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- W2345542887 abstract "The hazard of exposure to volatile organic compounds is an increasing concern all chemical industries. Recent EPA and FDA guidelines require the environmental assessment of new chemical entities, which includes the determination or estimation of vapor pressure. This work presents a means for the reliable estimation of pure component vapor pressures. The method presented is an extension of the work proposed by Mishra and Yalkowsky. New equations are presented for the heat capacity change upon boiling and the entropy of boiling. The final vapor pressure equation requires only the knowledge of transition temperatures and molecular structure. The equation developed has been successfully applied to 296 organic compounds, giving an overall average absolute error of 0.12 log units (in atm. at 25 C). In addition, the equation is shown to be very accurate in predicting vapor pressure as a function of temperature. However, for many compounds of environmental interest, the boiling point is not known or cannot be determined due to decomposition. In light of this, a new technique has been developed which can be used to estimate ``hypothetical`` boiling points. This enables the estimation of vapor pressure from as little as one transition temperature and molecular structure." @default.
- W2345542887 created "2016-06-24" @default.
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- W2345542887 date "1994-12-31" @default.
- W2345542887 modified "2023-09-23" @default.
- W2345542887 title "Estimating pure component vapor pressures" @default.
- W2345542887 hasPublicationYear "1994" @default.
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