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I need the $K_\mathrm{b}$ values for ortho-, meta- and para- positions of the following compounds:

Compounds list

I've looked and couldn't find them anywhere.

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closed as off-topic by A.K., airhuff, Todd Minehardt, user55119, Mithoron Apr 7 at 20:28

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  • $\begingroup$ I've redrawn the compounds of interest with chemfig to make them more readable. However, I'm not sure I recognized all groups correctly — feel free to proof-read the edit. $\mathrm{\LaTeX}$ source code is available at Pastebin. $\endgroup$ – andselisk Apr 7 at 12:25
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chemicalize.com is a cheminformatics website which is the kind of resource you are looking for.

You can use the search tool to find your compounds. The input is the structure itself, which you can draw in-situ.

Here is the $\mathrm{p}K_\mathrm{a}$ data I retrieved from the aforementioned site. Note that these are calculated / estimated, not measured $\mathrm{p}K_\mathrm{a}$ values.

enter image description here

Table 1. $\mathrm{p}K_\mathrm{a}$ values (of the conjugate acid)

$$ \begin{array}{lccccc} \hline & 1 & 2 & 3 & 4 & 5 \\ \hline \textit{ortho-} & 3.71 & 5.19 & -0.98 & 1.44 & 2.66 \\ \textit{meta-} & 3.89 & 5.15 & 1.73 & 4.77 & 3.45 \\ \textit{para-} & 5.55 & 5.46 & 0.65 & 4.68 & 3.65 \\ \hline \end{array} $$

Since the question is asking for $K_\mathrm{b}$ values, I converted them too.

Table 2. $K_\mathrm{b}$ values

$$ \begin{array}{lccccc} \hline & 1 & 2 & 3 & 4 & 5 \\ \hline \textit{ortho-} & \pu{5.13e-11} & \pu{1.55e-9} & \pu{1.05e-15} & \pu{2.75e-13} & \pu{4.57e-12} \\ \textit{meta-} & \pu{7.76e-11} & \pu{1.41e-9} & \pu{5.37e-13} & \pu{5.89e-10} & \pu{2.82e-11} \\ \textit{para-} & \pu{3.54e-9} & \pu{2.88e-9} & \pu{4.47e-14} & \pu{4.79e-10} & \pu{4.47e-11} \\ \hline \end{array} $$

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  • $\begingroup$ Please be kind enough to explain your downvote. $\endgroup$ – William R. Ebenezer Jun 17 at 17:49

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