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Group contribution method for predicting melting points of imidazolium and benzimidazolium ionic liquids / Yan Huo in Industrial & engineering chemistry research, Vol. 48 N° 8 (Avril 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 8 (Avril 2009) . - p. 4176 Titre : Group contribution method for predicting melting points of imidazolium and benzimidazolium ionic liquids Type de document : texte imprimé Auteurs : Yan Huo, Auteur ; Shuqian Xia, Auteur ; Yan Zhang, Auteur Année de publication : 2009 Article en page(s) : p. 4176 Note générale : Chemical engineering Langues : Anglais (eng) Note de contenu : Additions and corrections of the same article in volume 48 n° 4 in pages: 2212-2217 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900347d [article] Group contribution method for predicting melting points of imidazolium and benzimidazolium ionic liquids [texte imprimé] / Yan Huo, Auteur ; Shuqian Xia, Auteur ; Yan Zhang, Auteur . - 2009 . - p. 4176. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 8 (Avril 2009) . - p. 4176 Note de contenu : Additions and corrections of the same article in volume 48 n° 4 in pages: 2212-2217 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900347d

Group contribution method for predicting melting points of imidazolium and benzimidazolium ionic liquids / Yan Huo in Industrial & engineering chemistry research, Vol. 48 N° 8 (Avril 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 8 (Avril 2009) . - p. 4176 Titre : Group contribution method for predicting melting points of imidazolium and benzimidazolium ionic liquids Type de document : texte imprimé Auteurs : Yan Huo, Auteur ; Shuqian Xia, Auteur ; Yan Zhang, Auteur Année de publication : 2009 Article en page(s) : p. 4176 Note générale : Chemical engineering Langues : Anglais (eng) Note de contenu : Additions and corrections of the same article in volume 48 n° 4 in pages: 2212-2217 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900347d [article] Group contribution method for predicting melting points of imidazolium and benzimidazolium ionic liquids [texte imprimé] / Yan Huo, Auteur ; Shuqian Xia, Auteur ; Yan Zhang, Auteur . - 2009 . - p. 4176. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 8 (Avril 2009) . - p. 4176 Note de contenu : Additions and corrections of the same article in volume 48 n° 4 in pages: 2212-2217 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900347d

Group contribution method for predicting melting points of imidazolium and benzimidazolium ionic liquids / Yan Huo in Industrial & engineering chemistry research, Vol. 48 N°4 (Février 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N°4 (Février 2009) . - p. 2212–2217 Titre : Group contribution method for predicting melting points of imidazolium and benzimidazolium ionic liquids Type de document : texte imprimé Auteurs : Yan Huo, Auteur ; Shuqian Xia, Auteur ; Yan Zhang, Auteur Année de publication : 2009 Article en page(s) : p. 2212–2217 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Imidazolium--Melting  points  Benzimidazolium  ionic  liquids--Melting  points Résumé : A new model is proposed here to estimate melting points of imidazolium and benzimidazolium ionic liquids (ILs) from chemical structures by using a group contribution method, which considers the contributions of normal groups, ionic groups, and characteristic factors of molecules. The melting points of ILs are fitted by the equation presented in this study. Thirty simple groups and three characteristic factors were defined in the model based on the optimization of property values of 155 ionic liquids. The average relative deviation in this work is less than 5.86%, and calculated values of an additional 35 ILs are compared with the values in the literature. The R2 for 190 ILs is about 0.8984. The results show that melting points of ILs determined by the method are accurate and thus the new model can be applied to predict melting points of ILs. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8011215 [article] Group contribution method for predicting melting points of imidazolium and benzimidazolium ionic liquids [texte imprimé] / Yan Huo, Auteur ; Shuqian Xia, Auteur ; Yan Zhang, Auteur . - 2009 . - p. 2212–2217. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N°4 (Février 2009) . - p. 2212–2217 Mots-clés : Imidazolium--Melting  points  Benzimidazolium  ionic  liquids--Melting  points Résumé : A new model is proposed here to estimate melting points of imidazolium and benzimidazolium ionic liquids (ILs) from chemical structures by using a group contribution method, which considers the contributions of normal groups, ionic groups, and characteristic factors of molecules. The melting points of ILs are fitted by the equation presented in this study. Thirty simple groups and three characteristic factors were defined in the model based on the optimization of property values of 155 ionic liquids. The average relative deviation in this work is less than 5.86%, and calculated values of an additional 35 ILs are compared with the values in the literature. The R2 for 190 ILs is about 0.8984. The results show that melting points of ILs determined by the method are accurate and thus the new model can be applied to predict melting points of ILs. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8011215

Predicting the toxicity of ionic liquids in leukemia rat cell line by the quantitative structure–activity relationship method using topological indexes / Fangyou Yan in Industrial & engineering chemistry research, Vol. 51 N° 43 (Octobre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 43 (Octobre 2012) . - pp. 13897-13901 Titre : Predicting the toxicity of ionic liquids in leukemia rat cell line by the quantitative structure–activity relationship method using topological indexes Type de document : texte imprimé Auteurs : Fangyou Yan, Auteur ; Shuqian Xia, Auteur ; Qiang Wang, Auteur Année de publication : 2013 Article en page(s) : pp. 13897-13901 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Property  structure  relationship  Ionic  liquid  ToxicityPrediction Résumé : On the basis of the new topological index (TI) proposed in our previous work, a multiple linear regression (MLR) model was developed for predicting the toxicity of ionic liquids (ILs) in Leukemia Rat Cell Line (log EC50 IPC-81). The TI is derived from atom characters (e.g., atom radius, atom electronegativity, etc.) and atom position in the hydrogen-suppressed molecule structure. Because ILs are composed entirely of cations and anions, the TIs are calculated from cation and anion, respectively. A third TI was also proposed to depict the interaction of anion and cation. The toxicity of 173 ILs, which are based on imidazolium (Lm), pyridinium (Py), pyrrolidinium (Pyr), ammonium (Am), phosphonium (Ph), quinolinium (Qu), piperidinium (Pi), and morpholinium (Mo), was calculated by the model. The regression coefficient (R2) and the overall average absolute error (AAE) are 0.938 and 0.226, respectively. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26593315 [article] Predicting the toxicity of ionic liquids in leukemia rat cell line by the quantitative structure–activity relationship method using topological indexes [texte imprimé] / Fangyou Yan, Auteur ; Shuqian Xia, Auteur ; Qiang Wang, Auteur . - 2013 . - pp. 13897-13901. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 43 (Octobre 2012) . - pp. 13897-13901 Mots-clés : Property  structure  relationship  Ionic  liquid  ToxicityPrediction Résumé : On the basis of the new topological index (TI) proposed in our previous work, a multiple linear regression (MLR) model was developed for predicting the toxicity of ionic liquids (ILs) in Leukemia Rat Cell Line (log EC50 IPC-81). The TI is derived from atom characters (e.g., atom radius, atom electronegativity, etc.) and atom position in the hydrogen-suppressed molecule structure. Because ILs are composed entirely of cations and anions, the TIs are calculated from cation and anion, respectively. A third TI was also proposed to depict the interaction of anion and cation. The toxicity of 173 ILs, which are based on imidazolium (Lm), pyridinium (Py), pyrrolidinium (Pyr), ammonium (Am), phosphonium (Ph), quinolinium (Qu), piperidinium (Pi), and morpholinium (Mo), was calculated by the model. The regression coefficient (R2) and the overall average absolute error (AAE) are 0.938 and 0.226, respectively. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=26593315