A pretty basic property of a chemical is the atomization energy. Another similar property is the heat of formation.

I'm looking at

EntityProperties[Entity["Chemical", "Ethane"]]

I don't see atomization energy. Am I missing something? Or is there some way to get it indirectly?

EDIT: Wolfram Alpha can give me molar heats of formation so it seems plausible that I should be able to get them in the Wolfram Language but I don't see it.

  • 1
    $\begingroup$ From a quick reading of the definition of enthalpy of atomization, it appears that you are looking for the sum of the bond energies, i.e., Total@Entity["Chemical","Ethane"]["BondEnergies"] which evaluates to Quantity[757., Kilojoules/Moles] To check this you need a known value of atomization energy for a chemical. $\endgroup$
    – Bob Hanlon
    Sep 6, 2020 at 4:02
  • $\begingroup$ The BondEnergies may or may not need to be multiplied by the BondCounts to get the total. Emphasizing that you need some known values to check the approach used. $\endgroup$
    – Bob Hanlon
    Sep 6, 2020 at 4:10
  • $\begingroup$ Yes--after multiplying by bond counts, this is pretty close to the atomization enthalpies I get from NIST. Not a perfect comparison (energy vs enthalpy) but it's close enough to convince me there's something to it $\endgroup$
    – user54038
    Sep 6, 2020 at 4:18
  • $\begingroup$ @BobHanlon did you want to convert your comment to an answer to clean up this Q&A? $\endgroup$ Sep 19, 2020 at 14:29
  • $\begingroup$ @bobthechemist - I recommend that the OP self-answer with whatever he finally used. $\endgroup$
    – Bob Hanlon
    Sep 19, 2020 at 14:35


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