A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents
收藏NIAID Data Ecosystem2026-03-06 收录
下载链接：
https://figshare.com/articles/dataset/A_General_Treatment_of_Solubility_2_QSPR_Prediction_of_Free_Energies_of_Solvation_of_Specified_Solutes_in_Ranges_of_Solvents/7944920
下载链接
链接失效反馈官方服务：
资源简介：
As part of our general QSPR treatment of solubility (started in the preceding paper), we now present
quantitative relationships between solvent structures and the solvation free energies of individual solutes.
Solvation free energies of 80 diverse organic solutes are each modeled in a range from 15 to 82 solvents
using our CODESSA PRO software. Significant correlations (in terms of squared correlation coefficient)
are found for all the 80 solutes: the best fit is obtained for n-propylamine (R2 = 0.996); the lowest R2
corresponds to toluene (0.604).
创建时间：
2019-04-03
