Methods Of Modeling Physical Properties Of Chemical Mixtures And Articles Of Use

Abstract

Included are methods for modeling at least one physical property of a mixture of at least two chemical species. One or more chemical species of the mixture are approximated or represented by at least one conceptual segment. The conceptual segments are then used to compute at least one physical property of the mixture. An analysis of the computed physical properties forms a model of at least one physical property of the mixture. Also included are computer program products and computer systems for implementing the modeling methods.

1 . A computer system for modeling at least one physical property of a mixture of at least two chemical species, the computer system comprising:
 a) a user input means for determining chemical data from a user;   b) a digital processor coupled to receive determined chemical data from the input means, wherein the digital processor executes a modeling system in working memory, wherein the modeling system:
 i) uses the chemical data to determine at least one conceptual segment for each of the at least two chemical species, including, for each conceptual segment, defining an identity and an equivalent number for the conceptual segment; 
 ii) uses the determined at least one conceptual segment to compute at least one physical property of the chemical mixture; and 
 iii) provides an analysis of the computed at least one physical property, the analysis forms a model of the at least one physical property of the mixture; and 
   c) an output means coupled to the digital processor, the output means provides to the user the formed model of the at least one physical property of the chemical mixture.   
     
     
         2 . The computer system of  claim 1 , wherein the computer system enables transmission of some portion of at least one of chemical data as the formed model over a global network. 
     
     
         3 . The computer system of  claim 1 , wherein the computer system enables transmission of some portion of at least one of the chemical data and the formed model over a global network. 
     
     
         4 . A pharmaceutical compound manufactured by a process that includes a modeling method, wherein the modeling method models at least one physical property of a mixture of at least two chemical species and comprises the computer implemented steps of:
 a) determining at least one conceptual segment for each of the at least two chemical species, including defining an identity and an equivalent number of each of the at least one conceptual segment;   b) using the determined at least one conceptual segments, computing at least one physical property of the mixture; and   c) providing an analysis of the computed physical property, wherein the analysis forms a model of the at least one physical property of the mixture.   
     
     
         5 . A method of modeling at least one physical property of a mixture of at least two chemical species using a modeler, the method comprising the computer implemented steps of:
 a) providing at least one conceptual segment, instead of a molecular structural segment, to a modeler, the modeler during execution being formed of (i) a databank of conceptual segments of chemical species, and (ii) a calculator of physical properties of the mixture, the modeler being configured to be executable by a processor;   b) in response the modeler using the at least one conceptual segment to compute at least one physical property of the mixture, including any one of vapor pressure, solubility, boiling point, freezing point, octanol/water partition coefficient, or a combination thereof;   c) analyzing the computed at least one physical property using the modeler, in a comparison to the computed at least one physical property of other mixtures of at least two chemical species, and forming therefrom a model of the at least one physical property of the mixture; and   d) outputting the formed model from the modeler to a computer display monitor.