Product Details of 80-46-6In 2015, Reinisch, Jens;Klamt, Andreas published 《Predicting Flash Points of Pure Compounds and Mixtures with COSMO-RS》. 《Industrial & Engineering Chemistry Research》published the findings. The article contains the following contents:
Flash point (FP) is an important parameter to assess chem. compound safety. Many empirical approaches have been developed to predict FP based on mol. structure, sometimes involving a large number of descriptors and resulting in class-specific equations. This work demonstrated that a satisfying, rather general prediction of saturation pressure at the FP can be achieved using only mol. surface area. This relation in conjunction with any exptl. or computational method to calculate temperature-dependent vapor pressures allows for the FP predictions. In a second step, chem. mixture FP were calculated using COSMO-RS activity coefficients Using the proposed method, FP were calculated without needing data typically generated in experiments (normal b.p., combustion enthalpy), although exptl. pure-compound FP and vapor pressure data can still be used to increase prediction quality. The experimental procedure involved many compounds, such as 4-tert-Amylphenol (cas: 80-46-6) .
4-tert-acylphenol (cas:80-46-6) contains hydroxyl group. Alcohols are among the most common organic compounds. They are used as sweeteners and in making perfumes, are valuable intermediates in the synthesis of other compounds, and are among the most abundantly produced organic chemicals in industry. Product Details of 80-46-6
Reference:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts