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Predict by Textual Identifier
Examples of Chemical Identifiers:
  • Chemical Name : ethanol | formaldehyde
  • Registry Number : 110-00-9 | 50-00-0
  • SMILES : c1ccoc1 | CC(C)=O
  • (Standard) InChI : InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
  • Standard InChIKey : InChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N
Predict by 2D structure
Structure editor is Ketcher from GGA software.
  • How to use Mol-Instincts Real Time Predictor

    • There are two ways to calculate your compound;

      1.  Type any following identifier of your compound into the text search box.
         Chemical Name, Registry No., SMILES, InChI, Standard InChI, Standard InChIKey, or Structure
         Identifier.
      2.  Draw or input your structure onto the 2D structure editor.
  • Chemical Compound Limitation
    • Currently chemical compounds including C, H, N, O, S, F, Cl, Br, I, Si, P and As atoms can be processed.
  • Available Properties

    • Absolute Entropy of Ideal Gas at 298.15K and 1bar  |  Acentric Factor  |  Critical Compressibility Factor  |  Critical Pressure  |   Critical Temperature  |  Critical Volume  |  Enthalpy of Formation for Ideal Gas at 298.15K  |  Liquid Molar Volume at 298.15K  |   Molecular Weight  |  Net Standard State Enthalpy of Combustion at 298.15K  |  Normal Boiling Point  |  Melting Point  |   Refractive Index  |  Solubility Parameter at 298.15K  |  Standard State Absolute Entropy at 298.15K and 1bar  |   Standard State Enthalpy of Formation at 298.15K and 1bar  |  Magnetic Susceptibility  |  Polarizability  |  Flash Point  |   Parachor  |  Lower Flammability Limit Temperature  |  Lower Flammability Limit Volume Percent  |  Upper Flammability Limit Temperature  |   Upper Flammability Limit Volume Percent  |  Liquid Density at Normal Boiling Point  |  Heat of Vaporization at 298.15K  |  Heat of Vaporization at Normal Boiling Point  |   Water Solubility

For More Comprehensive Data try our Mol-Instincts Database
ChemRTP Click to view a free sample
 

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