純有機物質閃火點預測模式

有機化學品廣泛應用於各類的製造及生產程序中，此類物質多具有毒性、腐蝕性及可燃性等危害性，其中燃燒性質則是最為被關切的危害性，且對於有機物質燃燒性質的描述一般使用閃火點作為分類的參考指標。本研究規劃使用2003年Albahri所提出之預測閃火點模式，並配合基團貢獻法，直接由物質所含之各官能基團進行閃火點預測，不需藉由其他的物化性質參數，便可方便求出其閃火點。在此研究中，所被預測的物質並不受限為何種種類或是何種相態，可方便運用在任何可燃性物質的閃火點預測。預估結果顯示，運用此模式預測閃火點，其平均絕對相對誤差(AARE)為3.68%、最大絕對誤差百分比(MARE)為14.97%、平均絕對誤差(AAE)為12.04 K、最大絕對誤差(MAE)為55.11 K，其結果皆優於其它的閃火點預測模式。本預測模式具有使用方便、預測範圍廣大等優點，是預測閃火點時不錯的預測工具。

關鍵字

閃火點；基團貢獻法；預測模式

並列摘要

Organic substances are used in manufacture processes widely. These substances have many hazardous characters, including toxicity, corrosion, and flammability or combustibility. The flammability has the most concern. Furthermore, flash point is usually used as a flammable index for describing flammability of substances. A predictive model of flash point for organic substances based on the group contribution method is proposed in the study. User can use this model by the groups involving in substance molecule to calculate the flash point without other properties. And building up the predictive model without any restriction is the target of this study.

並列關鍵字

group contribution method ； predictive model ； flash point

參考文獻

Albahri, T. A.,“Flammability characteristics of pure hydrocarbons, ”Chemical Engineering Science 58 (2003) 3629-3641.

Bodhurtha, F. P., Industrial Explosion Prevention and Protection,

Hshieh, F. Y.,“Note: Correlation of Closed-Cup Flash Points with Normal Boiling Points for Silicone and General Organic Compounds,”

Fire and Materials, 21 (1997) 277-282.

Katritzky, A. R., Petrukhin, R. P., Jain, R. and Karelson, M.,“QSPR Analysis of Flash Points,”J. Chem. Inf. Comput. Sci., 41 (2001) 1521-1530.

國際替代計量

純有機物質閃火點預測模式

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