A new method for the determination of Henry's law constants (air-water-partition coefficients)

Properties of the tert-butyl halide solvolysis transition states

“…We have set out a multi-parameter equation, [19][20][21][22] that we have used to obtain information on the properties of a large number of neutral compounds from the effects of solvents on compound solubilities or on compound water-solvent partitions. More recently, we have extended the equations to ionic compounds such as permanent ions and ion-pairs.…”

Descriptors for High‐Energy Nitro Compounds; Estimation of Thermodynamic, Physicochemical and Environmental Properties

“…(1) is log P , where P is the molar water to solvent partition coefficient for a series of solutes, and in Eq. (2) is log K where K is the dimensionless gas phase to solvent partition coefficient for a series of solutes [10, 13, 14]. The method has been reviewed several times [9, 10, 15–17]. …”

“…In Eq. (1) and (2) the independent variables, or descriptors, are properties of the neutral solutes as follows [13–17]: E is the solute excess molar refraction in cm 3 mol −1 /10, S is the solute dipolarity/polarizability, A is the overall solute hydrogen bond acidity, B is the overall solute hydrogen bond basicity, V is McGowan's characteristic molecular volume in cm 3 mol −1 /100 and L is the logarithm of the gas to hexadecane partition coefficient at 298 K. The coefficients in Eq. (1) and Eq.…”

“…(1) and Eq. (2) are shown in Table 1 for partition from water and from the gas phase to the relevant solvents that we shall encounter [12–15, 18].…”

“…We also have two additional equations in log Ks itself, see Table 1, and so from five log P values, we can obtain no less than 12 simultaneous equations for the calculation of S , A , B , L , and log Kw . This is very significant, because log Kw , the inverse of Henry's constant, is an important physicochemical and environmental parameter [14].…”