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首页> 外文期刊>Atmospheric Chemistry and Physics Discussions >EVAPORATION: a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions
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EVAPORATION: a new vapour pressure estimation methodfor organic molecules including non-additivity and intramolecular interactions

机译：蒸发：一种用于有机分子的新的蒸气压估算方法，包括非加性和分子内相互作用

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pstrongAbstract./strong We present EVAPORATION (Estimation of VApour Pressure of ORganics, Accounting for Temperature, Intramolecular, and Non-additivity effects), a method to predict (subcooled) liquid pure compound vapour pressure ip/isup0/sup of organic molecules that requires only molecular structure as input. The method is applicable to zero-, mono- and polyfunctional molecules. A simple formula to describe logsub10/subip/isup0/sup(iT/i) is employed, that takes into account both a wide temperature dependence and the non-additivity of functional groups. In order to match the recent data on functionalised diacids an empirical modification to the method was introduced. Contributions due to carbon skeleton, functional groups, and intramolecular interaction between groups are included. Molecules typically originating from oxidation of biogenic molecules are within the scope of this method aldehydes, ketones, alcohols, ethers, esters, nitrates, acids, peroxides, hydroperoxides, peroxy acyl nitrates and peracids. Therefore the method is especially suited to describe compounds forming secondary organic aerosol (SOA)./p.
机译：> >摘要。我们介绍了蒸发（有机物蒸气压的估算，考虑了温度，分子内和非可加性效应），这是一种预测（过冷）液体纯净化合物蒸气压 p 0 只需要分子结构作为输入的有机分子。该方法适用于零，单和多官能分子。使用一个简单的公式来描述log 10 p 0 （ T ），该方法同时考虑了温度依赖性和官能团的非可加性。为了匹配有关官能化二元酸的最新数据，对方法进行了经验改进。包括由于碳骨架，官能团和基团之间的分子内相互作用而引起的贡献。通常源自生物分子氧化的分子在该方法的范围内，醛，酮，醇，醚，酯，硝酸盐，酸，过氧化物，氢过氧化物，过氧酰基硝酸盐和过酸。因此，该方法特别适合描述形成次级有机气溶胶（SOA）的化合物。。

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