{"id":"https://openalex.org/W2005183135","doi":"https://doi.org/10.1021/ja001788o","title":"Simple Model for Nonassociative Organic Liquids and Water","display_name":"Simple Model for Nonassociative Organic Liquids and Water","publication_year":2000,"publication_date":"2000-10-12","ids":{"openalex":"https://openalex.org/W2005183135","doi":"https://doi.org/10.1021/ja001788o","mag":"2005183135"},"language":"en","primary_location":{"id":"doi:10.1021/ja001788o","doi":"https://doi.org/10.1021/ja001788o","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja001788o","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the American Chemical Society","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5008179475","display_name":"P\u00e9ter Buchwald","orcid":"https://orcid.org/0000-0003-2732-8180","observed_orcids":["https://orcid.org/0000-0003-2732-8180"]},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peter Buchwald","raw_affiliation_strings":["Contribution from the Center for Drug Discovery, Health Science Center, University of Florida, P.O. Box 100497, Gainesville, Florida 32610-0497"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Center for Drug Discovery, Health Science Center, University of Florida, P.O. Box 100497, Gainesville, Florida 32610-0497","institution_ids":["https://openalex.org/I33213144"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000618782","display_name":"Nicholas S. Bodor","orcid":"https://orcid.org/0000-0002-6286-5312","observed_orcids":["https://orcid.org/0000-0002-6286-5312"]},"institutions":[{"id":"https://openalex.org/I33213144","display_name":"University of Florida","ror":"https://ror.org/02y3ad647","country_code":"US","type":"education","lineage":["https://openalex.org/I33213144"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nicholas Bodor","raw_affiliation_strings":["Contribution from the Center for Drug Discovery, Health Science Center, University of Florida, P.O. Box 100497, Gainesville, Florida 32610-0497"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Center for Drug Discovery, Health Science Center, University of Florida, P.O. Box 100497, Gainesville, Florida 32610-0497","institution_ids":["https://openalex.org/I33213144"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I33213144"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":1.741,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.80586717,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":96},"biblio":{"volume":"122","issue":"43","first_page":"10671","last_page":"10679"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.4765999913215637,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.4765999913215637,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.2551000118255615,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10962","display_name":"Thermodynamic properties of mixtures","score":0.14259999990463257,"subfield":{"id":"https://openalex.org/subfields/1507","display_name":"Fluid Flow and Transfer Processes"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/intermolecular-interactions","display_name":"intermolecular interactions","score":0.828000009059906},{"id":"https://openalex.org/keywords/free-energy-model","display_name":"free energy model","score":0.6330000162124634},{"id":"https://openalex.org/keywords/boiling-point","display_name":"boiling point","score":0.8429999947547913},{"id":"https://openalex.org/keywords/enthalpy-of-vaporization","display_name":"enthalpy of vaporization","score":0.9990000128746033},{"id":"https://openalex.org/keywords/vapor-pressure","display_name":"vapor pressure","score":1.0},{"id":"https://openalex.org/keywords/surface-tension","display_name":"surface tension","score":1.0},{"id":"https://openalex.org/keywords/partition-coefficient","display_name":"partition coefficient","score":0.8500000238418579},{"id":"https://openalex.org/keywords/solubility","display_name":"solubility","score":0.824999988079071},{"id":"https://openalex.org/keywords/molecular-volume","display_name":"molecular volume","score":0.878000020980835},{"id":"https://openalex.org/keywords/water","display_name":"water","score":0.703000009059906},{"id":"https://openalex.org/keywords/alkyl-halides","display_name":"alkyl halides","score":0.6320000290870667},{"id":"https://openalex.org/keywords/aromatic-compounds","display_name":"aromatic compounds","score":0.5120000243186951},{"id":"https://openalex.org/keywords/esters","display_name":"esters","score":0.843999981880188},{"id":"https://openalex.org/keywords/ketones","display_name":"ketones","score":0.9990000128746033}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8936406970024109},{"id":"https://openalex.org/C8892853","wikidata":"https://www.wikidata.org/wiki/Q170749","display_name":"Surface tension","level":2,"score":0.7830820083618164},{"id":"https://openalex.org/C188596812","wikidata":"https://www.wikidata.org/wiki/Q1003183","display_name":"Boiling point","level":2,"score":0.7237074375152588},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.7007862329483032},{"id":"https://openalex.org/C60778519","wikidata":"https://www.wikidata.org/wiki/Q483538","display_name":"Enthalpy of vaporization","level":3,"score":0.6559813022613525},{"id":"https://openalex.org/C100293340","wikidata":"https://www.wikidata.org/wiki/Q3895235","display_name":"Hildebrand solubility parameter","level":3,"score":0.587665319442749},{"id":"https://openalex.org/C3288061","wikidata":"https://www.wikidata.org/wiki/Q161064","display_name":"Enthalpy","level":2,"score":0.5718172788619995},{"id":"https://openalex.org/C19184958","wikidata":"https://www.wikidata.org/wiki/Q2661322","display_name":"Vapor pressure","level":2,"score":0.5592037439346313},{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.5269330739974976},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.5014216899871826},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.4983334541320801},{"id":"https://openalex.org/C195801359","wikidata":"https://www.wikidata.org/wiki/Q6452502","display_name":"Vaporization","level":2,"score":0.43721821904182434},{"id":"https://openalex.org/C192552737","wikidata":"https://www.wikidata.org/wiki/Q898797","display_name":"Partition coefficient","level":2,"score":0.43454283475875854},{"id":"https://openalex.org/C195839","wikidata":"https://www.wikidata.org/wiki/Q901959","display_name":"Surface energy","level":2,"score":0.4317294955253601},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.4021577835083008},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3653518855571747},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.33706629276275635},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.28460898995399475},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ja001788o","doi":"https://doi.org/10.1021/ja001788o","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja001788o","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of the American Chemical Society","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6","score":0.46000000834465027},{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.46000000834465027}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":71,"referenced_works":["https://openalex.org/W128789246","https://openalex.org/W237570158","https://openalex.org/W267494557","https://openalex.org/W578137943","https://openalex.org/W610950783","https://openalex.org/W1546467439","https://openalex.org/W1569814508","https://openalex.org/W1963946970","https://openalex.org/W1969010881","https://openalex.org/W1969604108","https://openalex.org/W1978082296","https://openalex.org/W1981498033","https://openalex.org/W1981624793","https://openalex.org/W1984817555","https://openalex.org/W1986671365","https://openalex.org/W1992546678","https://openalex.org/W1995027955","https://openalex.org/W1998107737","https://openalex.org/W1999005083","https://openalex.org/W1999479012","https://openalex.org/W2000405181","https://openalex.org/W2000716892","https://openalex.org/W2001016106","https://openalex.org/W2001607617","https://openalex.org/W2008669501","https://openalex.org/W2008935624","https://openalex.org/W2011447313","https://openalex.org/W2013030049","https://openalex.org/W2018340291","https://openalex.org/W2019838556","https://openalex.org/W2023526347","https://openalex.org/W2023684075","https://openalex.org/W2024541964","https://openalex.org/W2024570634","https://openalex.org/W2025207969","https://openalex.org/W2030071345","https://openalex.org/W2035789001","https://openalex.org/W2039466116","https://openalex.org/W2039545730","https://openalex.org/W2042769947","https://openalex.org/W2043714200","https://openalex.org/W2047112187","https://openalex.org/W2049240888","https://openalex.org/W2054082457","https://openalex.org/W2055456785","https://openalex.org/W2057825791","https://openalex.org/W2062703592","https://openalex.org/W2066707897","https://openalex.org/W2071180837","https://openalex.org/W2080333909","https://openalex.org/W2084896972","https://openalex.org/W2086783253","https://openalex.org/W2088107983","https://openalex.org/W2094401958","https://openalex.org/W2116716969","https://openalex.org/W2132177435","https://openalex.org/W2149715611","https://openalex.org/W2161088913","https://openalex.org/W2166295771","https://openalex.org/W2320272839","https://openalex.org/W2320972681","https://openalex.org/W2321748471","https://openalex.org/W2498117028","https://openalex.org/W2591439059","https://openalex.org/W2770469415","https://openalex.org/W2950780616","https://openalex.org/W4229709053","https://openalex.org/W4238642012","https://openalex.org/W4242320431","https://openalex.org/W4244661828","https://openalex.org/W4248497761"],"related_works":["https://openalex.org/W2086783253","https://openalex.org/W128789246","https://openalex.org/W1987013363","https://openalex.org/W1968761137","https://openalex.org/W2038820724","https://openalex.org/W2090575898","https://openalex.org/W2000079235","https://openalex.org/W2776970508","https://openalex.org/W2070374112","https://openalex.org/W2012219248"],"abstract_inverted_index":{"A":[0],"simple":[1,139],"model":[2,136,154],"that":[3,25,63,83,96,190],"has":[4,196],"been":[5],"derived":[6,76],"from":[7,77],"molecular-level":[8],"considerations":[9],"(":[10],"J.":[11],"Phys.":[12],"Chem.":[13],"B":[14],"1998,":[15],"102,":[16],"5715)":[17],"is":[18,23,125,147,207],"revisited":[19],"and":[20,30,52,57,102,161,165,195,205],"extended.":[21],"It":[22],"shown":[24],"it":[26],"gives":[27],"a":[28,34,53,126,138],"unified":[29],"adequate":[31],"description":[32],"of":[33,36,46,55,87,119,141,155,172,185,202],"variety":[35],"properties":[37],"related":[38,179],"to":[39,131,180],"intermolecular":[40],"interactions,":[41],"including":[42],"boiling":[43],"point,":[44],"enthalpy":[45],"vaporization,":[47],"vapor":[48],"pressure,":[49],"surface":[50,169,188],"tension,":[51],"number":[54],"partition":[56,160],"solubility":[58,162],"data":[59,158],"for":[60,117],"organic":[61,92],"liquids":[62,93],"do":[64],"not":[65],"contain":[66],"associative":[67],"or":[68],"strongly":[69],"polar":[70],"substituents.":[71],"All":[72],"corresponding":[73],"equations":[74],"were":[75],"the":[78,85,88,91,107,120,135,142,150,167,177,200],"same":[79],"free":[80,183],"energy":[81],"expression":[82],"forms":[84],"basis":[86],"model.":[89],"For":[90],"considered":[94],"here":[95,111],"include":[97],"haloalkanes,":[98],"aromatics,":[99],"haloaromatics,":[100],"esters,":[101],"ketones,":[103],"molecular":[104,113],"size":[105],"as":[106],"sole":[108],"descriptor":[109],"(characterized":[110],"by":[112,137,193],"volume)":[114],"can":[115],"account":[116],"80\u221290%":[118],"variance.":[121],"Furthermore,":[122],"water,":[123,164],"which":[124],"highly":[127],"abnormal":[128],"liquid,":[129],"seems":[130],"be":[132],"integrable":[133],"within":[134],"modification":[140,146],"interaction-related":[143],"constant.":[144],"This":[145],"consistent":[148],"with":[149,157,166],"modified":[151],"hydration-shell":[152],"hydrogen-bond":[153],"Muller,":[156],"on":[159],"in":[163,199],"large":[168],"tension":[170],"value":[171],"water.":[173],"Within":[174],"this":[175],"approach,":[176],"controversy":[178],"different":[181],"macroscopic/microscopic":[182],"energies":[184],"interactions":[186],"per":[187],"area":[189],"was":[191],"raised":[192],"Tanford":[194],"recently":[197],"resurfaced":[198],"work":[201],"Honig,":[203],"Sharp,":[204],"co-workers":[206],"also":[208],"avoided.":[209]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-09-22T06:50:58.402377","created_date":"2016-06-24T00:00:00"}