Computer-assisted approach to develop a new prediction method of liquid viscosity of organic compounds

Data and QSPR study for viscosity of imidazolium-based ionic liquids

“…Earlier, QSPR studies on the viscosity of conventional moleculartype organic compounds have been performed, and the results are summarized in Table 5 [70][71][72][73][74][75][76]. As indicated in Table 5, for molecular-type organic compounds, the most important factor that affects the viscosity is generally the intermolecular hydrogenbonding interactions; the dipole moment (i.e., the polarizability mostly arising from polar atoms), which mainly reflects the intermolecular van der Waals interactions, gives remarkable contributions to the viscosity; the steric bulk, shape, and size of a molecule also have some effects on the viscosity.…”

Prediction of liquid viscosity for organic compounds by a quantitative structure-property relationship

“…Hence the QSPR approach is a general and reliable method to predict various physicochemical properties. Suzuki et al 6 used a combination of partial least-squares (PLS) and QSPR techniques to search for correlations between viscosity and 18 parameters, mostly experimental. They found five significant PLS components and proposed a nine-descriptor model for a set of 237 compounds which gave a squared correlation coefficient (R …”

A prediction model for the flash point of binary liquid mixtures

“…It is also regarded as empirical modeling which relies on reported experimental data from chemical processes. It is difficult to generate a prediction model using mathematical modeling containing various chemical reaction equations and constants, while empirical modeling has the advantage that a prediction model can be set up with reported experimental data easily (Suzuki, Ohtaguchi, & Koide, 1996;Kim, Lee, Chung, & Choi, 2005;Kim, Lee, Chung, & Choi, 2006). In this study, the partial least squares (PLS) method, which is a multivariate analysis method, was used in order to establish a prediction model based on the experimental FP data of binary liquid mixtures including n-butanol þ n-propionic acid, M.E.K.…”