A Reaction Database for Small Molecule Pharmaceutical Processes Integrated with Process Information

This article describes the development of a reaction database with the objective to collect data for multiphase reactions involved in small molecule pharmaceutical processes with a search engine to retrieve necessary data in investigations of reaction-separation schemes, such as the role of organic solvents in reaction performance improvement. The focus of this reaction database is to provide a data rich environment with process information available to assist during the early stage synthesis of pharmaceutical products. The database is structured in terms of reaction classification of reaction types; compounds participating in the reaction; use of organic solvents and their function; information for single step and multistep reactions; target products; reaction conditions and reaction data. Information for reactor scale-up together with information for the separation and other relevant information for each reaction and reference are also available in the database. Additionally, the retrieved information obtained from the database can be evaluated in terms of sustainability using well-known “green” metrics published in the scientific literature. The application of the database is illustrated through the synthesis of ibuprofen, for which data on different reaction pathways have been retrieved from the database and compared using “green” chemistry metrics

Optimization of dimethyl ether production process synthesis using superstructure analysis

Current world energy consumption is likely to increase over time. This is due to the growth of industry and transportation. The most important and most used energy sources are crude oil and natural gas. The consumption of energy is increasing continuously due to the economic expansion of the world fleet. At present, prices of primary energy sources such as oil and natural gas tend to increase. In addition, oil and gas are limited and likely to run out in the future. Currently, research and research on alternative energy is ongoing. To find the best alternative energy to replace in the future. Dimethyl ether is a substance that can be used as a substitute for liquefied petroleum gas (LPG) because of its similar physical properties. Most of them are used as fuel in vehicles. In addition, dimethyl ether is easier to liquefy than liquefied petroleum gas, giving advantages in terms of storage and transport, and a higher cetane value that can be used in the vehicle. Dimethyl ether is a substance that will burn completely. Dimethyl ether production has a wide variety of options. If the best option is difficult to analyse because of the complexity of the solution. Superstructure analysis will help to find alternatives for the production of dimethyl ether. Superstructure will identify the most economical alternative. The mathematical model is applied to the existing production process and new alternatives. In this work, the alternatives to produce dimethyl ether are displayed and the optimum alternative are chosen