Solvation parameters for mercury and mercury(ii) compounds: calculation of properties of environmental interest

Abstract

Descriptors have been determined for four inorganic mercury(II) species and for seventeen organic mercury(II) species, using experimental literature data. These descriptors can then be used in equations that we have already set out in order to estimate a large number of physicochemical properties. These include the water to octanol partition coefficient and the gas to water partition coefficient. For the organic mercury(II) species, including dimethylmercury and the methylmercury(II) halides, the latter has been estimated over the temperature range 273-373 K.Eqn ( 2) is used for gas to solvent partitions, as log K s , where K s is defined similarly to K w . Both eqn (1) and eqn (2) can be used for the gas to water partition. The independent variables in eqn (1) and eqn (2) are solute descriptors as follows. 10,11 E is the solute excess molar refraction in units of (cm 3 mol À1 )/10, S is the solute dipolarity/polarizability, A and B are the overall or summation hydrogen bond acidity and basicity, V is the McGowan characteristic volume 27 in units of (cm 3 mol À1 )/100, and L is the logarithm of the gas to hexadecane partition coefficient at 298 K.The use of eqn (1) and eqn (2) in the determination of descriptors has been described in detail, 10,11 and numerous examples are available. [28][29][30][31][32] Equations on the lines of eqn (1) and eqn (2) are set

A group contribution method for predicting the solubility of mercury

“…The AARD for mercury in benzene, toluene, and o-xylene was 1.87% for 8 data points over a temperature range of 273. 15 The results presented in Fig. 4 of the Polishuk et al [19] study show that the predicted solubility of mercury in toluene using PC-SAFT and PR EoS at 293.15 • C was 0.91 ppm and 1.05 ppm, respectively, while the experimental solubility was 0.98 ppm.…”

“…One powerful method is molecular simulation, which requires force fields to be parameterized between all species in the solution. This work has been focused particularly on systems containing elemental mercury [15] and some mercury compounds [16,15] in water. While these methods offer the possibility of predicting thermodynamic properties of system containing mercury, they are computationally intensive and not suitable for use in process scale simulations (e.g., in a refinery).…”

Electrode reactions and electroanalysis of organomercury compounds

“…174 The solubility of AlkHgX in aqueous salt media was usually 10 73 ± 10 74 mol litre 71 (Ref. 289), whereas for [RHg ads ] n this value was at least one order of magnitude smaller. 124`O rganic calomels' such as XHgHg(X H HgHg)R (see Section III) proved to be virtually insoluble in all known solvents.…”

Partition of compounds from water and from air into the wet and dry monohalobenzenes

“…Application of eqn (1) then yielded 47 values of log K s and log P s for transfer from the gas phase and from water to dry bromobenzene. In the equation for log K s the b-coefficient was statistically not significant and was omitted to leave: log K s (bromobenzene, dry) = À0.067(0.027) À 0.425(0.072)E + 1.218(0.115)S + 0.922(0.125)A For transfer from water to wet bromobenzene, log P s values for 79 solutes were available, mostly from the MedChem database, 22 together with values for diethyl ether and tetrahydrofuran, 67 crown ethers, 1-6,72 mercury, 64 methylmercury(II) chloride, 65 and phenylmercury(II) chloride. 65 Eqn ( 19) and ( 20 17) and (19) shows that the two sets of coefficients differ statistically only for the a-and b-coefficient; neither of the terms aA or bB makes a significant contribution.…”