Mixture Descriptors toward the Development of Quantitative Structure–Property Relationship Models for the Flash Points of Organic Mixtures
Quantitative structure–property relationships (QSPRs) are increasingly used for the prediction of physicochemical properties of pure compounds, but only a few have been developed to predict the properties of mixtures. In this work, a series of existing and new formulas were proposed to derive mixtur...
Saved in:
| Published in | Industrial & engineering chemistry research Vol. 54; no. 25; pp. 6596 - 6604 |
|---|---|
| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
American Chemical Society
01.07.2015
|
| Subjects | |
| Online Access | Get full text |
Cover
Loading…
| Abstract | Quantitative structure–property relationships (QSPRs) are increasingly used for the prediction of physicochemical properties of pure compounds, but only a few have been developed to predict the properties of mixtures. In this work, a series of existing and new formulas were proposed to derive mixture descriptors for the development of QSPR models for mixtures. These mixture descriptors were used to model the flash points of a series of 435 organic mixture compositions. Multilinear models were obtained using 12 different mathematical formulas, taking into account the linear or nonlinear dependence of the flash point on the concentration of each compound. The best model, issued from the newly proposed (x 1 d 1 + x 2 d 2)2 formula, was a four-parameter model presenting good prediction capabilities (with a mean absolute error in prediction of 10.3 °C) compared with existing predictive methods for both mixtures and pure compounds. |
|---|---|
| AbstractList | Quantitative structure–property relationships (QSPRs) are increasingly used for the prediction of physicochemical properties of pure compounds, but only a few have been developed to predict the properties of mixtures. In this work, a series of existing and new formulas were proposed to derive mixture descriptors for the development of QSPR models for mixtures. These mixture descriptors were used to model the flash points of a series of 435 organic mixture compositions. Multilinear models were obtained using 12 different mathematical formulas, taking into account the linear or nonlinear dependence of the flash point on the concentration of each compound. The best model, issued from the newly proposed (x 1 d 1 + x 2 d 2)2 formula, was a four-parameter model presenting good prediction capabilities (with a mean absolute error in prediction of 10.3 °C) compared with existing predictive methods for both mixtures and pure compounds. Quantitative structure-property relationships (QSPRs) are increasingly used for the prediction of physicochemical properties of pure compounds, but only a few have been developed to predict the properties of mixtures. In this work, a series of existing and new formulas were proposed to derive mixture descriptors for the development of QSPR models for mixtures. These mixture descriptors were used tomodel the flash points of a series of 435 organic mixture compositions. Multilinear models were obtained using 12 different mathematical formulas,taking into account the linear or nonlinear dependence of the flashpoint on the concentration of each compound. The best model, issued from the newly proposed (x1d1+ x2d2)2 formula, was a four-parameter model presenting good prediction capabilities (with a mean absolute error in prediction of 10.3 °C) compared with existing predictive methods for both mixtures and pure compounds. |
| Author | Rotureau, Patricia Gaudin, Théophile Fayet, Guillaume |
| AuthorAffiliation | INERIS |
| AuthorAffiliation_xml | – name: INERIS |
| Author_xml | – sequence: 1 givenname: Théophile surname: Gaudin fullname: Gaudin, Théophile – sequence: 2 givenname: Patricia surname: Rotureau fullname: Rotureau, Patricia – sequence: 3 givenname: Guillaume surname: Fayet fullname: Fayet, Guillaume email: guillaume.fayet@ineris.fr |
| BackLink | https://ineris.hal.science/ineris-01862521$$DView record in HAL |
| BookMark | eNp1kMFOGzEQhq0qlRood45-ADaMd-3s-ohC0yAFQaE9W7Neb2O0sVe2E8qNB-DWN-yTsAtRe-pppPn_-WfmOyIT550h5JTBjEHOzlHHmTU6zEQNjIvyA5kykUMmgIsJmUJVVZmoKvGJHMX4AABCcD4lL9f2V9oFQy9N1MH2yYdIk3_E0NC0Gdt70_l-a1yivqXfduiSTZjs3tD7FHZ6HP7z_Ps2-N6E9ETvTDeo3sWN7em1b0wXaevDW9iyw7iht966FMe0m_ATndX0cEP8TD622EVzcqjH5Mfyy_fFKlvffL1aXKwz5PM8ZfNGYwFClhJqzoTMc61FXeSIKBlwLaEosCy0rAe5lMgN1E1dtAXnZSMlFsfk7D13g53qg91ieFIerVpdrJV1JtiogFXzXORszwY7vNt18DEG0_6dYaBG-GqAr0b46gD_34ZRefC74IZ__m9_BTVDjl8 |
| CitedBy_id | crossref_primary_10_1016_j_envpol_2019_04_009 crossref_primary_10_1016_j_fluid_2023_113916 crossref_primary_10_1038_s41598_024_63708_2 crossref_primary_10_1080_1062936X_2023_2253150 crossref_primary_10_1016_j_chemosphere_2018_01_142 crossref_primary_10_1016_j_heliyon_2024_e28713 crossref_primary_10_1021_envhealth_4c00001 crossref_primary_10_1080_1062936X_2021_1905711 crossref_primary_10_1016_j_psep_2017_07_020 crossref_primary_10_1016_j_psep_2019_06_027 crossref_primary_10_1021_acsomega_0c02599 crossref_primary_10_1016_j_watres_2023_119981 crossref_primary_10_1016_j_fluid_2018_07_005 crossref_primary_10_1016_j_fuel_2021_121723 crossref_primary_10_1016_j_psep_2020_02_002 crossref_primary_10_1016_j_chemolab_2016_04_007 crossref_primary_10_1002_etc_4995 crossref_primary_10_1021_acsomega_1c00846 crossref_primary_10_3390_toxics11070605 crossref_primary_10_1021_acs_energyfuels_1c03334 crossref_primary_10_1039_D0NJ00121J crossref_primary_10_1007_s10311_020_01107_5 crossref_primary_10_1021_acs_molpharmaceut_4c00086 crossref_primary_10_1039_D3EM00445G crossref_primary_10_1016_j_bioorg_2020_104565 crossref_primary_10_1002_minf_202000190 crossref_primary_10_1016_j_fuel_2020_119389 crossref_primary_10_1016_j_impact_2022_100383 crossref_primary_10_1021_acs_chas_3c00089 crossref_primary_10_1007_s10973_019_08774_9 crossref_primary_10_1016_j_cotox_2022_01_004 crossref_primary_10_1016_j_fluid_2016_01_002 crossref_primary_10_1021_acs_chemrev_5b00215 crossref_primary_10_3390_molecules24040748 crossref_primary_10_1016_j_envpol_2020_115885 crossref_primary_10_1002_minf_201800122 crossref_primary_10_1007_s11696_019_00903_w crossref_primary_10_1007_s40726_022_00219_6 crossref_primary_10_1080_17435390_2022_2123750 crossref_primary_10_3390_polym15214216 crossref_primary_10_1016_j_psep_2021_08_013 crossref_primary_10_1021_acs_energyfuels_0c03081 crossref_primary_10_1016_j_cjche_2018_08_015 crossref_primary_10_5917_jagh_65_53 crossref_primary_10_1021_acs_jcim_3c01633 crossref_primary_10_3390_molecules27196389 crossref_primary_10_1016_j_cherd_2016_10_040 crossref_primary_10_1016_j_jmgm_2020_107751 crossref_primary_10_1016_j_tca_2018_11_012 crossref_primary_10_1016_j_ssci_2020_104680 crossref_primary_10_3390_nano11010124 crossref_primary_10_1016_j_jhazmat_2023_132358 crossref_primary_10_1002_bbb_1723 crossref_primary_10_3390_ijms20092084 |
| Cites_doi | 10.1002/qsar.200860022 10.1021/ie2018614 10.1021/jz4019207 10.1021/je900287r 10.1002/minf.201000027 10.1021/i100006a016 10.1021/cr950202r 10.1021/je60055a040 10.1016/j.cherd.2009.07.002 10.1002/(SICI)1099-1018(199711/12)21:6<277::AID-FAM617>3.0.CO;2-3 10.1021/ef402508s 10.1002/prs.10401 10.1016/S1093-3263(01)00098-5 10.1002/minf.201100129 10.1016/j.firesaf.2015.04.006 10.1016/S1461-5347(99)00214-X 10.1016/j.jhazmat.2009.06.088 10.1002/qsar.200610088 10.1021/cr990029p 10.1063/1.464913 10.1021/ie1021283 10.1016/j.fluid.2011.12.014 10.1021/ci010043e 10.1002/prs.11499 10.1002/prs.10379 10.1016/j.jhazmat.2010.03.060 10.1016/0378-4274(95)03374-T 10.1021/ba-1973-0124.ch005 10.1016/S1461-5347(99)00215-1 10.1021/ef200795j 10.1021/ef4005362 10.1016/j.jhazmat.2011.02.014 10.1016/j.jhazmat.2007.08.036 10.1016/j.jhazmat.2007.09.078 10.1016/j.fluid.2010.10.007 10.1016/j.jhazmat.2006.06.050 10.1021/ie100833m 10.1021/je100163q 10.1021/cr900238d 10.1021/ci050559o 10.1021/je1003143 10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO;2-A 10.1002/prep.200800029 10.1021/cr200066h 10.1002/minf.201200006 10.1002/9783527613106 10.1002/prs.10004 10.1002/minf.201000061 10.1021/ct700248k 10.1016/j.jhazmat.2014.05.009 10.1021/ie102246v 10.1080/1062936X.2013.773372 10.1021/jp012602q 10.1021/jp104287p 10.1007/s11814-010-0478-y 10.1007/s00894-010-0908-0 10.1021/ie202550v 10.1063/1.1835321 10.1016/j.cplett.2008.11.033 |
| ContentType | Journal Article |
| Copyright | Copyright © American Chemical Society Distributed under a Creative Commons Attribution 4.0 International License |
| Copyright_xml | – notice: Copyright © American Chemical Society – notice: Distributed under a Creative Commons Attribution 4.0 International License |
| DBID | AAYXX CITATION 1XC VOOES |
| DOI | 10.1021/acs.iecr.5b01457 |
| DatabaseName | CrossRef Hyper Article en Ligne (HAL) Hyper Article en Ligne (HAL) (Open Access) |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Engineering Environmental Sciences |
| EISSN | 1520-5045 |
| EndPage | 6604 |
| ExternalDocumentID | oai_HAL_ineris_01862521v1 10_1021_acs_iecr_5b01457 c090112591 |
| GroupedDBID | 02 08R 1WB 4.4 53G 55A 5GY 5VS 6XO 7~N AABXI ABDEX ABFLS ABMVS ABPTK ABUCX ACJ ACS AEESW AENEX AFEFF AGXLV ALMA_UNASSIGNED_HOLDINGS ANTXH AQSVZ BAANH CS3 DU5 EBS ED ED~ EJD F5P GNL H~9 IH9 IHE JG JG~ LG6 P2P RNS ROL TAE TN5 UI2 UNC VF5 VG9 W1F WH7 X YXE ZY4 -~X .DC .K2 6TJ AAYXX ABQRX ACGFO ADHLV AHGAQ CITATION CUPRZ GGK ~02 1XC ABHMW ABTAH VOOES XOL |
| ID | FETCH-LOGICAL-a462t-6dca3059790b415922cc5b32aaa9104c9033a73c9bb4179a4e0bdb3f3447d99a3 |
| IEDL.DBID | ACS |
| ISSN | 0888-5885 |
| IngestDate | Tue Oct 15 15:57:11 EDT 2024 Fri Aug 23 02:40:05 EDT 2024 Thu Aug 27 13:42:46 EDT 2020 |
| IsDoiOpenAccess | true |
| IsOpenAccess | true |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 25 |
| Language | English |
| License | Distributed under a Creative Commons Attribution 4.0 International License: http://creativecommons.org/licenses/by/4.0 |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-a462t-6dca3059790b415922cc5b32aaa9104c9033a73c9bb4179a4e0bdb3f3447d99a3 |
| ORCID | 0000-0003-3238-3109 |
| OpenAccessLink | https://ineris.hal.science/ineris-01862521 |
| PageCount | 9 |
| ParticipantIDs | hal_primary_oai_HAL_ineris_01862521v1 crossref_primary_10_1021_acs_iecr_5b01457 acs_journals_10_1021_acs_iecr_5b01457 |
| ProviderPackageCode | JG~ 55A AABXI GNL VF5 7~N ACJ AGXLV VG9 W1F ANTXH ACS AEESW AFEFF ABMVS ABUCX IH9 1WB BAANH AQSVZ ED~ UI2 |
| PublicationCentury | 2000 |
| PublicationDate | 2015-07-01 |
| PublicationDateYYYYMMDD | 2015-07-01 |
| PublicationDate_xml | – month: 07 year: 2015 text: 2015-07-01 day: 01 |
| PublicationDecade | 2010 |
| PublicationTitle | Industrial & engineering chemistry research |
| PublicationTitleAlternate | Ind. Eng. Chem. Res |
| PublicationYear | 2015 |
| Publisher | American Chemical Society |
| Publisher_xml | – name: American Chemical Society |
| References | Fayet G. (ref74/cit74) 2009; 171 Benigni R. (ref3/cit3) 2007 Grover M. (ref5/cit5) 2000; 3 Wu D. T. (ref47/cit47) 1978; 38 Karelson M. (ref70/cit70) 2000 Hristova M. (ref63/cit63) 2013; 11 Affens W. A. (ref43/cit43) 1972; 17 Dearden J. C. (ref8/cit8) 2013; 24 Gharagheizi F. (ref81/cit81) 2011; 50 Oprisiu I. (ref25/cit25) 2012; 31 ref31/cit31 Khajeh A. (ref41/cit41) 2010; 179 Tropsha A. (ref77/cit77) 2010; 29 Rowley J. R. (ref39/cit39) 2010; 29 Moghaddam A. Z. (ref60/cit60) 2012; 316 Randić M. (ref82/cit82) 2001; 20 Fayet G. (ref73/cit73) 2009; 467 Fayet G. (ref12/cit12) 2011; 17 Gmehling J. (ref46/cit46) 1982; 21 Liaw H.-J. (ref48/cit48) 2008; 153 Liaw H.-J. (ref56/cit56) 2010; 55 Solov’ev V. P. (ref28/cit28) 2011; 50 Gharagheizi F. (ref10/cit10) 2011; 189 Di Tommaso S. (ref68/cit68) 2014; 28 Muratov E. N. (ref20/cit20) 2012; 31 Saldana D. A. (ref51/cit51) 2013; 27 Kay W. B. (ref75/cit75) 1936; 28 Oprisiu I. (ref29/cit29) 2013; 5 Todeschini R. (ref2/cit2) 2000 Katritzky A. R. (ref7/cit7) 2010; 110 Vidal M. (ref33/cit33) 2004; 23 Liaw H.-J. (ref50/cit50) 2007; 140 Fayet G. (ref19/cit19) 2012; 31 Babrauskas V. (ref30/cit30) 2003 Fayet G. (ref40/cit40) 2013; 31 ref64/cit64 Becke A. D. (ref65/cit65) 1993; 98 ref54/cit54 Donaldson A. B. (ref61/cit61) 1994; 7 Fayet G. (ref18/cit18) 2010; 29 Grover M. (ref6/cit6) 2000; 3 Keshavarz M. H. (ref16/cit16) 2008; 153 Ajmani S. (ref22/cit22) 2010; 29 Tirado-Rives J. (ref66/cit66) 2008; 4 ref79/cit79 Crounse J. D. (ref67/cit67) 2013; 4 Lyman W. J. (ref24/cit24) 1990 Rice B. M. (ref15/cit15) 2002; 106 Le T. (ref9/cit9) 2012; 112 Liaw H.-J. (ref49/cit49) 2011; 300 Liaw H.-J. (ref55/cit55) 2010; 55 Liu X. (ref34/cit34) 2010; 55 Karelson M. (ref1/cit1) 1996; 96 Bénazet S. (ref17/cit17) 2009; 34 Noorollahy M. (ref58/cit58) 2010; 88 Bradbury S. P. (ref4/cit4) 1995; 79 Hristova M. (ref62/cit62) 2013; 11 Saldana D. A. (ref38/cit38) 2011; 25 Mitu M. (ref57/cit57) 2006; 57 Wickey R. O. (ref42/cit42) 1963; 42 ref69/cit69 Chermette H. (ref72/cit72) 1999; 20 Oliferenko A. A. (ref27/cit27) 2012; 51 Lu Y. (ref13/cit13) 2011; 50 Catoire L. (ref36/cit36) 2004; 33 Jover J. (ref76/cit76) 2007; 26 Thorne P. F. (ref45/cit45) 1975; 1022 Ha D.-M. (ref59/cit59) 2011; 28 Katritzky A. R. (ref11/cit11) 2001; 41 Ajmani S. (ref21/cit21) 2006; 46 Geerlings P. (ref71/cit71) 2003; 103 Carroll F. A. (ref37/cit37) 2011; 50 Katritzky A. R. (ref26/cit26) 2011; 115 Gaudin T. (ref52/cit52) 2015; 74 Ajmani S. (ref23/cit23) 2008; 27 Prana V. (ref14/cit14) 2014; 276 Hshieh F.-Y. (ref35/cit35) 1997; 21 Walsham J. G. (ref44/cit44) 1973 |
| References_xml | – volume: 27 start-page: 1346 year: 2008 ident: ref23/cit23 publication-title: QSAR Comb. Sci. doi: 10.1002/qsar.200860022 contributor: fullname: Ajmani S. – volume: 50 start-page: 14162 year: 2011 ident: ref28/cit28 publication-title: Ind. Eng. Chem. Res. doi: 10.1021/ie2018614 contributor: fullname: Solov’ev V. P. – volume: 42 start-page: 157 year: 1963 ident: ref42/cit42 publication-title: Pet. Refin. contributor: fullname: Wickey R. O. – volume: 4 start-page: 3513 year: 2013 ident: ref67/cit67 publication-title: J. Phys. Chem. Lett. doi: 10.1021/jz4019207 contributor: fullname: Crounse J. D. – volume: 55 start-page: 134 year: 2010 ident: ref56/cit56 publication-title: J. Chem. Eng. Data doi: 10.1021/je900287r contributor: fullname: Liaw H.-J. – ident: ref31/cit31 – volume: 38 start-page: 61 year: 1978 ident: ref47/cit47 publication-title: Org. Coat. Plast. Chem. contributor: fullname: Wu D. T. – volume: 11 start-page: 388 year: 2013 ident: ref63/cit63 publication-title: Cent. Eur. J. Chem. contributor: fullname: Hristova M. – volume: 29 start-page: 645 year: 2010 ident: ref22/cit22 publication-title: Mol. Inf. doi: 10.1002/minf.201000027 contributor: fullname: Ajmani S. – volume: 21 start-page: 186 year: 1982 ident: ref46/cit46 publication-title: Ind. Eng. Chem. Fundam. doi: 10.1021/i100006a016 contributor: fullname: Gmehling J. – volume: 96 start-page: 1027 year: 1996 ident: ref1/cit1 publication-title: Chem. Rev. doi: 10.1021/cr950202r contributor: fullname: Karelson M. – ident: ref69/cit69 – volume: 17 start-page: 482 year: 1972 ident: ref43/cit43 publication-title: J. Chem. Eng. Data doi: 10.1021/je60055a040 contributor: fullname: Affens W. A. – volume: 88 start-page: 81 year: 2010 ident: ref58/cit58 publication-title: Chem. Eng. Res. Des. doi: 10.1016/j.cherd.2009.07.002 contributor: fullname: Noorollahy M. – volume: 21 start-page: 277 year: 1997 ident: ref35/cit35 publication-title: Fire Mater. doi: 10.1002/(SICI)1099-1018(199711/12)21:6<277::AID-FAM617>3.0.CO;2-3 contributor: fullname: Hshieh F.-Y. – volume: 28 start-page: 2821 year: 2014 ident: ref68/cit68 publication-title: Energy Fuels doi: 10.1021/ef402508s contributor: fullname: Di Tommaso S. – volume: 28 start-page: 1014 year: 1936 ident: ref75/cit75 publication-title: Ind. Eng. Chem. contributor: fullname: Kay W. B. – volume: 29 start-page: 353 year: 2010 ident: ref39/cit39 publication-title: Process Saf. Prog. doi: 10.1002/prs.10401 contributor: fullname: Rowley J. R. – volume: 20 start-page: 19 year: 2001 ident: ref82/cit82 publication-title: J. Mol. Graphics Modell. doi: 10.1016/S1093-3263(01)00098-5 contributor: fullname: Randić M. – volume: 31 start-page: 202 year: 2012 ident: ref20/cit20 publication-title: Mol. Inf. doi: 10.1002/minf.201100129 contributor: fullname: Muratov E. N. – volume: 74 start-page: 61 year: 2015 ident: ref52/cit52 publication-title: Fire Saf. J. doi: 10.1016/j.firesaf.2015.04.006 contributor: fullname: Gaudin T. – volume: 3 start-page: 28 year: 2000 ident: ref6/cit6 publication-title: Pharm. Sci. Technol. Today doi: 10.1016/S1461-5347(99)00214-X contributor: fullname: Grover M. – volume: 171 start-page: 845 year: 2009 ident: ref74/cit74 publication-title: J. Hazard. Mater. doi: 10.1016/j.jhazmat.2009.06.088 contributor: fullname: Fayet G. – ident: ref79/cit79 – volume: 26 start-page: 385 year: 2007 ident: ref76/cit76 publication-title: QSAR Comb. Sci. doi: 10.1002/qsar.200610088 contributor: fullname: Jover J. – volume: 103 start-page: 1793 year: 2003 ident: ref71/cit71 publication-title: Chem. Rev. doi: 10.1021/cr990029p contributor: fullname: Geerlings P. – volume: 98 start-page: 5648 year: 1993 ident: ref65/cit65 publication-title: J. Chem. Phys. doi: 10.1063/1.464913 contributor: fullname: Becke A. D. – ident: ref64/cit64 – volume: 50 start-page: 4796 year: 2011 ident: ref37/cit37 publication-title: Ind. Eng. Chem. Res. doi: 10.1021/ie1021283 contributor: fullname: Carroll F. A. – volume: 316 start-page: 117 year: 2012 ident: ref60/cit60 publication-title: Fluid Phase Equilib. doi: 10.1016/j.fluid.2011.12.014 contributor: fullname: Moghaddam A. Z. – volume: 41 start-page: 1521 year: 2001 ident: ref11/cit11 publication-title: J. Chem. Inf. Comput. Sci. doi: 10.1021/ci010043e contributor: fullname: Katritzky A. R. – volume: 31 start-page: 291 year: 2012 ident: ref19/cit19 publication-title: Process Saf. Prog. doi: 10.1002/prs.11499 contributor: fullname: Fayet G. – volume-title: Ignition Handbook year: 2003 ident: ref30/cit30 contributor: fullname: Babrauskas V. – volume: 29 start-page: 359 year: 2010 ident: ref18/cit18 publication-title: Process Saf. Prog. doi: 10.1002/prs.10379 contributor: fullname: Fayet G. – volume: 179 start-page: 715 year: 2010 ident: ref41/cit41 publication-title: J. Hazard. Mater. doi: 10.1016/j.jhazmat.2010.03.060 contributor: fullname: Khajeh A. – volume: 79 start-page: 229 year: 1995 ident: ref4/cit4 publication-title: Toxicol. Lett. doi: 10.1016/0378-4274(95)03374-T contributor: fullname: Bradbury S. P. – volume-title: Handbook of Chemical Property Estimation Methods year: 1990 ident: ref24/cit24 contributor: fullname: Lyman W. J. – start-page: 56 volume-title: In Solvents Theory and Practice year: 1973 ident: ref44/cit44 doi: 10.1021/ba-1973-0124.ch005 contributor: fullname: Walsham J. G. – volume-title: Collection and Evaluation of (Q)SAR Models for Mutagenicity and Carcinogenicity year: 2007 ident: ref3/cit3 contributor: fullname: Benigni R. – volume: 3 start-page: 50 year: 2000 ident: ref5/cit5 publication-title: Pharm. Sci. Technol. Today doi: 10.1016/S1461-5347(99)00215-1 contributor: fullname: Grover M. – ident: ref54/cit54 – volume: 25 start-page: 3900 year: 2011 ident: ref38/cit38 publication-title: Energy Fuels doi: 10.1021/ef200795j contributor: fullname: Saldana D. A. – volume: 27 start-page: 3811 year: 2013 ident: ref51/cit51 publication-title: Energy Fuels doi: 10.1021/ef4005362 contributor: fullname: Saldana D. A. – volume: 189 start-page: 211 year: 2011 ident: ref10/cit10 publication-title: J. Hazard. Mater. doi: 10.1016/j.jhazmat.2011.02.014 contributor: fullname: Gharagheizi F. – volume: 153 start-page: 201 year: 2008 ident: ref16/cit16 publication-title: J. Hazard. Mater. doi: 10.1016/j.jhazmat.2007.08.036 contributor: fullname: Keshavarz M. H. – volume: 57 start-page: 770 year: 2006 ident: ref57/cit57 publication-title: Rev. Chim. contributor: fullname: Mitu M. – volume: 153 start-page: 1165 year: 2008 ident: ref48/cit48 publication-title: J. Hazard. Mater. doi: 10.1016/j.jhazmat.2007.09.078 contributor: fullname: Liaw H.-J. – volume: 300 start-page: 70 year: 2011 ident: ref49/cit49 publication-title: Fluid Phase Equilib. doi: 10.1016/j.fluid.2010.10.007 contributor: fullname: Liaw H.-J. – volume: 140 start-page: 155 year: 2007 ident: ref50/cit50 publication-title: J. Hazard. Mater. doi: 10.1016/j.jhazmat.2006.06.050 contributor: fullname: Liaw H.-J. – volume: 50 start-page: 1515 year: 2011 ident: ref13/cit13 publication-title: Ind. Eng. Chem. Res. doi: 10.1021/ie100833m contributor: fullname: Lu Y. – volume: 55 start-page: 3451 year: 2010 ident: ref55/cit55 publication-title: J. Chem. Eng. Data doi: 10.1021/je100163q contributor: fullname: Liaw H.-J. – volume: 110 start-page: 5714 year: 2010 ident: ref7/cit7 publication-title: Chem. Rev. doi: 10.1021/cr900238d contributor: fullname: Katritzky A. R. – volume: 46 start-page: 2043 year: 2006 ident: ref21/cit21 publication-title: J. Chem. Inf. Model. doi: 10.1021/ci050559o contributor: fullname: Ajmani S. – volume: 55 start-page: 2943 year: 2010 ident: ref34/cit34 publication-title: J. Chem. Eng. Data doi: 10.1021/je1003143 contributor: fullname: Liu X. – volume: 20 start-page: 129 year: 1999 ident: ref72/cit72 publication-title: J. Comput. Chem. doi: 10.1002/(SICI)1096-987X(19990115)20:1<129::AID-JCC13>3.0.CO;2-A contributor: fullname: Chermette H. – volume: 34 start-page: 120 year: 2009 ident: ref17/cit17 publication-title: Propellants, Explos., Pyrotech. doi: 10.1002/prep.200800029 contributor: fullname: Bénazet S. – volume: 112 start-page: 2889 year: 2012 ident: ref9/cit9 publication-title: Chem. Rev. doi: 10.1021/cr200066h contributor: fullname: Le T. – volume: 1022 volume-title: Flash Points of Mixtures of Flammable and Non-Flammable Liquids year: 1975 ident: ref45/cit45 contributor: fullname: Thorne P. F. – volume: 31 start-page: 491 year: 2012 ident: ref25/cit25 publication-title: Mol. Inf. doi: 10.1002/minf.201200006 contributor: fullname: Oprisiu I. – volume-title: Handbook of Molecular Descriptors year: 2000 ident: ref2/cit2 doi: 10.1002/9783527613106 contributor: fullname: Todeschini R. – volume: 31 start-page: 925 year: 2013 ident: ref40/cit40 publication-title: Chem. Eng. Trans. contributor: fullname: Fayet G. – volume: 23 start-page: 47 year: 2004 ident: ref33/cit33 publication-title: Process Saf. Prog. doi: 10.1002/prs.10004 contributor: fullname: Vidal M. – volume: 29 start-page: 476 year: 2010 ident: ref77/cit77 publication-title: Mol. Inf. doi: 10.1002/minf.201000061 contributor: fullname: Tropsha A. – volume: 7 start-page: 27 year: 1994 ident: ref61/cit61 publication-title: Eng. J. Qatar Univ. contributor: fullname: Donaldson A. B. – volume-title: Molecular Descriptors in QSAR/QSPR year: 2000 ident: ref70/cit70 contributor: fullname: Karelson M. – volume: 4 start-page: 297 year: 2008 ident: ref66/cit66 publication-title: J. Chem. Theory Comput. doi: 10.1021/ct700248k contributor: fullname: Tirado-Rives J. – volume: 276 start-page: 216 year: 2014 ident: ref14/cit14 publication-title: J. Hazard. Mater. doi: 10.1016/j.jhazmat.2014.05.009 contributor: fullname: Prana V. – volume: 50 start-page: 5877 year: 2011 ident: ref81/cit81 publication-title: Ind. Eng. Chem. Res. doi: 10.1021/ie102246v contributor: fullname: Gharagheizi F. – volume: 5 start-page: 4 year: 2013 ident: ref29/cit29 publication-title: J. Chemom. contributor: fullname: Oprisiu I. – volume: 24 start-page: 545 year: 2013 ident: ref8/cit8 publication-title: SAR QSAR Environ. Res. doi: 10.1080/1062936X.2013.773372 contributor: fullname: Dearden J. C. – volume: 106 start-page: 1770 year: 2002 ident: ref15/cit15 publication-title: J. Phys. Chem. A doi: 10.1021/jp012602q contributor: fullname: Rice B. M. – volume: 115 start-page: 3475 year: 2011 ident: ref26/cit26 publication-title: J. Phys. Chem. A doi: 10.1021/jp104287p contributor: fullname: Katritzky A. R. – volume: 28 start-page: 1161 year: 2011 ident: ref59/cit59 publication-title: Korean J. Chem. Eng. doi: 10.1007/s11814-010-0478-y contributor: fullname: Ha D.-M. – volume: 17 start-page: 2443 year: 2011 ident: ref12/cit12 publication-title: J. Mol. Model. doi: 10.1007/s00894-010-0908-0 contributor: fullname: Fayet G. – volume: 51 start-page: 9123 year: 2012 ident: ref27/cit27 publication-title: Ind. Eng. Chem. Res. doi: 10.1021/ie202550v contributor: fullname: Oliferenko A. A. – volume: 11 start-page: 57 year: 2013 ident: ref62/cit62 publication-title: Cent. Eur. J. Chem. contributor: fullname: Hristova M. – volume: 33 start-page: 1083 year: 2004 ident: ref36/cit36 publication-title: J. Phys. Chem. Ref. Data doi: 10.1063/1.1835321 contributor: fullname: Catoire L. – volume: 467 start-page: 407 year: 2009 ident: ref73/cit73 publication-title: Chem. Phys. Lett. doi: 10.1016/j.cplett.2008.11.033 contributor: fullname: Fayet G. |
| SSID | ssj0005544 |
| Score | 2.4534826 |
| Snippet | Quantitative structure–property relationships (QSPRs) are increasingly used for the prediction of physicochemical properties of pure compounds, but only a few... Quantitative structure-property relationships (QSPRs) are increasingly used for the prediction of physicochemical properties of pure compounds, but only a few... |
| SourceID | hal crossref acs |
| SourceType | Open Access Repository Aggregation Database Publisher |
| StartPage | 6596 |
| SubjectTerms | Environmental Engineering Environmental Sciences |
| Title | Mixture Descriptors toward the Development of Quantitative Structure–Property Relationship Models for the Flash Points of Organic Mixtures |
| URI | http://dx.doi.org/10.1021/acs.iecr.5b01457 https://ineris.hal.science/ineris-01862521 |
| Volume | 54 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwjV07T8MwELagLDDwRrzlAQaGlCSOnXisKqoKUQQqSGyR7aRqBEornCJg4gew8Q_5JZydFMpDqGvk2JZ99n3nu_sOoQMQIqF4RBwW9UInCGjPiYhkTihSphRnCYlM7nDnnLWvg9MbevNFk_PTg-97x0LpegYQqk6lcYGFs2jOB7VoDK1Gs_sVzkFt4VY4NCaTKKKVS_KvHowiUvqbIprtj99RrV5pLZUFirSlIzThJLf1USHr6vk3WeMUU15GixW8xI1SHlbQTJqvooUJ0sE19NrJHo3bAIPJaa-Mwb3GhY2exYAG8UQYER708OVI5DYRDa5F3LVss_Dz-8vbhXnGvy-e8Gc8XT8bYlNb7U5jgMK2sxaA8z6-GGR5oU1vZeqnwtUc9Dq6bp1cNdtOVZPBEQHzC4clSsAVwUPuStD93PeVopL4QggAHoHiLiEiJIpLaWqbiSB1ZSJJzxALJpwLsoFq-SBPNxGW1IsUWFPcS2kgeMrdNAmlH4LosMQTbAsdwkLG1ZnSsXWX-15sPprVjavV3UJH442MhyVFxz9tD2GnP5sZbu124yw2eZaZjl0P7DvAMw_e9pRj76B5QFC0jN_dRTXYhXQPUEoh9614fgAK4eVt |
| link.rule.ids | 230,315,786,790,891,2782,27107,27955,27956,57091,57141 |
| linkProvider | American Chemical Society |
| linkToHtml | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwlV1PT9swFH-Ccth2APYHrcA2H8Zhh3RJHDvxEaFVHbSIra3UW2Q7qRqBUlSn0-DEB-DGN-ST8OymhU3TtF0t5-XJ79nvZ79_AB9RiaQWCfV4Mo69KGJjL6GKe7HMudaCZzSxucO9U94ZRscjNlqDYJkLg0wYpGScE_-xukDw2Y4ViKRaTFlPWLwOGyxGY2fR0FH_MaqDuf6tuHdsQlHCas_knyhYe6TNL_ZofbJ8TnXmpb0F31eMuaiS89a8Ui19_VvNxv_ifBs2a7BJDhfa8RLW8vIVvHhSgvA13PaKn9aJQPAC6g6Q6cyQysXSEsSG5ElQEZmOybe5LF1aGh6SpO9qz-LH9zd3Z_ZRf1ZdkVV03aS4JLbT2oUhCIwdsTZC9Qk5mxZlZSy1RSKoJjUP5g0M218GRx2v7tDgyYiHlcczLfHAELHwFSIBEYZaM0VDKSXCkEgLn1IZUy2Usp3OZJT7KlN0bMsMZkJIugONclrmb4EoFiQa71YiyFkkRS78PItVGKMi8SyQvAkHuJBpvcNM6pznYZDaQbu6ab26Tfi0lGd6uSjY8Ze5Byjw1TRbabtz2E1t1mVhUj_A2x6imx_B7j_--wM86wx63bT79fRkD54jtmKLyN59aKBE8neIXyr13mnsA_nY7dg |
| linkToPdf | http://utb.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwlV3NTtwwEB4BlapyKP0VtIX6UA49ZJvEsRMfV8Bq2wLailJxi2wn0UZF2RUOqOXEA_TGG_IknfFmF1pVVXu1nMnIM2N_9vwBvEEl0lZlPJBZlQZJIqog40YGqS6ltUoWPKPc4YNDOTxOPpyIkyUQ81wYZMIhJeed-GTV06LqKgxE72i8RjTVE4a8Yeky3BNplJA99neObiM7hO_hivZDSUWZ6LyTf6JAZ5J1v5xJy-P5k6o_YgZr8GXBnI8s-do7b03PXv5Wt_G_uX8EDzvQyfozLXkMS2XzBFbvlCJ8Cj8O6m_kTGB4EfUbyeTMsdbH1DLEiOxOcBGbVOzTuW58ehpuluzI16DFj2-urkf0uH_WfmeLKLtxPWXUce3UMQTIntgAIfuYjSZ10zqiNksItazjwT2D48He551h0HVqCHQi4zaQhdW4cahUhQYRgYpja4XhsdYa4UhiVci5TrlVxlDHM52UoSkMr6jcYKGU5s9hpZk05TowI6LM4h1LRaVItCpVWBapiVNUKFlEWm7ANi5k3lmay70TPY5yGqTVzbvV3YC3c5nm01nhjr_M3UahL6ZRxe1hfz-n7Mva5WGEtz5EORfRi3_892u4P9od5PvvDz--hAcIscQswPcVrKBAyk2EMa3Z8kr7E4Z78FI |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Mixture+Descriptors+toward+the+Development+of+Quantitative+Structure%E2%80%93Property+Relationship+Models+for+the+Flash+Points+of+Organic+Mixtures&rft.jtitle=Industrial+%26+engineering+chemistry+research&rft.au=Gaudin%2C+Th%C3%A9ophile&rft.au=Rotureau%2C+Patricia&rft.au=Fayet%2C+Guillaume&rft.date=2015-07-01&rft.issn=0888-5885&rft.eissn=1520-5045&rft.volume=54&rft.issue=25&rft.spage=6596&rft.epage=6604&rft_id=info:doi/10.1021%2Facs.iecr.5b01457&rft.externalDBID=n%2Fa&rft.externalDocID=10_1021_acs_iecr_5b01457 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0888-5885&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0888-5885&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0888-5885&client=summon |