{"id":"https://openalex.org/W2094156385","doi":"https://doi.org/10.1021/ci990011f","title":"Molecular Distance\u2212Edge Vector (\u03bc):\u2009 An Extension from Alkanes to Alcohols","display_name":"Molecular Distance\u2212Edge Vector (\u03bc):\u2009 An Extension from Alkanes to Alcohols","publication_year":1999,"publication_date":"1999-10-01","ids":{"openalex":"https://openalex.org/W2094156385","doi":"https://doi.org/10.1021/ci990011f","mag":"2094156385"},"language":"en","primary_location":{"id":"doi:10.1021/ci990011f","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci990011f","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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 Chemical Information and Computer Sciences","raw_type":"journal-article"},"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/A5052846612","display_name":"Shu\u2010Shen Liu","orcid":"https://orcid.org/0000-0002-2160-9750"},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Shushen Liu","raw_affiliation_strings":["College of Bioengineering and College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, Department of Applied Chemistry, Guilin Institute of Technology, 541004, P R China, College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, and Department of Chemistry, Xiangtan Teacher's College, Xiangtan, 411100, P R China"],"affiliations":[{"raw_affiliation_string":"College of Bioengineering and College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, Department of Applied Chemistry, Guilin Institute of Technology, 541004, P R China, College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, and Department of Chemistry, Xiangtan Teacher's College, Xiangtan, 411100, P R China","institution_ids":["https://openalex.org/I158842170"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100663860","display_name":"Hailing Liu","orcid":"https://orcid.org/0000-0001-8180-784X"},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hailing Liu","raw_affiliation_strings":["College of Bioengineering and College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, Department of Applied Chemistry, Guilin Institute of Technology, 541004, P R China, College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, and Department of Chemistry, Xiangtan Teacher's College, Xiangtan, 411100, P R China"],"affiliations":[{"raw_affiliation_string":"College of Bioengineering and College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, Department of Applied Chemistry, Guilin Institute of Technology, 541004, P R China, College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, and Department of Chemistry, Xiangtan Teacher's College, Xiangtan, 411100, P R China","institution_ids":["https://openalex.org/I158842170"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014352292","display_name":"Zhining Xia","orcid":"https://orcid.org/0000-0002-3519-3995"},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhining Xia","raw_affiliation_strings":["College of Bioengineering and College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, Department of Applied Chemistry, Guilin Institute of Technology, 541004, P R China, College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, and Department of Chemistry, Xiangtan Teacher's College, Xiangtan, 411100, P R China"],"affiliations":[{"raw_affiliation_string":"College of Bioengineering and College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, Department of Applied Chemistry, Guilin Institute of Technology, 541004, P R China, College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, and Department of Chemistry, Xiangtan Teacher's College, Xiangtan, 411100, P R China","institution_ids":["https://openalex.org/I158842170"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5098634651","display_name":"and ChenzhongCao","orcid":null},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"ChenzhongCao, and","raw_affiliation_strings":["College of Bioengineering and College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, Department of Applied Chemistry, Guilin Institute of Technology, 541004, P R China, College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, and Department of Chemistry, Xiangtan Teacher's College, Xiangtan, 411100, P R China"],"affiliations":[{"raw_affiliation_string":"College of Bioengineering and College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, Department of Applied Chemistry, Guilin Institute of Technology, 541004, P R China, College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, and Department of Chemistry, Xiangtan Teacher's College, Xiangtan, 411100, P R China","institution_ids":["https://openalex.org/I158842170"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100737128","display_name":"Zhiliang Li","orcid":"https://orcid.org/0000-0002-5451-2146"},"institutions":[{"id":"https://openalex.org/I158842170","display_name":"Chongqing University","ror":"https://ror.org/023rhb549","country_code":"CN","type":"education","lineage":["https://openalex.org/I158842170"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhiliang Li","raw_affiliation_strings":["College of Bioengineering and College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, Department of Applied Chemistry, Guilin Institute of Technology, 541004, P R China, College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, and Department of Chemistry, Xiangtan Teacher's College, Xiangtan, 411100, P R China"],"affiliations":[{"raw_affiliation_string":"College of Bioengineering and College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, Department of Applied Chemistry, Guilin Institute of Technology, 541004, P R China, College of Environmental and Chemical Engineering, Chongqing University, Chongqing, 400044, P R China, and Department of Chemistry, Xiangtan Teacher's College, Xiangtan, 411100, P R China","institution_ids":["https://openalex.org/I158842170"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5052846612"],"corresponding_institution_ids":["https://openalex.org/I158842170"],"apc_list":null,"apc_paid":null,"fwci":3.2955,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.92322047,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"39","issue":"6","first_page":"951","last_page":"957"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13013","display_name":"Free Radicals and Antioxidants","score":0.9976000189781189,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9907000064849854,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/electronegativity","display_name":"Electronegativity","score":0.7990105152130127},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.7368254065513611},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.620816707611084},{"id":"https://openalex.org/keywords/boiling-point","display_name":"Boiling point","score":0.5978023409843445},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5207828879356384},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.5039176344871521},{"id":"https://openalex.org/keywords/bond-length","display_name":"Bond length","score":0.4574320912361145},{"id":"https://openalex.org/keywords/carbon-fibers","display_name":"Carbon fibers","score":0.43690240383148193},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.35509607195854187},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3288724720478058},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2504345178604126},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.2496429681777954},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.2308427095413208},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.0928356945514679}],"concepts":[{"id":"https://openalex.org/C177293861","wikidata":"https://www.wikidata.org/wiki/Q78974","display_name":"Electronegativity","level":2,"score":0.7990105152130127},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7368254065513611},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.620816707611084},{"id":"https://openalex.org/C188596812","wikidata":"https://www.wikidata.org/wiki/Q1003183","display_name":"Boiling point","level":2,"score":0.5978023409843445},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5207828879356384},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.5039176344871521},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.4574320912361145},{"id":"https://openalex.org/C140205800","wikidata":"https://www.wikidata.org/wiki/Q5860","display_name":"Carbon fibers","level":3,"score":0.43690240383148193},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.35509607195854187},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3288724720478058},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2504345178604126},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2496429681777954},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2308427095413208},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0928356945514679},{"id":"https://openalex.org/C104779481","wikidata":"https://www.wikidata.org/wiki/Q50707","display_name":"Composite number","level":2,"score":0.0},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci990011f","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci990011f","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"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 Chemical Information and Computer Sciences","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5899999737739563,"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":6,"referenced_works":["https://openalex.org/W1966460552","https://openalex.org/W2000628228","https://openalex.org/W2021229217","https://openalex.org/W2035828432","https://openalex.org/W2118237959","https://openalex.org/W2409065277"],"related_works":["https://openalex.org/W3089936095","https://openalex.org/W103543964","https://openalex.org/W2040906673","https://openalex.org/W2000344554","https://openalex.org/W1994056495","https://openalex.org/W1999138698","https://openalex.org/W1535748388","https://openalex.org/W2391192061","https://openalex.org/W1984433366","https://openalex.org/W2074507056"],"abstract_inverted_index":{"The":[0,33,109,146,235],"oxygen":[1,38,56],"atom":[2,20,57],"in":[3,21,239],"the":[4,48,59,70,76,83,90,98,123,151,179,183,188,207,217,224,240],"hydroxyl":[5],"group":[6],"OH":[7],"of":[8,27,35,37,42,54,61,72,82,97,126,129,158],"an":[9,202,212],"alcohol":[10],"molecule":[11],"is":[12,45,87,161,221],"considered":[13],"a":[14,18,55,66],"pseudo-carbon":[15],"atom,":[16],"like":[17],"carbon":[19,43,67],"alkanes,":[22],"for":[23,65,75,107,116],"our":[24],"present":[25],"case":[26],"extension":[28],"from":[29,196],"alkanes":[30,117],"to":[31,40,105,121],"alcohols.":[32],"ratio":[34],"electronegativity":[36],"(ENO)":[39],"that":[41,81],"(ENC)":[44],"defined":[46],"as":[47,89],"relative":[49,91],"electronegativity,":[50],"REN":[51,62],"=":[52,95,168,175,228,232],"ENO/ENC,":[53],"under":[58],"condition":[60],"being":[63,103,166,173,226,258,262],"1":[64,106],"atom;":[68],"similarly,":[69],"value":[71],"bond":[73,77,84,92,99],"length":[74],"C\u2212O":[78,100],"(BLO)":[79],"over":[80],"C\u2212C":[85],"(BLC)":[86],"regarded":[88],"length,":[93],"RBL":[94,102],"BLO/BLC,":[96],"with":[101,163,223,256],"equal":[104],"C\u2212C.":[108],"molecular":[110,124],"distance\u2212edge":[111],"vector,":[112],"i.e.,":[113],"vector":[114,154],"\u03bc,":[115],"can":[118,137,244],"be":[119,138,245],"extended":[120],"describe":[122],"structure":[125],"alcohols":[127,160,199],"instead":[128],"alkanes.":[130],"A":[131],"quantitative":[132],"structure\u2212property":[133],"relationship":[134],"(QSPR)":[135],"equation":[136],"modeled":[139],"by":[140,182,247],"using":[141],"multiple":[142],"linear":[143],"regression":[144],"(MLR).":[145],"first":[147],"model,":[148,219],"M1,":[149],"between":[150,178],"modified":[152],"\u03bc":[153],"and":[155,170,187,206,216,230,250,260],"boiling":[156,190,237],"points":[157,238],"106":[159,198],"created":[162],"correlation":[164],"coefficient":[165],"R":[167,227,257],"0.9951":[169],"root-mean-square":[171],"error":[172],"rms":[174,231,261],"3.222":[176],"\u00b0C":[177],"values":[180],"estimated":[181],"above":[184],"QSPR":[185],"model":[186,248],"experimental":[189],"points.":[191],"With":[192],"30":[193,236],"compounds":[194],"drawn":[195],"all":[197],"we":[200],"construct":[201,211],"external":[203,241],"prediction":[204,252],"set,":[205,215],"remaining":[208],"76":[209],"ones":[210],"internal":[213],"calibration":[214],"second":[218],"M2,":[220,249],"developed":[222],"statistics":[225],"0.9946":[229],"3.480":[233],"\u00b0C.":[234,264],"testing":[242],"set":[243],"predicted":[246],"good":[251],"results":[253],"are":[254],"obtained":[255],"0.9964":[259],"2.586":[263]},"counts_by_year":[{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":3},{"year":2012,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}