CRANIUM - Property Estimation Software

Cranium is a physical property estimation software package capable of predicting values for more than 30 physical properties. Estimates are generated for both pure components and mixtures. Simply draw your compound's molecular structure or enter its composition and Cranium automatically analyzes the structure for important functional groups, selects the best estimation technique, retrieves any required property data, and provides you with the most accurate estimate possible.

Estimated Physical Properties

Some of the properties Cranium estimates include:

  • Absolute Entropy
  • Acentric Factor
  • Activity Coefficient
  • Aquatic Toxicity
  • Boiling Point
  • Bubble Point
  • Chemical Oxygen Demand
  • Critical Pressure
  • Critical Temperature
  • Critical Volume
  • Densities
  • Diffusion Coefficients
  • Dew Point
  • Enthalpy of Formation
  • Enthalpy of Fusion
  • Enthalpy of Vaporization
  • Flash Point
  • Freezing Point
  • Fugacity Coefficient
  • Gibbs Energy of Formation
  • Heat Capacities
  • Henry's Constant
  • Lower Flammability Limit
  • Melting Point
  • Molecular Weight
  • Octanol-Water Partition
  • Refractive Index
  • Solubility Parameter
  • Surface Tension
  • Thermal Conductivities
  • Upper Flammability Limit
  • Vapor Pressure
  • Viscosities
  • Water Solubility
Estimation Techniques

We are continually adding new estimation techniques to Cranium. Click here for a current listing of techniques. Below is an abbreviated listing of some of the techniques included in Cranium's Common Chemicals knowledge base:

  • Activity Coefficient, VLE - f(T,P,X)
    • Holmes + van Winkle, Margules - 500 mmHg
    • Holmes + van Winkle, van Laar - 500 mmHg
    • Holmes + van Winkle, Wilson - 760 mmHg
    • DECHEMA, Margules - 500 mmHg
    • DECHEMA, NRTL - 500 mmHg
    • UNIFAC Method
    • MOSCED
  • Autoignition Temperature
    • Chen + Liaw + Kuo Method
  • Boiling Point
    • Antoine Equation - PGL 2001
    • Stein + Brown Method
    • Joback Method
  • Critical Pressure
    • Vapor Pressure Extrapolation
    • Wilson + Jasperson Method
    • Myers + Danner Technique
    • Lydersen Method
    • Joback Method
  • Critical Pressure - f(X)
    • Chueh + Prausnitz Method
    • Kreglewski + Kay Method
  • Critical Temperature
    • Wilson + Jasperson Method - First Order
    • Myers + Danner Technique
    • Klincewicz Method
    • Fedors Technique
    • Lydersen Method
    • Joback Method
    • Tu Method
  • Critical Temperature - f(X)
    • Chueh + Prausnitz Method
    • Li Technique
  • Density, Liquid - f(T)
    • Soave + Redlich + Kwong EOS
    • Modified Rackett Equation
    • Hankinson + Thomson
    • Redlich + Kwong EOS
    • IAPWS Formula 1995
    • Dippr Equation 105
    • Bhirud Technique
    • Rackett Equation
    • GCVol Method
  • Density, Liquid - f(T,P)
    • Thomas + Brobst + Hankinson Method
  • Enthalpy of Vaporization at Tb
    • Vetere Method
    • Riedel Method
    • Joback Method
    • Chen Method
  • Flammability Limit, Lower
    • Shebeko Modified Technique
    • Shebeko Atom Technique
    • Seaton Method
  • Flash Point, Closed Cup
    • Butler + Cooke + Lukk + Jameson Method
    • Satyanarayana + Kakati Method
    • Catoire + Naudet Method
    • Hshieh Organics Method
    • Affens Method
    • Patil Method
  • Flash Point, Closed Cup - f(X)
    • Catoire + Paulmier + Naudet Ideal Method
    • Catoire + Paulmier + Naudet Method
    • Liaw + Tang + Lai Method
  • Heat Capacity - Isobaric, Liquid
    • Poling + Prausnitz + O'Connell CSP Method
    • IUPAC Cubic Splines
    • Dippr Equation 100
    • Missenard Method
  • Henry's Constant (px) in H2O - f(T)
    • Fernández-Prini + Alvarez + Harvey Method
    • Carroll + Slupsky + Mather Method
  • LC50 96hr, Fathead Minnow
    • LC50,96hr,FatMn: Martin + Young Method
  • Surface Tension, Liquid - f(T)
    • SurfTn,l (T): Dippr Equation 106
    • Sastri + Rao Method
    • Brock + Bird Method
  • Thermal Conductivity, Liquid - f(T,X)
    • Jamieson + Irving + Tudhope Correlation
    • Power Law Relation
    • Filippov Equation
  • Thermal Conductivity, Vapor - f(T)
    • Modified Eucken Correlation
    • Stiel + Thodos Method
    • Dippr Equation 102
    • Eucken Correlation
  • Thermal Conductivity, Vapor - f(T,P)
    • Stiel + Thodos High Pressure Method
  • VLE, Bubble Temperature - f(P,X)
    • Ideal-Ideal Method
    • Gamma-Ideal Method
    • Phi-Phi Method
  • Vapor Pressure, Liquid - f(T)
    • Riedel + Plank + Miller Equation
    • Gómez-Nieto + Thodos Equation
    • Antoine Equation - PGL 2001
    • Ambrose + Walton Method
    • Lee + Kesler Equation
    • IAPWS Formula 1995
  • Viscosity, Liquid - f(T,P)
    • Lucas Method
  • Viscosity, Liquid - f(T,X)
    • Kendall + Monroe Relation
    • Arrhenius Equation
  • log(Octanol/Water Partition Coefficient)
    • Lin + Sandler Method

CRANIUM Downloads
(click on any figure to enlarge)
Simply draw a chemical's structure to estimate its properties
Estimate Constant Properties
Estimate Temperture and Pressure Dependent Properties
Estimate the Properties of Mixtures
Store all your property knowledge in one central location
Estimate the properties of both pure components and mixtures
Quickly Generate Customized XY Graphs
Plot Compositions on Triangular Graphs