A simple method for the accurate determination of the Henry’s law constant for highly sorptive, semivolatile organic compounds

2015 ◽  
Vol 408 (3) ◽  
pp. 775-784 ◽  
Author(s):  
Yong-Hyun Kim ◽  
Ki-Hyun Kim
2010 ◽  
Vol 10 (16) ◽  
pp. 7643-7654 ◽  
Author(s):  
T. Raventos-Duran ◽  
M. Camredon ◽  
R. Valorso ◽  
C. Mouchel-Vallon ◽  
B. Aumont

Abstract. The Henry's law constant is a key property needed to address the multiphase behaviour of organics in the atmosphere. Methods that can reliably predict the values for the vast number of organic compounds of atmospheric interest are therefore required. The effective Henry's law constant H* in air-water systems at 298 K was compiled from literature for 488 organic compounds bearing functional groups of atmospheric relevance. This data set was used to assess the reliability of the HENRYWIN bond contribution method and the SPARC approach for the determination of H*. Moreover, this data set was used to develop GROMHE, a new Structure Activity Relationship (SAR) based on a group contribution approach. These methods estimate logH* with a Root Mean Square Error (RMSE) of 0.38, 0.61, and 0.73 log units for GROMHE, SPARC and HENRYWIN respectively. The results show that for all these methods the reliability of the estimates decreases with increasing solubility. The main differences among these methods lie in H* prediction for compounds with H* greater than 103 M atm−1. For these compounds, the predicted values of logH* using GROMHE are more accurate (RMSE = 0.53) than the estimates from SPARC or HENRYWIN.


1987 ◽  
Vol 64 (3) ◽  
pp. 260 ◽  
Author(s):  
Jack B. Levy ◽  
Fred M. Hornack ◽  
Matthew A. Levy

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