Finite element analysis of molecular structure and estimation of liquid thermal conductivity of carboxylates was written by Liu, Wan-qiang;Lu, Hai-xia;Liu, Feng-ping;Chen, Guan-fan;Yue, Ming;Qiu, Ming-hua. And the article was included in Gaoxiao Huaxue Gongcheng Xuebao in 2020.Formula: C10H20O2 The following contents are mentioned in the article:
Thermal conductivity is a basic thermodn. data in chem. engineering. Carboxylates are important organic raw materials, while its thermal conductivity estimation is limited. Based on finite element anal., the natural frequency of carboxylate mol. structure was solved by vibration mechanics, and the displacement vector of each node was solved by potential energy min. principle and the charge-displacement parameter of carboxylate mol. structures was calculated by heavy at. charge of the quantum calculation method. The results show that the liquid thermal conductivity estimation model based on natural frequency of carboxylic acid ester mols., charge-displacement and temperature parameters are applicable for the correlation of 48 carboxylates of 746 liquid thermal conductivity data at different temperatures, it can also be used for the prediction of liquid thermal conductivity of carboxylates not in the training set. Compared with Sastri and Latini methods, the result shows that the error is smaller, the estimation condition is simpler, the estimation range is wider and the target mol. structure is more complex. This study involved multiple reactions and reactants, such as Octyl acetate (cas: 112-14-1Formula: C10H20O2).
Octyl acetate (cas: 112-14-1) belongs to esters. Esters perform as high-grade solvents for a broad array of plastics, plasticizers, resins, and lacquers, and are one of the largest classes of synthetic lubricants on the commercial market. Esterification is the general name for a chemical reaction in which two reactants (typically an alcohol and an acid) form an ester as the reaction product. Esters are common in organic chemistry and biological materials.Formula: C10H20O2
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics