Group Additivity Based Estimates

This facility provides estimates of physical property data using the group additivity methods. Currently the Structures and Properties model is used for this purpose.

Group additivity methods compute estimates based on a molecular structure. To compute an estimate please follow the following steps to upload a mol file (v2000) of the structure you wish to compute estimates for. If you are using this facility for the first time, please read the notes provided below.

Notes

• The estimation program currently ignores user specified valences and hydrogen counts for an atom; the number of attached hydrogens are computed based on bond types and calculated valences.
• This facility will not work on browsers that cannot upload structures to our server.
• Mention of companies or their products by NIST does not constitute endorsement or indicate that any such products are the most suitable for the task at hand.
• Any structures submitted will be cached on our server for a period that should not exceed 48 hours.