Journal of Guangxi Normal University(Natural Science Edition) ›› 2013, Vol. 31 ›› Issue (4): 93-97.

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Topologic Study on Aliphatic Amines QSPR

ZHOU Chang-hui, WU Qi-xun, HOU Qing-gao   

  1. College of Chemistry and Life Sciences,Qinghai University for Nationalities,Xining Qinghai 810007,China
  • Received:2013-03-21 Online:2013-12-20 Published:2018-11-26

Abstract: According to the largest eigenvalue of the distance matrix and adjacency matrix,a topological index W(W=M×ln(λ1×γ1)) is set up.Topological index W and the partition coefficient of aliphatic amines compounds octanol/water,molar refractivity and the boiling point has been adopted for non-linear regression analysis with SPSS15.0,and the nonlinear regression equation was found.Correlation coefficient reached a higher level,which can predict fatty amine molecules octanol/water partition coefficient,molar refraction and boiling point better.Considering more factors that affect the structure of molecular and physical properties,the topological index has low mergers,good selectivity,and can be used as the study on quantitative structure property relationships (QSPR) and many other fields.

Key words: aliphatic amines, topological index, eigenvalues, nonlinear regression equation

CLC Number: 

  • O623.7
[1] 肖方竹,彭国文,聂长明,等.量子拓扑指数法预测多氯联苯醚的热力学性质[J].化工学报,2011,62(7):1808-1816.
[2] VAKHRUSHE A V,GORBUNOV A A,TEZUKA Y,et al.Liquid chromatography of theta-shaped and three-armed star poly(tetrahydrofuran)s:theory and experimental evidence of topological separation[J].Anal Chem,2008,80:8153-8162.
[3] ESTRADA E,MATAMALA A R.Generalized topological indices.Modeling gas-phase rate coefficients of atmospheric relevance[J].J Chem Inf Model,2007,47(3):794-804.
[4] CIESIELSKI A,KRYGOWSKI T M,CYRAN'SKI M K.Why are the kinked polyacences more stable than the straight ones?A topological study and introduction of a new topological index of aromaticity[J].J Chem Inf Model,2008,48(7):1358-1366.
[5] COPELLI S,DERUDI M,ROTA R.Topological criterion to safely optimize hazardous chemical processes involving arbitrary kinetic schemes[J].Ind Eng Chem Res,2011,50(3):1588-1598.
[6] 王俊,许禄.手性分子与手性拓扑指数[J].高等学校化学学报,2007,28(1):46-48.
[7] CIESIELSKI A,KRYGOWSKI T M,CYRAN'SKI M K,et al.Are thermodynamic and knetic stabilities correlated? A topological index of reactivity toward electrophiles used as a ctiterion of aromaticity of polycyclic benzenoid hydrocarbons[J].J Chem Inf Model,2009,49(2):369-376.
[8] SIRIMULLA S,LERMA M,HERNDON W C.Prediction of partial molar volumes of amino acids and small peptides:counting actoms versus topological indices[J].J Chem Inf Model,2010,50(1):194-204.
[9] 刘凤萍,曹晨忠,吴湘江,等.用分子拓扑指数预测饱和酯类化合物的气相色谱保留指数[J].计算机与应用化学,2008,25(6):711-716.
[10] 周长会,吴启勋,侯庆高,等.一种研究脂肪酮溶解度和辛醇/水分配系数的拓扑新方法[J].湖南师范大学学报:自然科学版,2012,35(4):51-54.
[11] 刘凤萍,曹晨忠,程彬.脂肪族醛酮的定量构效关系研究[J].湖南科技大学学报:自然科学版,2010,25(2):102-105.
[12] 冯长君.醇类化合物疏水性参数的分子拓扑研究[J].计算机与应用化学,2003,20(1):129-131.
[13] 冯长君,杨伟华.一种新的连接性指数及其逆指数与烷烃、脂肪醛酮沸点的定量关系[J].吉林大学学报:理学版,2003,41(1):97-101.
[14] 徐梅芳.距离矩阵的本征值用于脂肪醇的QSPR研究[J].计算机与应用化学,2010,27(7):879-884.
[15] 周长会,吴启勋,祁正兴.拓扑指数在醚中的应用[J].大同大学学报:自然科学版,2012,28(3):42-44.
[16] 舒元梯,舒茜.一元脂肪胺物理化学性质的定量探讨[J].达县师范高等专科学校学报,2002,12(2):36-38.
[17] LIU Tian-bao,PENG Yan-fen,LIU Si-yun.QSPR study on octanol-water partition coefficient (lgKow) of aliphatic amine[J].Computers and Applied Chemistry,2009,26 (6):767-769.
[1] ZHOU Chang-hui, WU Qi-xun, HOU Qing-gao, GAO Yan-zi, LI Hong-nan, ZHANG Rui. Application of Topology Index in Aliphatic Aldehydes,Fatty Amines and Aliphatic Hydrocarbons Boiling Point [J]. Journal of Guangxi Normal University(Natural Science Edition), 2013, 31(1): 82-87.
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