Citation: Shu Shen LIU, Chun Sheng YIN, Shao Xi CAI, Zhi Liang LI. Structural Vector Description and Estimation of Normal Boiling Points for 66 Aromatic Hydrocarbons[J]. Chinese Chemical Letters, ;2000, 11(12): 1089-1092. shu

Structural Vector Description and Estimation of Normal Boiling Points for 66 Aromatic Hydrocarbons

1.
College of Biomedical Engineering, Chongqing University, Chongqing 400044;
2.
Department of Applied Chemistry, University of Science and Technology of China, Hefei 230026;
3.
Department of Applied Chemistry, Guilin Institute of Technology, Guilin 541004

Received Date: 28 March 2000

A molecular vector-type descriptor containing 6 variables is used to describe the structure of aromatic hydrocarbons (AHs) and relate to normal boiling points (bp) of AHs. The correlation coefficient (R) between the estimated bp and experimental bp is 0.9988 and the root mean square error (RMS) is 7.907℃ for 66 AHs. The RMS obtained by cross-validation is 9.131℃, which implies the relationship model having good prediction ability.
- Molecular vector-type descriptor,
- aromatic hydrocarbon,
- normal boiling poin
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