{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,2]],"date-time":"2025-11-02T19:48:27Z","timestamp":1762112907949},"reference-count":54,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2015,9,1]],"date-time":"2015-09-01T00:00:00Z","timestamp":1441065600000},"content-version":"tdm","delay-in-days":5708,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Comput. Chem."],"published-print":{"date-parts":[[2000,1,15]]},"DOI":"10.1002\/(sici)1096-987x(20000115)21:1<17::aid-jcc3>3.0.co;2-5","type":"journal-article","created":{"date-parts":[[2004,11,14]],"date-time":"2004-11-14T03:13:04Z","timestamp":1100401984000},"page":"17-34","source":"Crossref","is-referenced-by-count":19,"title":["Prediction of Henry's law constant of benzene derivatives using quantum chemical continuum-solvation models"],"prefix":"10.1002","volume":"21","author":[{"given":"Gerrit","family":"Sch\ufffd\ufffdrmann","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","reference":[{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB1","doi-asserted-by":"crossref","first-page":"2027","DOI":"10.1021\/cr00031a013","volume":"94","author":"Tomasi","year":"1994","journal-title":"Chem Rev"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB2","first-page":"1","volume-title":"Reviews in Computational Chemistry 6","author":"Cramer","year":"1995","unstructured":"; In ; Eds.; Reviews in Computational Chemistry 6; VCH: New York, 1995, p. 1."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB3","doi-asserted-by":"crossref","first-page":"290","DOI":"10.1002\/(SICI)1096-987X(199802)19:3<290::AID-JCC3>3.0.CO;2-O","volume":"19","author":"Mineva","year":"1998","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB4","doi-asserted-by":"crossref","first-page":"1993","DOI":"10.1002\/(SICI)1096-987X(199712)18:16<1993::AID-JCC4>3.0.CO;2-H","volume":"18","author":"Adamo","year":"1997","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB5","first-page":"225","volume-title":"Quantitative Structure-Activity Relationships in Environmental Sciences?VII","author":"Sch\ufffd\ufffdrmann","year":"1997","unstructured":"In ; Eds.; Quantitative Structure-Activity Relationships in Environmental Sciences?VII; SETAC Press: Pensacola, 1997, p. 225."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB6","doi-asserted-by":"crossref","first-page":"6706","DOI":"10.1021\/jp981922f","volume":"102","author":"Sch\ufffd\ufffdrmann","year":"1998","journal-title":"J Phys Chem A"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB7","doi-asserted-by":"crossref","first-page":"9523","DOI":"10.1063\/1.477614","volume":"109","author":"Sch\ufffd\ufffdrmann","year":"1998","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB8","first-page":"1702","volume":"15","author":"Sch\ufffd\ufffdrmann","year":"1996","journal-title":"Environ Toxicol Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB9","volume-title":"Handbook of Chemical Estimation Methods","author":"Thomas","year":"1990","unstructured":"In ; ; Eds.; Handbook of Chemical Estimation Methods; American Chemical Society: Washington, DC, 1990."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB10","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1021\/je960218u","volume":"42","author":"Shiu","year":"1997","journal-title":"J Chem Eng Data"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB11","doi-asserted-by":"crossref","first-page":"2998","DOI":"10.1021\/es970240n","volume":"31","author":"Peng","year":"1997","journal-title":"Environ Sci Technol"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB12","first-page":"185","volume-title":"Quantitative Structure-Activity Relationships in Environmental Sciences?VII","author":"Howard","year":"1997","unstructured":"; In ; Eds.; Quantitative Structure-Activity Relationships in Environmental Sciences?VII; SETAC Press: Pensacola, 1997, p. 185."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB13","doi-asserted-by":"crossref","first-page":"213","DOI":"10.1126\/science.256.5054.213","volume":"256","author":"Cramer","year":"1992","journal-title":"Science"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB14","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1002\/jcc.540140207","volume":"14","author":"Jorgensen","year":"1993","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB15","doi-asserted-by":"crossref","first-page":"3210","DOI":"10.1063\/1.474671","volume":"107","author":"Barone","year":"1997","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB16","doi-asserted-by":"crossref","first-page":"2067","DOI":"10.1002\/etc.5620141209","volume":"14","author":"Sch\ufffd\ufffdrmann","year":"1995","journal-title":"Environ Toxicol Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB17","doi-asserted-by":"crossref","first-page":"847","DOI":"10.1002\/jcc.540150806","volume":"15","author":"Luque","year":"1994","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB18","doi-asserted-by":"crossref","first-page":"799","DOI":"10.1039\/P29930000799","author":"Klamt","year":"1993","journal-title":"J Chem Soc Perkin Trans 2"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB19","doi-asserted-by":"crossref","first-page":"11775","DOI":"10.1021\/jp953087x","volume":"100","author":"Marten","year":"1996","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB20","doi-asserted-by":"crossref","first-page":"4852","DOI":"10.1063\/1.477096","volume":"109","author":"Tawa","year":"1998","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB21","doi-asserted-by":"crossref","first-page":"16385","DOI":"10.1021\/jp9610776","volume":"100","author":"Chambers","year":"1996","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB22","doi-asserted-by":"crossref","first-page":"7147","DOI":"10.1021\/jp971035x","volume":"101","author":"Hawkins","year":"1997","journal-title":"J Phys Chem B"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB23","doi-asserted-by":"crossref","first-page":"9312","DOI":"10.1063\/1.469990","volume":"103","author":"Andzelm","year":"1995","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB24","doi-asserted-by":"crossref","first-page":"5074","DOI":"10.1021\/jp980017s","volume":"26","author":"Klamt","year":"1998","journal-title":"J Phys Chem A"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB25","doi-asserted-by":"crossref","first-page":"446","DOI":"10.1002\/jcc.540150408","volume":"15","author":"Bachs","year":"1994","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB26","author":"Beauman","year":"1996","unstructured":"; Physprop Database; Syracuse Research Corporation: Syracuse, NY, 1996."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB27","author":"Sorbe","year":"1983","unstructured":"Sicherheitstechnische Kenndaten; Ecomed, Landsberg\/Lech, Germany, 1983-1998."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB28","volume-title":"AQUASOL dATAbASE of aqueous solubility","author":"Yalkowsky","year":"1990","unstructured":"; AQUASOL dATAbASE of aqueous solubility; University of Arizona: Tucson, AZ, 1990, 5th edn."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB29","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1021\/je00014a007","volume":"39","author":"Stephenson","year":"1994","journal-title":"J Chem Eng Data"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB30","doi-asserted-by":"crossref","first-page":"6661","DOI":"10.1021\/j100170a052","volume":"95","author":"Kuyper","year":"1991","journal-title":"J Phys Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB31","doi-asserted-by":"crossref","first-page":"912","DOI":"10.1002\/jps.2600690814","volume":"69","author":"Yalkowsky","year":"1980","journal-title":"J Pharm Sci"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB32","doi-asserted-by":"crossref","first-page":"1837","DOI":"10.1016\/0045-6535(89)90468-2","volume":"18","author":"Isnard","year":"1989","journal-title":"Chemosphere"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB33","year":"1996","unstructured":"Umweltbundesamt, Ed. Dokumentation w\ufffdssergef\ufffdhrdender Stoffe: Datenblattsammlung zur Verwaltungsvorschrift wassergef\ufffdhrdender Stoffe (VwVwS) nach \ufffd19g WHG; Hirzel: Stuttgart, Germany, 1996-1998."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB34","author":"Eastin","unstructured":"NTP Chemical Health and Safety Data, http:\/\/ ntp-db.niehs.nih.gov\/Main_pages\/Chem-HS.HTML"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB35","unstructured":"CambridgeSoft Corp. (CS):ChemFinder WebServer, http:\/\/ chemfinder.camsoft.com\/"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB36","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/978-1-4612-2862-2_1","volume":"123","author":"Wauchope","year":"1992","journal-title":"Rev Environ Contam Toxicol"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB37","volume-title":"Handbuch Umweltchemikalien","author":"Rippen","year":"1989","unstructured":"Ed. Handbuch Umweltchemikalien; Ecomed: Landsberg\/Lech, Germany, 1989-1998."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB38","doi-asserted-by":"crossref","first-page":"634","DOI":"10.1021\/je00012a041","volume":"38","author":"Stephenson","year":"1993","journal-title":"J Chem Eng Data"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB39","year":"1996","unstructured":"SYBYL Molecular Modelling Software 6.4; Tripos Associates Inc.: St. Louis, MO, 1996."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB40","year":"1994","unstructured":"MOPAC 93, Rev. 2. Fujitsu Ltd., 9-3, Nakase 1-Chome, Mihama-ku, Chiba-city, Chiba 261, Japan; Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921, 1994."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB41.1","year":"1993","unstructured":"AMSOL 4.0, QCPE 606, Bloomington, IN 47405, 1993;"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB41.2","author":"Hawkins","year":"1998","unstructured":"AMSOL 6.5.3, ; ; ; ; ; ; ; ; ; ; ; University of Minnesota (1998), based in part on AMPAC 2.1 by D. A. Liotard, E. F. Healy, J. M. Ruiz, and M. J. S. Dewar, and on the EF routines by Frank Jensen."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB42","author":"Frisch","year":"1995","unstructured":"; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; Gaussian 94, Revision D.4; Gaussian Inc.: Pittsburgh, PA, 1995."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB43","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0009-2614(96)00349-1","volume":"225","author":"Cossi","year":"1996","journal-title":"Chem Phys Lett"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB44","year":"1996","unstructured":"DMol Version 960; Biosym Technologies: San Diego, CA, 1996."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB45","doi-asserted-by":"crossref","first-page":"833","DOI":"10.1002\/(SICI)1096-987X(199806)19:8<833::AID-JCC3>3.0.CO;2-Q","volume":"19","author":"Cossi","year":"1998","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB46","doi-asserted-by":"crossref","first-page":"2547","DOI":"10.1063\/1.454033","volume":"88","author":"Becke","year":"1988","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB47","doi-asserted-by":"crossref","first-page":"13244","DOI":"10.1103\/PhysRevB.45.13244","volume":"45","author":"Perdew","year":"1992","journal-title":"Phys Rev B"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB48","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys Rev B"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB49","doi-asserted-by":"crossref","first-page":"775","DOI":"10.1002\/(SICI)1096-987X(19970430)18:6<775::AID-JCC4>3.0.CO;2-P","volume":"18","author":"Schreiner","year":"1997","journal-title":"J Comput Chem"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB50","doi-asserted-by":"crossref","first-page":"1927","DOI":"10.1021\/jp962783+","volume":"101","author":"Martell","year":"1997","journal-title":"J Phys Chem A"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB51","doi-asserted-by":"crossref","first-page":"9972","DOI":"10.1063\/1.472829","volume":"105","author":"Klamt","year":"1996","journal-title":"J Chem Phys"},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB52","year":"1985","unstructured":"MOLSV; QCPE 509: Bloomington, IN, 1985."},{"key":"10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5-BIB53","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1007\/BF00117280","volume":"9","author":"Storer","year":"1995","journal-title":"J Comput Aided Mol Design"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2F(SICI)1096-987X(20000115)21:1%3C17::AID-JCC3%3E3.0.CO;2-5","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full\/10.1002\/(SICI)1096-987X(20000115)21:1%3C17::AID-JCC3%3E3.0.CO;2-5","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,7,1]],"date-time":"2021-07-01T10:03:14Z","timestamp":1625133794000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/(SICI)1096-987X(20000115)21:1<17::AID-JCC3>3.0.CO;2-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2000,1,15]]},"references-count":54,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2000,1,15]]}},"URL":"https:\/\/doi.org\/10.1002\/(sici)1096-987x(20000115)21:1<17::aid-jcc3>3.0.co;2-5","relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2000,1,15]]}}}