Comparison of log P values obtained from CAChe and other sources.
Partition coefficients, P, are useful for correlating a variety of properties. The log P values have been calculated for some 120 compounds, including amines, ketones, carboxylic acids, and esters using CAChe software. The correlation is excellent for the calculated value and the value obtained from literature sources (r = 0.973; N = 120). The agreement between predicted and reported values is good for alcohols, acids, amines, phenols, hydrocarbons, and a group of miscellaneous compounds. Unfortunately, the actual agreement is not good for esters and ketones, for which reported values tend to be higher and lower, respectively, than the values calculated using CAChe software. The reasons for this discrepancy are considered.
McKenzie
Matthew E
ME
Institute for Environmental Studies, Department of Chemistry, University of South Florida, Tampa, Florida 33620, USA.
Martin
Barbara B
BB
Martin
Dean F
DF
D000588:Amines / Q000737:chemistry*; D001682:Biological Availability; D002264:Carboxylic Acids / Q000737:chemistry*; D002851:Chromatography, High Pressure Liquid; D004952:Esters / Q000737:chemistry*; D005544:Forecasting; D007659:Ketones / Q000737:chemistry*; D012984:Software; D012995:Solubility; D013329:Structure-Activity Relationship; D014873:Water Pollutants
D000588:Amines; D002264:Carboxylic Acids; D004952:Esters; D007659:Ketones; D014873:Water Pollutants