2 0 2019 hov vrb 0 journal Original Hovorka, S.[Stepan] Vrbka, P.[Pavel] Bermudez-Salguero, C.[Carolina] Bohme, A.[Alexander] Dohnal, V.[Vladimir] J. Chem. Eng. Data 2019 2020-09-29 Air-Water Partitioning of C5 and C6 Alkanones: Measurement, Critical Compilation, Correlation, and Recommended Data Air-water partitioning of all nine C5 and C6 isomeric alkanones (namely pentan-2-one, pentan-3-one, 3-methylbutan-2-one, hexan-2-one, hexan-3-one, 3-methylpentan-2-one, 4- methylpentan-2-one, 2-methylpentan-3-one, and 3,3-dimethylbutan-2-one) in water was examined at several temperatures in the range from (273 to 333) K using the inert gas stripping technique. Results are reported in the form of air-water partition coefficients K aw and limiting (infinite dilution) activity coefficients 1 . A comprehensive critical review is further presented of such literature data as well as data on respective derivative thermal properties (enthalpies and heat capacities of hydration and dissolution). For each alkanone, the data measured in this work together with those reported previously in the literature were correlated with a suitable model equation providing adequate simultaneous description of the equilibrium measurements and the calorimetric information. As a result, recommended temperature dependences K aw (T ) and 1 (T ) of superior accuracy were established. The variation of K aw and 1 with temperature and alkanone molecular structure was overviewed and briefly discussed. Furthermore, the performance of six predictive approaches to estimate K aw (T ) and 1 (T ) of the alkanones was tested. Air-water partition coefficient Infinite dilution activity coefficient Temperature dependence Alkanone Aqueous solution 10.1021/acs.jced.9b00726 12 64 5765-5774 1 InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 XNLICIUVMPYHGG-UHFFFAOYSA-N pentan-2-one 2-pentanone methyl n-propyl ketone methyl propyl ketone propyl methyl ketone C5H10O 1 Commercial source 1 99.7 3 Stated by supplier 2 99.8 3 Gas chromatography 2 InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 FDPIMTJIUBPUKL-UHFFFAOYSA-N pentan-3-one 3-pentanone diethyl ketone C5H10O 1 Commercial source 1 99.7 3 Stated by supplier 2 99.7 3 Gas chromatography 3 InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3 SYBYTAAJFKOIEJ-UHFFFAOYSA-N 3-methyl-2-butanone 2-butanone, 3-methyl- methyl isopropyl ketone C5H10O 1 Commercial source 1 98.5 3 Stated by supplier 2 99.1 3 Gas chromatography 4 InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3 QQZOPKMRPOGIEB-UHFFFAOYSA-N 2-hexanone butyl methyl ketone hexanone-2 methyl butyl ketone methyl n-butyl ketone C6H12O 1 Commercial source 1 98.2 3 Stated by supplier 2 98.7 3 Gas chromatography 5 InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3 PFCHFHIRKBAQGU-UHFFFAOYSA-N 3-hexanone ethyl propyl ketone C6H12O 1 Commercial source 1 98.3 3 Stated by supplier 2 99.1 3 Gas chromatography 6 InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3 UIHCLUNTQKBZGK-UHFFFAOYSA-N 3-methyl-2-pentanone 2-pentanone, 3-methyl- methyl sec-butyl ketone sec-butyl methyl ketone C6H12O 1 Commercial source 1 99 2 Stated by supplier 2 99.4 3 Gas chromatography 7 InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 NTIZESTWPVYFNL-UHFFFAOYSA-N 4-methylpentan-2-one 4-methyl-2-pentanone isobutyl methyl ketone isopropyl acetone methyl isobutyl ketone C6H12O 1 Commercial source 1 99.8 3 Stated by supplier 2 99.8 3 Gas chromatography 8 InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3 HYTRYEXINDDXJK-UHFFFAOYSA-N 2-methyl-3-pentanone 3-pentanone, 2-methyl- ethyl isopropyl ketone C6H12O 1 Commercial source 1 99 2 Stated by supplier 2 99.3 3 Gas chromatography 9 InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3 PJGSXYOJTGTZAV-UHFFFAOYSA-N 3,3-dimethyl-2-butanone .alpha.,.alpha.,.alpha.-trimethylacetone 2-butanone, 3,3-dimethyl- 3,3-dimethylbutanone-2 methyl tert-butyl ketone pinacolone tert-butyl methyl ketone C6H12O 1 Commercial source 1 98 2 Stated by supplier 2 99 3 Gas chromatography 10 InChI=1S/H2O/h1H2 XLYOFNOQVPJJNP-UHFFFAOYSA-N water H2O 1 Commercial source 1 99.9 3 Estimated by the compiler 1 1 1 10 1 Principal objective of the work EP EP 8/26/2019 1 Activity coefficient inert gas stripping 1 Liquid Direct value, X Pure liquid solute 1 Data file compiler Propagation of evaluated standard uncertainties 95 Liquid 1 Pressure, kPa Liquid 100 1 2 Mole fraction 1 Liquid 0 1 1 Temperature, K Liquid 1 273.17 5 1 61.4 3 1 6.1 1 278.15 5 1 67.2 3 1 6.7 1 288.15 5 1 78.7 3 1 7 1 298.15 5 1 95.9 3 1 8.6 1 308.15 5 1 107.3 4 1 9.4 1 318.15 5 1 120.6 4 1 10.6 1 328.15 5 1 128.8 4 1 11.3 1 333.15 5 1 129.9 4 1 11.4 2 2 1 10 1 Principal objective of the work EP EP 8/26/2019 1 Activity coefficient inert gas stripping 2 Liquid Direct value, X Pure liquid solute 1 Data file compiler Propagation of evaluated standard uncertainties 95 Liquid 1 Pressure, kPa Liquid 100 1 2 Mole fraction 2 Liquid 0 1 1 Temperature, K Liquid 1 273.35 5 1 67.9 3 1 8.7 1 283.15 5 1 86.9 3 1 8.7 1 288.15 5 1 92.8 3 1 8.3 1 293.15 5 1 100.8 4 1 9 1 298.15 5 1 113.7 4 1 10.2 1 298.15 5 1 111.7 4 1 10 1 303.15 5 1 118.3 4 1 10.6 1 308.15 5 1 128.6 4 1 11.6 1 313.15 5 1 129.7 4 1 11.7 1 318.15 5 1 133.1 4 1 12 1 318.15 5 1 137.2 4 1 12.3 1 323.15 5 1 141.6 4 1 12.7 1 333.15 5 1 148 4 1 13.3 3 3 1 10 1 Principal objective of the work EP EP 8/26/2019 1 Activity coefficient inert gas stripping 3 Liquid Direct value, X Pure liquid solute 1 Data file compiler Propagation of evaluated standard uncertainties 95 Liquid 1 Pressure, kPa Liquid 100 1 2 Mole fraction 3 Liquid 0 1 1 Temperature, K Liquid 1 278.15 5 1 64.4 3 1 8.2 1 288.15 5 1 72.9 3 1 7.2 1 298.15 5 1 91 3 1 8.1 1 308.15 5 1 102.2 4 1 9.1 1 318.15 5 1 112.2 4 1 9.8 1 328.15 5 1 118.7 4 1 10.4 4 4 1 10 1 Principal objective of the work EP EP 8/26/2019 1 Activity coefficient inert gas stripping 4 Liquid Direct value, X Pure liquid solute 1 Data file compiler Propagation of evaluated standard uncertainties 95 Liquid 1 Pressure, kPa Liquid 100 1 2 Mole fraction 4 Liquid 0 1 1 Temperature, K Liquid 1 278.15 5 1 257 3 1 33 1 288.15 5 1 331 3 1 34 1 298.15 5 1 384 3 1 35 1 308.15 5 1 422 3 1 39 1 318.15 5 1 471 3 1 61 1 328.15 5 1 456 3 1 42 5 5 1 10 1 Principal objective of the work EP EP 8/26/2019 1 Activity coefficient inert gas stripping 5 Liquid Direct value, X Pure liquid solute 1 Data file compiler Propagation of evaluated standard uncertainties 95 Liquid 1 Pressure, kPa Liquid 100 1 2 Mole fraction 5 Liquid 0 1 1 Temperature, K Liquid 1 278.15 5 1 260 2 1 34 1 288.15 5 1 340 2 1 44 1 298.15 5 1 418 3 1 43 1 308.15 5 1 458 3 1 42 1 319.15 5 1 515 3 1 47 1 328.15 5 1 524 3 1 48 6 6 1 10 1 Principal objective of the work EP EP 8/26/2019 1 Activity coefficient inert gas stripping 6 Liquid Direct value, X Pure liquid solute 1 Data file compiler Propagation of evaluated standard uncertainties 95 Liquid 1 Pressure, kPa Liquid 100 1 2 Mole fraction 6 Liquid 0 1 1 Temperature, K Liquid 1 278.15 5 1 216 3 1 47 1 288.15 5 1 268 3 1 58 1 298.15 5 1 296 3 1 48 1 308.15 5 1 332 3 1 43 1 318.15 5 1 358 3 1 46 1 328.15 5 1 380 2 1 49 7 7 1 10 1 Principal objective of the work EP EP 8/26/2019 1 Activity coefficient inert gas stripping 7 Liquid Direct value, X Pure liquid solute 1 Data file compiler Propagation of evaluated standard uncertainties 95 Liquid 1 Pressure, kPa Liquid 100 1 2 Mole fraction 7 Liquid 0 1 1 Temperature, K Liquid 1 278.15 5 1 239 3 1 24 1 288.15 5 1 277 3 1 28 1 288.15 5 1 287 3 1 29 1 298.15 5 1 327 3 1 30 1 308.15 5 1 370 2 1 34 1 318.15 5 1 405 3 1 37 1 328.15 5 1 410 2 1 38 8 8 1 10 1 Principal objective of the work EP EP 8/26/2019 1 Activity coefficient inert gas stripping 8 Liquid Direct value, X Pure liquid solute 1 Data file compiler Propagation of evaluated standard uncertainties 95 Liquid 1 Pressure, kPa Liquid 100 1 2 Mole fraction 8 Liquid 0 1 1 Temperature, K Liquid 1 278.15 5 1 269 3 1 58 1 288.15 5 1 329 3 1 71 1 298.15 5 1 391 3 1 51 1 308.15 5 1 442 3 1 58 1 318.15 5 1 467 3 1 61 1 328.15 5 1 491 3 1 64 9 9 1 10 1 Principal objective of the work EP EP 8/26/2019 1 Activity coefficient inert gas stripping 9 Liquid Direct value, X Pure liquid solute 1 Data file compiler Propagation of evaluated standard uncertainties 95 Liquid 1 Pressure, kPa Liquid 100 1 2 Mole fraction 9 Liquid 0 1 1 Temperature, K Liquid 1 278.15 5 1 217 3 1 20 1 288.15 5 1 272 3 1 25 1 298.15 5 1 321 3 1 29 1 308.15 5 1 345 3 1 32 1 318.15 5 1 370 2 1 34 1 328.15 5 1 379 3 1 35