Feria, Esther et al. published their research in Physical Chemistry Chemical Physics in 2022 | CAS: 106-73-0

Methyl heptanoate (cas: 106-73-0) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Formula: C8H16O2

Molecular dynamics of liquid-liquid equilibrium and interfacial properties of aqueous solutions of methyl esters was written by Feria, Esther;Algaba, Jesus;Miguez, Jose Manuel;Mejia, Andres;Blas, Felipe J.. And the article was included in Physical Chemistry Chemical Physics in 2022.Formula: C8H16O2 The following contents are mentioned in the article:

The liquid-liquid phase equilibrium and interfacial properties of Me ester + water binary mixtures are determined at atm. pressure and from 278 to 358 K combining the direct coexistence technique and mol. dynamics simulations. Me esters are modeled using new parametrizations based on the united atom TraPPE model force field proposed recently by us [E. Feria, J. Algaba, J. M. Miguez, A. Mejia, P. Gomez-Alvarez and F. J. Blas, Phys. Chem. Chem. Phys., 2019, 22, 4974-4983] that are able to predict the vapor-liquid interfacial properties of pure Me esters with high accuracy. In the case of water, we consider the well-known TIP4P/2005 model, the most popular rigid and non-polarizable model to describe the interfacial properties of pure water. The simulations are performed using the direct coexistence technique in the isothermal-isobaric or NPzAT ensemble in combination with mol. dynamics. We obtain d. profiles, temperature-densities and temperature-composition projections of the phase diagrams, and interfacial tensions. The liquid-liquid interfacial tension is calculated from the normal and tangential components of the pressure tensor according to the mech. virial route. We pay attention particularly to the ability of the mol. models in predicting the exptl. behavior of the systems. Simulation results are able to account for the liquid-liquid phase equilibrium of these binary mixtures, in good agreement with the exptl. data taken from the literature. Unfortunately, exptl. values for interfacial tensions are substantially overestimated by predictions from computer simulations in all cases. To our knowledge, this is the first time that the liquid-liquid phase equilibrium and interfacial properties of Me ester + water mixtures have been predicted from computer simulations. This study involved multiple reactions and reactants, such as Methyl heptanoate (cas: 106-73-0Formula: C8H16O2).

Methyl heptanoate (cas: 106-73-0) belongs to esters. Esters are also usually derived from carboxylic acids. It may also be obtained by reaction of acid anhydride or acid halides with alcohols or by the reaction of salts of carboxylic acids with alkyl halides. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Formula: C8H16O2

Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics