Skip to main content
. 2024 Nov 11;63(46):20397–20423. doi: 10.1021/acs.iecr.4c02995

Table 2. Unlike Group Parameters (Excluding Association) for Use with the SAFT-γ Mie Approacha.

group k group l kl/kB) λrkl ref group k group l kl/kB) λrkl ref
H2O COOH 289.76 CR (76) CH3 COO 255.99 CR (51,52)
H2O NH2 358.55 CR (75) CH3 NH3+ 244.15 CR (47)
H2O CH3 358.18 100.00 (76) CH3 H3O+ CR CR  
H2O CH2 423.63 100.00 (76) CH3 Na+ CR CR  
H2O CH 275.75 CR (77) CH3 Cl CR CR  
H2O CH2OH 353.37 CR (76) CH3 OH CR CR  
H2O CHOH 479.16 CR (48) CH3 CONH 430.60 CR *
H2O COO 171.61 CR (51,52) CH2 CH 506.21 CR (42)
H2O NH3+ 450.21 CR (47) CH2 CH2OH 423.17 CR (76)
H2O H3O+ 391.04 CR (65) CH2 CHOH 517.64 CR (48)
H2O OH 134.41 CR (65) CH2 COO 413.74 CR (51,52)
H2O CONH 379.59 CR * CH2 NH3+ 348.39 CR (47)
H2O Na+ 539.68 CR (65) CH2 H3O+ CR CR  
H2O Cl 95.406 CR (65) CH2 OH CR CR  
COOH NH2 285.00 CR * CH2 CONH 315.00 CR *
COOH CH3 255.99 CR (42) CH2 Na+ CR CR  
COOH CH2 413.74 CR (42) CH2 Cl CR CR  
COOH CH 504.99 CR (42) CH CH2OH 329.22 CR (77)
COOH CH2OH 488.18 CR (78) CH CHOH 0 CR (48)
COOH CHOH 1154.3 50.000 * CH COO 504.99 CR (47)
COOH COO 405.78 8.0000 (51,52) CH NH3+ 151.01 CR (47)
COOH NH3+ 388.58 CR (47) CH H3O+ CR CR  
COOH H3O+ CR CR (47) CH OH CR CR  
COOH OH CR CR (47) CH CONH CR CR  
COOH CONH 670.04 CR * CH Na+ CR CR  
COOH Na+ CR CR   CH Cl CR CR  
COOH Cl CR CR   CH2OH CHOH 389.23 CR (48)
NH2 CH3 244.15 CR (75) CH2OH CONH CR CR  
NH2 CH2 348.39 CR (75) COO NH3+ 26.330 CR (47)
NH2 CH 278.26 CR * COO H3O+ 27.740 CR (47)
NH2 CH2OH 528.21 52.305 (79) COO OH 44.520 CR (47)
NH2 CHOH 415.54 10.643 * COO Na+ 9.9125 CR (51,52)
NH2 COO CR CR   COO Cl 21.265 CR (51,52)
NH2 NH3+ 284.78 CR (47) NH3+ H3O+ 56.958 CR (47)
NH2 H3O+ CR CR   NH3+ OH 62.238 CR (47)
NH2 OH CR CR   NH3+ Na+ CR CR  
NH2 CONH 150.77 CR * NH3+ Cl 65.257 CR (47)
NH2 Na+ CR CR   H3O+ OH 66.439 CR (65)
NH2 Cl CR CR   H3O+ Na+ 37.480 CR (47)
CH3 CH2 350.77 CR (41) H3O+ Cl 70.552 CR (65)
CH3 CH 387.48 CR (42) OH Na+ 27.898 CR (65)
CH3 CH2OH 333.20 CR (76) OH Cl 123.21 CR (47)
CH3 CHOH 479.38 CR (48) Na+ Cl 27.938 CR (65)
a

An asterisk indicates that the parameters are characterized in the current work. Indicates that the CH2−COO interaction corresponds to that of the Adjacent-CH2 group interaciton with COO as described in refs (51, 52). CR indicates that combining rules are used.41