Patent ID: 8370076

Claim:
A method of manufacturing a chemical compound that includes at least one electrolyte, the method comprising: a) modeling at least one physical property including activity coefficient, vapor pressure, solubility, boiling point, freezing point, and octanol/water partition coefficient of a mixture of the at least one electrolyte dissolved in at least one solvent by the computer implemented steps of: i) determining a conceptual segment, instead of a molecular structural segment, for the at least one electrolyte dissolved in the at least one solvent, the conceptual segment being determined from in-mixture behavior of the at least one electrolyte, including for the at least one electrolyte, (a) identifying at least a conceptual electrolyte segment and any other conceptual segment as one of a hydrophobic segment, a hydrophilic segment, or a polar segment, wherein a representation of the at least one electrolyte includes the conceptual electrolyte segment for the electrolyte, and (b) defining at least a segment number for the conceptual electrolyte segment, the segment number being based on experimental data and being one of carried in a databank of molecular descriptors of known electrolytes or obtained using a calculator of molecular descriptors of unknown electrolytes by best fit of experimental phase equilibrium data for binary systems of unknown electrolytes and reference electrolytes; ii) using the determined conceptual electrolyte segment, computing at least one physical property including activity coefficient, vapor pressure, solubility, boiling point, freezing point, and octanol/water partition coefficient of the mixture by determining an activity coefficient of the at least one electrolyte, the activity coefficient being formed of at least a local composition interaction contribution to the activity coefficient for the at least one electrolyte based on the determined conceptual segments; and iii) providing an analysis of the computed physical property, wherein the analysis forms a model of the at least one physical property of the mixture; and b) using the formed model in implementing a manufacturing process for manufacturing the chemical compound, said manufacturing process including the at least one electrolyte dissolved in the at least one solvent in at least one step in manufacturing the chemical compound, such that the chemical compound as manufactured has the at least one physical property of the mixture determined by the model.