MKS - Version CRANIUM -Chemical and Mixture Physical Property Estimation Software
Cranium is a software package dedicated to estimating the physical properties of chemicals and mixtures, crucial for scientific and industrial applications. Users can input molecular structures directly or import them from other chemistry software tools, simplifying the estimation process. To estimate properties, Cranium employs an advanced set of Applicability and Accuracy rules, selecting optimal estimation techniques for over 30 physical attributes. The platform caters to both new chemicals and mixtures, offering flexibility in data input with options like mole fraction, mole percent, weight fraction, and weight percent. It automatically handles concentration conversions, aiding in accurate assessments. For complex estimation tasks, Cranium features recursive techniques to derive necessary data input values, utilizing boiling point, critical temperature, and pressure where needed. Export capabilities allow seamless integration with process simulators, analytical tools, and other chemical software solutions. Consistently updated with emerging estimation techniques, Cranium remains at the forefront of its field, offering four distinct editions tailored to diverse user needs.
With Cranium, our physical property estimation software package, you can:
- generate estimates by simply drawing your chemical's molecular structure or entering your mixture's composition
- estimate values for more than 30 physical properties including constant properties, solubilities, safety properties, environmental properties, temperature and pressure dependent properties and phase equilibria
- create a database to manage the physical property data for all your important chemicals and formulations
- tailor Cranium's estimation strategy by entering rules on each estimation technique
- easily add your own, estimation technique capturing and retaining your company's hard earned proprietary physical property knowledge
- generate graphs to compare physical properties estimated by different techniques or for general analysis and presentation
- export physical property values to process simulators, spreadsheets, and other chemical software
To estimate the physical properties of a new chemical, you simply need to draw the chemical's molecular structure and issue Cranium's Estimate Properties command. Cranium will use a set of Applicability and Accuracy rules to select the best estimation technique for more than 30 physical properties. You can also import molecular structures into Cranium from popular chemistry software tools.
To estimate the physical properties of a new mixture, you simply need to enter the chemical components and compositions. You may use units of mole fraction, mole percent, weight fraction and weight percent. Cranium will perform all concentration conversions before estimating the mixture's physical properties.
Certain estimation techniques require the input of physical properties. For example, many vapor pressure estimation techniques require the input of boiling point, critical temperature and critical pressure. If data values are not available for these properties, Cranium will recursively estimate them again choosing the best estimation technique for each property.
We are continually evaluating and adding new estimation techniques:
- we first compile the data needed to evaluate a new technique
- we code the technique into a knowledge base document using Cranium's simple input language
- we use the analysis tools within Cranium to determine the applicability and accuracy of the technique
- we finally post the updated knowledge base on our website where our users can download the new data and new technique
Cranium come in four editions:
- Professional Edition: the Professional Edition provides an extensive windows interface, physical property data management, physical property estimation, and capabilities for graphing, reporting, and machine learning. The defining feature of the Professional Edition is that it enables you to create new documents, add new property data, enter new chemical structures, add new references, and even write new estimation techniques.
- Basic Edition: the Basic Edition also provides an extensive windows interface, physical property data management, physical property estimation, and capabilities for graphing, reporting, and machine learning. However, unlike the Professional Edition, none of your changes or additions can be saved with the Basic Edition. This makes the Basic Edition a great choice for experimentation. You may download the Basic Edition from our website.
- WebServer Edition: the WebServer Edition manages physical property data, provides physical property estimates, and has capabilities for graphing, reporting, and exporting. However. the WebServer Edition’s key capability is that it provides access to these data, estimates, and graphs via API requests over the Internet.
- Component Edition: The Component Edition manages physical property data, provides physical property estimates, and has capabilities for graphing, reporting, and exporting. However, the Component Edition’s key capability is that these data management and property estimation capabilities can be accessed by other Windows applications via a COM interface.