Simple Method to Evaluate and to Predict Flash Points of Organic Compounds

Autor:	Chung-Yon Lin, Felix A. Carroll, Frank H. Quina
Rok vydání:	2011
Předmět:	Absolute deviation Boiling point Chemistry Simple (abstract algebra) General Chemical Engineering Flash point Analytical chemistry Value (computer science) General Chemistry ESTRUTURA MOLECULAR (QUÍMICA TEÓRICA) Industrial and Manufacturing Engineering
Zdroj:	Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP
ISSN:	1520-5045 0888-5885
DOI:	10.1021/ie1021283
Popis:	Flash points (TFP) of organic compounds are calculated from their flash point numbers, NFP, with the relationship TFP = 23.369NFP2/3 + 20.010NFP1/3 + 31.901. In turn, the NFP values can be predicted from boiling point numbers (YBP) and functional group counts with the equation NFP = 0.974YBP + ∑i niGi + 0.095 where Gi is a functional group-specific contribution to the value of NFP and ni is the number of such functional groups in the structure. For a data set consisting of 1000 diverse organic compounds, the average absolute deviation between reported and predicted flash points was less than 2.5 K.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::542cbad19d4a17bb00310d13a6327533 https://doi.org/10.1021/ie1021283 Zobrazit plný text záznamu