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Insight into the contribution of individual functional groups to the flash point of organic compounds
Didier Mathieu1, Thibaud Alaime1
1CEA, DAM, Le Ripault, F-37260 Monts, France.
Abstract:
Flash point temperatures of organic compounds are predicted on the basis of a power law involving 21 additive contributions associated with non-hydrogen atoms and ring structures. The model is parametrized against a previous data set of 287 simple organic molecules. An average absolute error of 8.6K and a maximal error of about 50K are obtained when applying this model to an external test set of 488 compounds within its applicability domain. The overall performances of the method are remarkable given its simplicity and the small number of parameters involved. In addition, the present work provides valuable insight into the influence of individual functional groups to flash point temperatures.
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Functional groups are group of atoms with specific chemical properties that occur within organic molecules and sometimes denoted as “R”. Functional groups are found along the carbon backbone of macromolecules can form chains or rings of carbon atoms. Functional groups can “functionalize” a compound by enabling it to adopt different physical and chemical properties.
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The table below summarizes some of the major functional groups in...
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Functional groups are groups of atoms with specific chemical properties that occur within organic molecules and are sometimes denoted as “R”. Functional groups can “functionalize” a compound by enabling it to adopt different physical and chemical properties.
Types of Advanced Functional Groups
The table below summarizes some of the major functional groups in organic chemistry.
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