PTR-MS measurements and analysis of models for the calculation of Henry's law constants of monosulfides and disulfides

Chemosphere

Volumn 83, Issue 3, 2011, Pages 311-317

  Schuhfried, Erna ^a   Biasioli, Franco ^b   Aprea, Eugenio ^b   Cappellin, Luca ^a,b   Soukoulis, Christos ^b   Ferrigno, Antonella ^b   Märk, Tilmann D ^a   Gasperi, Flavia ^b  

^a UNIVERSITY OF INNSBRUCK   (Austria)

^b RESEARCH AND INNOVATION CENTRE   (Italy)

Author keywords

Henry's law constant; Inert Gas Stripping; Proton Transfer Reaction Mass Spectrometry; Quantitative structure activity relationship; Sulfide

Indexed keywords

INERT GASES; MASS SPECTROMETRY; PROTON TRANSFER;

GAS STRIPPING; HENRY'S LAW CONSTANT; PROTON-TRANSFER REACTION MASS SPECTROMETRIES; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; SULFIDE;

SULFUR COMPOUNDS;

ALLYLMETHYLSULFIDE; DIETHYLSULFIDE; DIMETHYL DISULFIDE; DIMETHYL SULFIDE; DIPROPYLSULFIDE; DISULFIDE; ETHYLMETHYLSULFIDE; SULFIDE; SULFUR DERIVATIVE; UNCLASSIFIED DRUG;

CONCENTRATION (COMPOSITION); DATA SET; EXPERIMENTAL STUDY; FUGACITY; LINEARITY; MASS SPECTROMETRY; MATHEMATICAL ANALYSIS; MEASUREMENT METHOD; NUMERICAL MODEL; QUANTITATIVE ANALYSIS; SOLUBILITY; SOLVENT; SULFIDE; THEORETICAL STUDY; THERMODYNAMIC PROPERTY;

ANALYTIC METHOD; ARTICLE; ENTHALPY; ENTROPY; MASS SPECTROMETRY; MEASUREMENT; MODEL; PROTON TRANSPORT; SOLUBILITY; THEORETICAL MODEL; THERMODYNAMICS; VALIDATION PROCESS; VAPOR;

EID: 79952444783     PISSN: 00456535     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemosphere.2010.12.051     Document Type: Article

References (34)

1. Abraham M., Acree W. Prediction of gas to water partition coefficients from 273 to 373K using predicted enthalpies and heat capacities of hydration. Fluid Phase Equilib. 2007, 262:97-110.
2. Abraham M., Ibrahim A., Zissimos A. Determination of sets of solute descriptors from chromatographic measurements. J. Chromatogr. A 2004, 1037:29-47.
3. Alessi P., Fermeglia M., Kikic I. Significance of dilute regions. Fluid Phase Equilib. 1991, 70:239-250.
4. Aprea E., Biasioli F., Mark T., Gasperi F. PTR-MS study of esters in water and water/ethanol solutions: Fragmentation patterns and partition coefficients. Int. J. Mass Spectrom. 2007, 262:114-121.
5. Dearden J., Schüürmann G. Quantitative structure-property relationships for predicting Henry's law constant from molecular structure. Environ. Sci. Technol. 2003, 22:1755-1770.
6. EPI Suite, accessed Aug-Dec 2009. Estimation Programs Interface Suite™ for Microsoft, Windows v4.00. United States Environmental Protection Agency, Washington, DC, USA.
7. Foster, K.R., Yee, D., Palczynski, R., Dixon, E., Jackson, W., Kinneburgh, C., 2004. Assessment Report on Reduced Sulphur Compounds For Developing Ambient Air Quality Objectives. Information Center Alberta Environment. <>http://environment.gov.ab.ca/info/posting.asp?assetid=6664&categoryid=1.
8. Hansel A., Jordan A., Holzinger R., Prazeller P., Vogel W., Lindinger W. Proton-transfer reaction mass-spectrometry - online trace gas-analysis at the ppb level. Int. J. Mass Spectrom. 1995, 149:609-619.
9. Hilal S., Ayyampalayam S., Carreira L. Air-liquid partition coefficient for a diverse set of organic compounds: Henry's law constant in water and hexadecane. Environ. Sci. Technol. 2008, 42:9231-9236.
10. Iliuta M.C., Larachi F. Solubility of total reduced sulfurs (hydrogen sulfide, methyl mercaptan, dimethyl Sulfide, and dimethyl disulfide) in liquids. J. Chem. Eng. Data 2007, 52:2-19.
11. IUPAC Compendium of Chemical Terminology 2nd Edition, 1997. <>(accessed January 2010). http://www.iupac.org/goldbook/L03551.pdf.
12. Jordan A., Haidacher S., Hanel G., Hartungen E., Herbig J., Mark L., Schottkowsky R., Seehauser H., Sulzer P., Mark T. An online ultra-high sensitivity proton-transfer-reaction mass-spectrometer combined with switchable reagent ion capability (PTR+SRI-MS). Int. J. Mass Spectrom. 2009, 286:32-38.
13. Karl T., Yeretzian C., Jordan A., Lindinger W. Dynamic measurements of partition coefficients using proton-transfer-reaction mass spectrometry (PTR-MS). Int. J. Mass Spectrom. 2003, 223-224:383-395.
14. Kojima K., Zhang S., Hiaki T. Measuring methods of infinite dilution activity coefficients and a database for systems including water. Fluid Phase Equilib. 1997, 131:145-179.
15. Leroi J., Masson J., Renon H., Fabries J., Sannier H. Accurate measurement of activity coefficient at infinite dilution by inert gas stripping and gas chromatography. Ind. Eng. Chem. Proc. DD 1977, 16:139-144.
16. Lindinger W., Hansel A., Jordan A. Proton-transfer-reaction mass spectrometry (PTR-MS): on-line monitoring of volatile organic compounds at pptv levels. Chem. Soc. Rev. 1998, 27:347-354.
17. Liu L., Guo Q. Isokinetic relationship, isoequilibrium relationship, and enthalpy-entropy compensation. Chem. Rev. 2001, 101:673-695.
18. Lyman W., Reehll W., Rosenblatt D. Handbook of Chemical Property Estimation Methods 1982, McGraw-Hill, New York.
19. Meylan W., Howard P. Bond contribution method for estimating Henrys law constants. Environ. Toxicol. Chem. 1991, 10:1283-1293.
20. Modarresi H., Modarress H., Dearden J. QSPR model of Henry's law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach. Chemosphere 2007, 66:2067-2076.
21. Plyasunov A., Shock E. Thermodynamic functions of hydration of hydrocarbons at 298.15K and 0.1MPa. Geochim. Cosmochim. Ac 2000, 64:439-468.
22. Plyasunov A., Plyasunova N., Shock E. Group contribution values for the thermodynamic functions of hydration of aliphatic esters at 298.15K, 0.1MPa. J. Chem. Eng. Data 2004, 49:1152-1167.
23. Plyasunov A., Plyasunova N., Shock E. Group contribution values for the thermodynamic functions of hydration at 298.15K, 0.1MPa. 3. Aliphatic monoethers, diethers, and polyethers. J. Chem. Eng. Data 2006, 51:276-290.
24. Plyasunova N., Plyasunov A., Shock E. Group contribution values for the thermodynamic functions of hydration at 298.15K, 0.1MPa. 2. Aliphatic thiols, alkyl sulfides, and polysulfides. J. Chem. Eng. Data 2005, 50:246-253.
25. Pollien P., Jordan A., Lindinger W., Yeretzian C. Liquid-air partitioning of volatile compounds in coffee: dynamic measurements using proton-transfer-reaction mass spectrometry. Int. J. Mass Spectrom 2003, 228:69-80.
26. Quina F., Carroll F., Cheuy D. A linear solvation energy relationship to predict vapor pressure from molecular structure. J. Brazil. Chem. Soc. 2005, 16:1010-1016.
27. Roth C., Goss K., Schwarzenbach R. Adsorption of a diverse set of organic vapors on the bulk water surface. J. Colloid Interface Sci. 2002, 252:21-30.
28. Sander, R., 1999. Compilation of Henry's Law Constants for Inorganic and Organic Species of Potential Importance in Environmental Chemistry (Version 3). <>http://www.mpch-mainz.mpg.de/~sander/res/henry.html.
29. Shunthirasingham C., Lei Y., Wania F. Evidence of bias in air-water Henry's law constants for semivolatile organic compounds measured by inert gas stripping. Environ. Sci. Technol. 2007, 41:3807-3814.
30. Sparc On-Line Calculator v4.2. <> (accessed September 2009 and Nov-Dec 2010). http://sparc.chem.uga.edu/sparc/.
31. Staudinger J., Roberts P.V. A critical compilation of Henry's law constant temperature dependence relations for organic compounds in dilute aqueous solutions. Chemosphere 2001, 44:561-576.
32. Taft R.W., Abraham M.H., Doherty R.M., Kamlet M.J. The molecular properties governing solubilities of organic nonelectrolytes in water. Nature 1985, 313:384-386.
33. Xiao H., Wania F. Evaluation of three prediction methods for partitioning coefficients of organic solutes between a long-chain aliphatic alcohol and the gas phase as a function of temperature. J. Chem. Eng. Data 2006, 51:330-337.
34. Yaws C., Bajaj P., Singh H., Pike R. Solubility & Henry's law constants for sulfur compounds in water. Chem. Eng. - New York 2003, 110:60-64.