pKa of EtO2CCH2CN

JChem 5.9 and Marvin 5.10 give the pKa of EtO₂CCH₂CN as 13.8 and that of EtO₂CCHBuCN as 14.6.  In fact, the correct pKas are about 9.  

Hi,

Thank you for sending this  bug report.

I have fixed. The fix will be available in the next patch release.

Jozsi

As of MarvinSketch 5.11.3, this error is still present.

Hi,

My calculated pKa values are given on the attached figure

Both pKa values are good :  pKa= 8.93 and pKa= 9.78 .

May be your Marvin installation is not correct.

 

Jozsi

I used your demo page at http://www.chemaxon.com/marvin/sketch/index.php.  See screen shot.

Hi,

 

Yes, I see now. The problem occures because of the abbreviated groups.

Don't use abbreviated group! We fix this bug asap.   

Jozsi

Has this bug been fixed?

Hi,

Yes , the problem  has been  fixed.

Jozsi