Reinisch, Jens published the artcilePredicting Flash Points of Pure Compounds and Mixtures with COSMO-RS, Related Products of ethers-buliding-blocks, the publication is Industrial & Engineering Chemistry Research (2015), 54(51), 12974-12980, database is CAplus.
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.
Industrial & Engineering Chemistry Research published new progress about 1589-47-5. 1589-47-5 belongs to ethers-buliding-blocks, auxiliary class Aliphatic hydrocarbon chain,Alcohol,Ether, name is 2-Methoxypropan-1-ol, and the molecular formula is C4H10O2, Related Products of ethers-buliding-blocks.
Referemce:
https://en.wikipedia.org/wiki/Ether,
Ether | (C2H5)2O – PubChem