Estimation of the vapour pressure of non-electrolyte organic compounds via group contributions and group interactions

Solid state and sub-cooled liquid vapour pressures of cyclic aliphatic dicarboxylic acids

“…It has recently been suggested that the Moller et al (2008) method becomes increasingly inaccurate as the number of functional groups increases (Compernolle et al, 2010), however the majority of compounds in this study only have two groups. Table 4 shows the two different boiling points used, the Stein and Brown (1994) boiling points are higher by 2-7 K for the cyclic compounds (excepting levoglucosan) but are lower by similar amounts for the straight chain and methyl substituted diacids.…”

“…The sub-cooled liquid vapour pressure also allows more direct comparison with theoretical vapour pressure estimation methods which predict the subcooled state (e.g. Nannoolal et al, 2008;Moller et al, 2008).…”

“…All the methods here also require the normal boiling point, T b , to be calculated separately. Together they described the vapour pressure from 1 atmosphere at the normal boiling point down the pressure at the required temperature, in this case 298 K. The three vapour pressure methods used are the Nannoolal et al (2008) and the Moller et al (2008) methods both with T b by Nannoolal et al (2004), and the Myrdal and Yalkowsky (1997) method with T b by Stein and Brown (1994). The methods are briefly outlined here, for more detailed descriptions see Barley and McFiggans (2010) or Booth et al (2010).…”

“…It was used to calculate both normal boiling points (Nannoolal et al, 2004) and then the slope of the vapour pressure line (Nannoolal et al, 2008). The Moller et al (2008) method is a refinement of the Nanoolal et al (2008) method. It features an additional term to improve predictions for aliphatic alcohols and carboxylic acids, new size dependent groups to improve predictions for several functional groups, and new hydrocarbon groups.…”

“…Vapour pressure estimates were made using 3 methods; Nannoolal et al (2004) T b with Moller et al (2008) vapour pressures, Nannoolal et al (2004 T b with Nannoolal et al (2008) vapour pressures andStein andBrown (1994) T b with Myrdal and Yalkowsky (1997) vapour pressures. It has recently been suggested that the Moller et al (2008) method becomes increasingly inaccurate as the number of functional groups increases (Compernolle et al, 2010), however the majority of compounds in this study only have two groups.…”