The property estimation utilities give estimates for properties of individual molecules, allowing estimation of properties where experimental or calculated data may not be available. The properties are estimated based on structural information only and the estimations derive for empirical correlation of molecules with known (measured) properties.
The estimation techniques for generating these parameters require that the chemical connectivity be input in the form of a SMILES [1] string.
The following is a list of properties that can be estimated with the Property Estimation utility:
| Ignition Quality: | Cetane Number |
| General Properties: | Boiling Temperature, Freezing Temperature, Molecular Weight |
| Critical Properties: | Critical Temperature , Critical Pressure, Critical Volume |
| Transport Properties: | Epsilon, Sigma, Transport Input Line |
| Real Gas Properties: | Acentric Factor, Real Gas Input Line |
| Vapor Pressure: | beta, m, gamma, Alternate Acentric, For Chemkin entry |
| Enthalpy of Vaporization: | Hvap, For Chemkin entry |
| Saturated Volume: | Compressibility Z (Rackett), For Chemkin entry |
| Liquid Heat Capacity: | For Chemkin entry |