The temperature value of pka plugin

User f0c0352149

08-11-2004 13:51:08

dear all

I am using pka plugin to calculate the protonation states of sp3 N atom in a molecule( tobramycin). I want to know what the default temperature value plugin used in calculating since the pka value is sensitive to temperature ,and what i can do to alter the temperature value in calculating.

User 851ac690a0

08-11-2004 20:15:44


The default temperature is 298K (room temp.)

The temperature effect on pKa calculation has been built into the pKa plugin.

You can access the improved version soon.



User 5508363905

27-02-2006 17:19:08

Do you have any references available for the temperature effect on pKa of acids and bases.

Any help is appreciated.

User 851ac690a0

27-02-2006 17:50:06

Dear Carl,

In this book you will find data:

"D.D.Perrin : pKa Prediction for Organic Acids and Bases"


User 5508363905

27-02-2006 18:04:31

Thank you