Estimation of Evaporation Enthalpy of Pure Compounds at 298.15K by A New Molecular Connectivity Index Method

摘要：

A New Molecular Connectivity Index method used to calculate the vaporization enthalpy value at 298.15K is proposed. The valance values of the one hundred and seventy compounds include alkanes, alkenes, chloro or bromoalkanes, cycloalkanes and aromatic hydrocarbons were calculated. The result showed five closed correlations of their vaporization enthalpy value with their new molecular connectivity index, the correlation coefficients are 0.992, 0.994, 0.893, 0.996 and 0.981, the relative errors are 3.4%, 2.1%, 4.8%, 1.4% and 1.8%.

作者: Yi Shouzhi Xu Yu Wu Jiaquan

作者单位: School of Materials Science and Chemical Engineering Tianjin University of Science and Technology Tianjin, China

会议类型: 国际会议

会议名称: The 4th International Conference on Bioinformatics and Biomedical Engineering(第四届IEEE生物信息与生物医学工程国际会议 iCBBE 2010)

会议地点: 成都

会议语种:英文

页码: 1-4

在线出版日期: 2010-06-18（万方平台首次上网日期，不代表论文的发表时间）