Matches in SemOpenAlex for { <https://semopenalex.org/work/W4304758873> ?p ?o ?g. }
- W4304758873 endingPage "2166" @default.
- W4304758873 startingPage "2153" @default.
- W4304758873 abstract "The vapor pressure is a specific and temperature-dependent parameter that describes the volatility of a substance and thus its driving force for evaporation or sublimation into the gas phase. Depending on the magnitude of the vapor pressure, there are different methods for experimental determination. However, these are usually associated with a corresponding amount of effort and become less accurate as the vapor pressure decreases. For purposes of vapor pressure prediction, algorithms were developed that are usually based on quantitative structure-activity relationships (QSAR). The quantum mechanical (QM) approach followed here applies an alternative, much less empirical strategy, where the change in Gibbs free energy for the transition from the condensed to the gas phase is obtained from conformer ensembles computed for each phase separately. The results of this automatic, so-called CRENSO workflow are compared with experimentally determined vapor pressures for a large set of environmentally relevant compounds. In addition, comparisons are made with the single structure-based COSMO-RS QM approach, linear-free-energy relationships (LFER) as well as results from the SPARC program. We show that our CRENSO workflow is superior to conventional prediction models and provides reliable vapor pressures for liquids and sub-cooled liquids over a wide pressure range." @default.
- W4304758873 created "2022-10-13" @default.
- W4304758873 creator A5007685801 @default.
- W4304758873 creator A5010912365 @default.
- W4304758873 creator A5048270437 @default.
- W4304758873 creator A5072014940 @default.
- W4304758873 creator A5079919327 @default.
- W4304758873 date "2022-01-01" @default.
- W4304758873 modified "2023-09-25" @default.
- W4304758873 title "Quantum chemical calculation of the vapor pressure of volatile and semi volatile organic compounds" @default.
- W4304758873 cites W1556706599 @default.
- W4304758873 cites W1964908388 @default.
- W4304758873 cites W1973446924 @default.
- W4304758873 cites W1975207960 @default.
- W4304758873 cites W1987323764 @default.
- W4304758873 cites W1988091937 @default.
- W4304758873 cites W1988320097 @default.
- W4304758873 cites W1988576626 @default.
- W4304758873 cites W1989455402 @default.
- W4304758873 cites W1993537143 @default.
- W4304758873 cites W1994101265 @default.
- W4304758873 cites W1996453543 @default.
- W4304758873 cites W2009090327 @default.
- W4304758873 cites W2009116977 @default.
- W4304758873 cites W2009922707 @default.
- W4304758873 cites W2011215428 @default.
- W4304758873 cites W2022782233 @default.
- W4304758873 cites W2031992164 @default.
- W4304758873 cites W2032338688 @default.
- W4304758873 cites W2035616341 @default.
- W4304758873 cites W2037977783 @default.
- W4304758873 cites W2041573660 @default.
- W4304758873 cites W2044591029 @default.
- W4304758873 cites W2047200826 @default.
- W4304758873 cites W2054034765 @default.
- W4304758873 cites W2055563809 @default.
- W4304758873 cites W2057987354 @default.
- W4304758873 cites W2058507853 @default.
- W4304758873 cites W2058834481 @default.
- W4304758873 cites W2063523852 @default.
- W4304758873 cites W2066207382 @default.
- W4304758873 cites W2069028803 @default.
- W4304758873 cites W2069693884 @default.
- W4304758873 cites W2072197546 @default.
- W4304758873 cites W2073328513 @default.
- W4304758873 cites W2077036594 @default.
- W4304758873 cites W2079718543 @default.
- W4304758873 cites W2088937899 @default.
- W4304758873 cites W2089545684 @default.
- W4304758873 cites W2093274418 @default.
- W4304758873 cites W2106975468 @default.
- W4304758873 cites W2137889854 @default.
- W4304758873 cites W2169076894 @default.
- W4304758873 cites W2312815265 @default.
- W4304758873 cites W2331370622 @default.
- W4304758873 cites W2333998586 @default.
- W4304758873 cites W2340801150 @default.
- W4304758873 cites W2510984299 @default.
- W4304758873 cites W2518194289 @default.
- W4304758873 cites W2592620213 @default.
- W4304758873 cites W2808723954 @default.
- W4304758873 cites W2911997094 @default.
- W4304758873 cites W291553663 @default.
- W4304758873 cites W2984807135 @default.
- W4304758873 cites W2994133059 @default.
- W4304758873 cites W3006234984 @default.
- W4304758873 cites W3014886137 @default.
- W4304758873 cites W3020097213 @default.
- W4304758873 cites W3048565185 @default.
- W4304758873 cites W3097145107 @default.
- W4304758873 cites W3127813052 @default.
- W4304758873 cites W3129018228 @default.
- W4304758873 cites W3135618834 @default.
- W4304758873 cites W3160353713 @default.
- W4304758873 cites W3177009667 @default.
- W4304758873 cites W3202602385 @default.
- W4304758873 cites W4200459589 @default.
- W4304758873 cites W4205263634 @default.
- W4304758873 cites W4212834447 @default.
- W4304758873 cites W4225092407 @default.
- W4304758873 cites W4254784090 @default.
- W4304758873 cites W4280512707 @default.
- W4304758873 cites W4288458008 @default.
- W4304758873 doi "https://doi.org/10.1039/d2em00271j" @default.
- W4304758873 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36222641" @default.
- W4304758873 hasPublicationYear "2022" @default.
- W4304758873 type Work @default.
- W4304758873 citedByCount "4" @default.
- W4304758873 countsByYear W43047588732023 @default.
- W4304758873 crossrefType "journal-article" @default.
- W4304758873 hasAuthorship W4304758873A5007685801 @default.
- W4304758873 hasAuthorship W4304758873A5010912365 @default.
- W4304758873 hasAuthorship W4304758873A5048270437 @default.
- W4304758873 hasAuthorship W4304758873A5072014940 @default.
- W4304758873 hasAuthorship W4304758873A5079919327 @default.
- W4304758873 hasBestOaLocation W43047588731 @default.
- W4304758873 hasConcept C106159729 @default.
- W4304758873 hasConcept C121332964 @default.