Heterosegmental Modeling of Long-Chain Molecules and Related Mixtures using PC-SAFT: 1. Polar Compounds was written by Haarmann, Niklas;Enders, Sabine;Sadowski, Gabriele. And the article was included in Industrial & Engineering Chemistry Research in 2019.Computed Properties of C8H16O2 The following contents are mentioned in the article:
A broad range of fatty acids as well as fatty-acid-based, long-chain compounds are synthesized on the basis of triglycerides, which are mainly found in natural fats and oils. These long-chain compounds comprise, for instance, fatty-acid Me and Et esters and fatty aldehydes. Saturated representatives of these individual families are composed of an identical head domain which is connected to an n-alkylic residue that only varies in chain length within a homologous series. In this work, this fact was taken into account for modeling of thermodn. properties using a heterosegmental approach of the Perturbed Chain Statistical Associating Fluid Theory. For this purpose, the n-alkylic residue within a homologous series was modeled using the pure-component parameters of n-alkanes, whereas the parameters for each identical head domain were universally determined With this heterosegmental approach, polar interactions among the identical head domains were explicitly taken into account. Due to its group-contribution-like character, the heterosegmental approach enables the prediction of thermodn. properties of other compounds within a homologous series. Applying the new approach, vapor pressures and liquid densities of the pure long-chain compounds could be represented in good agreement with the available exptl. data. Furthermore, the interactions between the n-alkylic residue and water can be described using independent solubility data of the binary n-alkane + water mixtures Excess enthalpies and excess volumes of the binary long-chain compound + n-alkane mixtures as well as mutual solubilities in the binary Me alkanoate + water mixtures were predicted to be in remarkable agreement with the available exptl. data for a broad range of chain lengths. This study involved multiple reactions and reactants, such as Methyl heptanoate (cas: 106-73-0Computed Properties of C8H16O2).
Methyl heptanoate (cas: 106-73-0) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. 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.Computed Properties of C8H16O2
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics