Solute descriptors and log P data for small molecules

This link (http://www.rsc.org/suppdata/NJ/b3/b303016d/B303016D.PDF) from Royal Society of Chemistry has a great list of solute descriptors and log P values for many common small molecules.

Schug Group, Fall 2010

From left (back row):  Doug Carlton (G), Caleb Hodge (UG), Hien Nguyen (G), Heather Tippens (UG), Dona Toumeh (UG), Jeremy Barnes (G), Kevin Schug, Aaron Morgan (UG); From left (bottom row):  Jon Bobbitt (UG), Li Li (G), Sam Yang (G), Hui "Helen" Fan (G), Hyunji Jeong (UG), Lauren Tedmon (UG), Huiyun "Jennifer" Wu (UG); Taken Oct. 11, 2010.

Volatile Buffers for LC-ESI-MS

A table of ESI-MS compatible volatile additive and buffer systems, taken from "Optimizing Reversed Phase HPLC Separations for High Throughput Applications," a technical report at http://www.mac-mod.com/tr/04041-tr.html.

A concentration of 1 to 10 mM for any of these is recommended.  The use of TFA in concentrations above 0.1% should be avoided in ESI-MS due to ion suppression effects.

Additive or Buffer	pKa	Buffer range
TFA	0.5	-----
Formic Acid	3.8	-----
Ammonium Formate	3.8	2.8 – 4.8
Acetic Acid	4.8	-----
Ammonium Acetate	4.8	3.8 – 5.8
4-Methylmorpholine	~8.4	7.4 – 9.4
Ammonium Bicarbonate	6.3/9.2/10.3	6.8 – 11.3
Ammonium Acetate	9.2	8.2 – 10.2
Ammonium Formate	9.2	8.2 – 10.2
1-Methylpiperidine	10.1	9.1 – 11.1
Triethylamine (acetate salt)	11.0	10.0 – 12.0
Pyrrolidine	11.3	10.3 – 12.3