Quantitative study on the relation between density and molecular structure of fatty esters

Abstract

An approach based on the chemical topology is used to study relationship between density of fatty ester and its molecular structure, distance matrix and dyeing matrix are used to describle the molecular structure, different factors are proposed to distinguish the difference among atoms in molecules, and a quantitative relation is developed which can be used to characterize the structure-property relationship and to predict the dentities of fatty esters. The results show that the predicted values of densities are in good agreement with the experimental data, and the mean relative deviation is 0.545% for 137 kinds of fatty esters. Not only can the quantitative relation predict the densities of fatty esters, but can help to discover the secret among the structure-property relationship.

Key words: MOLECULAR STRUCTURE, STRUCTURE AND PROPERTY CORRELATION, DENSITY

CLC Number:

O621.16

Cite this article

WANG KEQIANG. Quantitative study on the relation between density and molecular structure of fatty esters[J]. Chin. J. Org. Chem., 1996, 16(4): 323-327.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

[1]	Yueling Liu, Xinxin Zhong, Ganbing Zhang. Density Functional Theory Study for Exploring the Mechanisms of the [3＋2] Cycloaddition Reactions between 1-R-3-Phenylpropylidenecyclopropane (R=Me/H) and Furfural Catalyzed by Pd(0) [J]. Chinese Journal of Organic Chemistry, 2023, 43(2): 660-667.
[2]	Tingting Liu, Yucai Hu, An Shen. Mechanism of Carbon-Carbon Coupling Reactions Catalyzed by Imine-Ligand-Assisted N-Heterocyclic Carbene Palladium Complexes [J]. Chinese Journal of Organic Chemistry, 2023, 43(2): 622-628.
[3]	Xuqin Zhong, Zhen Liu. Conformational Screening of the Catalyst System Containing Transition Metal and Flexible Ligand [J]. Chinese Journal of Organic Chemistry, 2023, 43(2): 734-741.
[4]	Ju Peng, Xiaoqian He, Li-Li Liao, Ruopeng Bai, Yu Lan. Theoretical Study of How Electronic Effect of Substituent Affects Regioselectivity of C—Si Reductive Elimination [J]. Chinese Journal of Organic Chemistry, 2023, 43(10): 3608-3613.
[5]	Lin Ling, Jian Wang, Jing Li, Yuxue Li, Long Lu. Broken-Symmetry Density Functional Theory Study on Pyrolysis Mechanisms of 3-Nitro-1,2,4-triazol-5-one (NTO) [J]. Chinese Journal of Organic Chemistry, 2023, 43(1): 285-294.
[6]	Liwen Ma, Xiaoye Wei, Zilin Zhao, Ang Zhao, Xiangwen Deng, Bingnan Huo, Gang Ma, Chunfang Zhang. Theoretical Study on the Catalytic Mechanism of Copper with Various Valence for the Terminal Alkyne Coupling Reaction [J]. Chinese Journal of Organic Chemistry, 2022, 42(6): 1811-1819.
[7]	Yubing Shi, Wenji Bai, Weihua Mu, Jiangping Li, Jiawei Yu, Bing Lian. Research Progress on Density Functional Theory Study of Palladium-Catalyzed C—H Functionalization to Form C—X (X=O, N, F, I, …) Bonds [J]. Chinese Journal of Organic Chemistry, 2022, 42(5): 1346-1374.
[8]	Zheng Li, Yingchun Gu, Dazhen Xu, Xuening Fei, Lei Zhang. Density Functional Theory Study on the Mechanism of Organophosphine-Catalyzed [4+2] Cycloaddition Reaction [J]. Chinese Journal of Organic Chemistry, 2022, 42(3): 830-837.
[9]	Man Xu, Yuanzhi Xia. Mechanistic Understanding of Rh(III)-Catalyzed Redox-Neutral C—H Activation/Annulation Reactions of N-Phenoxyacetamides and Methyleneoxetanones [J]. Chinese Journal of Organic Chemistry, 2021, 41(8): 3272-3278.
[10]	Li Huang, Yuhao Wang, Jiying Liu, Shijun Li, Wenjing Zhang, Yu Lan. Mechanistic Study of Cu-Catalyzed Addition Reaction of lsocyanates [J]. Chinese Journal of Organic Chemistry, 2021, 41(11): 4347-4352.
[11]	Cao Shanshan, Liu Zhaohong, Yuan Haiyan, Yang Liu, Zhang Jingping, Bi Xihe. Computational Studies on Reaction Mechanism of the Catalyst-Controlled Selective Insertion of Metal Carbenoids into C-C and C-H Bonds of 1,3-Dicarbonyl Compounds [J]. Chinese Journal of Organic Chemistry, 2020, 40(8): 2468-2475.
[12]	Li Yingjun, Zhao Yue, Jin Kun, Gao Lixin, Sheng Li, Liu Xuejie, Yang Hongjing, Lin Ledi, Li Jia. Synthesis and PTP1B/TCPTP Inhibitory Activity Evaluation of Novel 2,5-Disubstituted-1,3,4-thiadiazolamide Derivatives Containing Carbazole/Benzimidazole Moity [J]. Chin. J. Org. Chem., 2019, 39(9): 2599-2608.
[13]	Wang Wanjun, Li Huan, Pan Renming, Zhu Weihua. Molecular Design of High Energy Density Materials with Bis(3,4,5-substituted-pyrazolyl)methane Derivatives [J]. Chin. J. Org. Chem., 2019, 39(5): 1362-1371.
[14]	Wang Kaixuan, Wang Lanzhi. Unexpected Rearrangement Reaction and Synthesis of Benzoxazoles [J]. Chin. J. Org. Chem., 2019, 39(4): 1147-1152.
[15]	Sun Yuewei, Zhou Laiyun, Wang Lanzhi. A Domino Reaction for the Selective Synthesis of Functionalized Benzo[b] [1,4]diazepines [J]. Chinese Journal of Organic Chemistry, 2019, 39(12): 3516-3523.

脂肪酯结构与密度之间定量关系的探讨