 alcohols, 21 ketones, 12 ethers and 33 esters) was estimated by the multifunctional autocorrelation method0.5 MAM. The components of the autocorrelation vectors were first calculated with the Bondi's surface areas. For hydrocarbons, a single vector was used, whereas for functional compounds a lipophilic and a functional surface vectors (SL and SF) were necessary. Good correlations were obtained when the calculation of log VP was performed separately for each family. The results became rather poor when the global set was considered. The 0.5 MAM method was then tested with vapor pressure vectors, calculated from specific contributions to the vapor pressure that were determined directly from experimental vapor pressures. The use of two VP vectors (VPL and VPF) was no longer necessary to obtain good estimates. For each family the results obtained were similar to those obtained with SL and SF vectors, whereas an important improvement was obtained on the set of 366 compounds. An excellent correlation was obtained with only the VP0 component: log VP= -0.93 VP0+5.043(n = 366, r = 0.989, s = 0.14, F=17209).