[Topological research of Kováts indices for amines].
A novel connectivity index(mQ) is defined as mQ = sigma (ti.tj.tk....)-0.5 in this paper. 0Q and 3Q have very good correlation for Kováts indices of 22 amines on three stationary phases(OV-101, OV-225 and NGA). Their linear regression equations are proposed as follows: IOV-101 = 118.341 + 197.854 x 0Q + 448.773 x 3Q, r = 0.9733; IOV-225 = 249.218 + 1,815.760 x 3Q + 343.222 x 1Q, r = 0.9746; INGA = 382.196 + 2,004.277 x 3Q + 318.416 x 1Q, r = 0.9734. These models can better elucidate the change rule of Kováts indices for the amines. Furthermore, a modified Jackknife's test was performed to validate the model robustness.
Feng
C J
CJ
Research Laboratory of Statistical Chemistry, Xuzhou Education College, Xuzhou 221006, China.
Du
X H
XH
D000588:Amines / Q000032:analysis / Q000737:chemistry*; D002845:Chromatography; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship
D000588:Amines