Modeling Document
Applicability: Cranium, Synapse (core versions 0326+)

Modeling documents enable you to create and improve estimation techniques from physical property data. These new parameter sets, binary interaction parameters, and group contributions can be used by Synapse to design new chemical products and by Cranium to estimate the properties of these new chemicals.

Example Uses
  • Create a document containing vapor pressure parameters for all the chemicals in your corporate knowledge base. (see video)
  • Determine the van Laar binary interaction parameters for a mixture of chemicals with known activity coefficient data. (see video)
  • Calculate the Antoine parameters for a fragrance chemical that are applicable at lower temperatures. (see video)
  • Add a contribution for a new silicon group to a commonly used group contribution technique using data on a set of similar chemicals. (see video)
Document Chapters

A modeling document contains four chapters. Each of these chapters can be accessed by clicking on its corresponding tab in the document's Tab Pane.

Chapter Description
Summary Chapter manages title, descriptions and other information about the Knowledge Base document
Multiple Regressions Chapter manages the entities, compilation code, and property values needed to perform a multiple linear regression
Technique Regressions Chapter manages the entities, compilation code, and property values needed to perform a multiple linear regression
References Chapter manages the details of references used through the document
Related Documentation
Topic Description
Getting Started using Synapse provides a quick tour of Synapse's capabilities including examples of chemical product design.
Getting Started using Cranium provides a quick tour of Cranium's capabilities including a discussion of structure editing.
Estimating Chemical Properties a short video demonstrating how to estimate the physical properties of chemicals using either Synapse or Cranium.
Estimating Mixture Properties a short video demonstrating how to estimate the physical properties of mixtures using either Synapse or Cranium.