Computer-aided reverse design for ionic liquids by QSPR using descriptors of group contribution type for ionic conductivities and viscosities

New quantum chemistry-based descriptors for better prediction of melting point and viscosity of ionic liquids

“…This study is not to invalidate the group contribution models used predict viscosity and melting point of ionic liquids since these methods can be very useful in trend analysis in which the effect of different structural groups on physical properties can be studied. Only it is noteworthy that models errors in this study for prediction of two of the most important physical properties of ionic liquids (melting point and viscosity) are comparable to those achieved by group contribution models [9][10][11][12][13][14][15][16] (i.e. less than 10% absolute error).…”

“…There have been several studies focusing [9][10][11][12][13][14][15][16] on prediction of the physical properties of ionic liquids using group contribution (GC) approaches. In these methods, a value is attributed to each structural group (a cation head group, a side chain group attached to the cation and an anion).…”

“…Several models exist for prediction of melting point and viscosity of ILs. In general, these models are either Quantitative Structure Property Relationship (QSPR) correlations [6][7][8] , group contribution (GC) type [9][10][11][12][13][14][15][16] , or molecular dynamics (MD) simulations. [17][18][19][20][21][22][23] The main drawback of the QSPR and GC models is the narrow restrictions in choice of applicable compounds while the main limitation of MD simulations is the high computational demands and the need for starting geometry.…”

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

“…Once a QSPR correlation equation has been obtained, it is possible not only to use it to predict the same property for other structures not yet measured or even not yet prepared, but also to uncover the underlying relationship between macro-property and micro-structure. In fact, QSPR has been used to study the physicochemical properties of ILs, e.g., melting point [34][35][36][37], infinite dilution activity coefficient of organic solute in ILs [38,39], density [40,42,2], surface tension [41,42,2], conductivity [43][44][45][46][47], parachor [48], toxicity [49]. Only a few works were published for the QSPR study of ILs viscosity [43][44][45][46][47].…”

QSAR correlation of the melting points for imidazolium bromides and imidazolium chlorides ionic liquids

“…QSAR method, proposed by Mills [10] in 1884, could establish the quantitative structure-activity/property relationship (QSAR/QSPR) of a set of compounds, then predicted the physical properties of these compounds, therefore, it has been applied to many fields [11][12][13][14][15][16]. Later, the melting points, conductivities, viscosities, toxicity and surface tensions of ionic liquids have been predicted by QSAR method, successfully [12,[17][18][19][20][21][22][23][24][25][26]. For example, Katritzky et al [12] have used CODESSA [27] program to correlate the melting points of several imidazolium-based ionic liquids or analogues of ionic liquids to their structure descriptors, and four linear models were obtained for predicting melting points of imidazolium bromides with different N-substituents and benzimidazolium bromides.…”