This function calculates the Kovats RI value from a given parent molecule structure for a selected type of GC column (SP SSNP SNP) for a selected type of derivatization (none TMS TBDMS TBDMS+TMS).

Input Form for RI data

To Operate this Predictor:

Draw the structure or paste its SMILES in the box on the left.
Note the difference between molecular formula and SMILES. For example, the molecular formula for caffeine is C8H10N4O2 but its SMILES is CN1C=NC2=C1C(=O)N(C(=O)N2C)C. If no structure is displayed when you paste in the structure drawer box, you may need to review your SMILES input.
Input the compound name in the corresponding box. If unknown, simply type unknown
Select the GC stationary phase from the pull-down menu
Select the type of derivatization from the pull-down menu
Click the "Submit" button

N/B: FIELDS MARKED WITH * ARE COMPULSORY

*Compound Name:

*GC Stationary Phase:

*Type of Derivatization:

Load Example 1

Load Example 2

Kovats' Retention Index Prediction (RIpred)

Input Form for RI data