Table 1.
Physicochemical properties of selected drugs and DES components.
| Comp. | Code | 2D Chemical Structure | Electrostatic Potential (ESP) Surface Map | Mw (g/mol) | HBD Count | HBA Count | Density (g/cm3) | Tm (°C) | Tb (°C) | Tg (°C) | logP * | ST * (mN/m) | MV * (cm3) | TPSA * (Å) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ibuprofen | IBU |
|
|
206.28 | 1 | 2 | 1.03 [123] | 75 | 157 [123] | −44 [124] | 3.72 | 38.1 ± 3.0 | 200.34 | 37.30 |
| Mefenamic acid | MFA |
|
|
241.29 | 2 | 3 | 1.20 [125] | 230 [126] | 398.8 [125] | - | 5.33 | 51.8 ± 3.0 | 200.55 | 49.33 |
| Choline chloride | ChCl |
|
|
139.62 | 1 | 2 | ~1.205 (solid), ~1.1 (sol. 70%) [127] | 302–305 (dec.) [20,128] | - | - | −5.16 | - | - | 20.23 |
| (±)-menthol | MNT |
|
|
156.26 | 1 | 1 | 0.89 [90] | 42.5 [126] | 212 [129] | −54.3 [130] | 3.20 | 29.7 ± 3.0 | 175.54 | 20.23 |
| L-Arginine | Arg |
|
|
174.20 | 4 | 4 | 1.42 [126] | 244 (dec.) [126] | - | −4.2 | 66.1 ± 7.0 | 118.72 | 125.22 | |
| L-Cysteine | Cys |
|
|
121.16 | 3 | 3 | 1.66 [126] | 220–240 (dec.) [126] | - | - | 0.23 | 59.0 ± 3.0 | 90.78 | 102.12 |
| Glycolic acid | Gla |
|
|
76.05 | 2 | 3 | 1.26 [126] | 79.5 [126] | 100 (dec.) [126] | - | −1.05 | 61.4 ± 3.0 | 53.68 | 57.53 |
| Oxalic acid | Oxa |
|
|
90.03 | 2 | 4 | 1.90 [126] | 185–189.5 (dec.) [126] | - (sublimes) |
- | −1.19 | 87.4 ± 3.0 | 50.80 | 74.60 |
| L-lactic acid | Lac |
|
|
90.08 | 2 | 3 | 1.25 [129] | 53 [126] | 125–140 [131] |
- | −0.70 | 49.8 ± 3.0 | 70.56 | 57.53 |
| Glycerol | Gly |
|
|
92.09 | 3 | 3 | 1.26 [129] | 17.9–18.2 [126] | 290.0 ± 0.0 [129] | −83.15 [132] | −2.32 | 62.0 ± 3.0 | 70.95 | 60.69 |
| D-(+)-glucose | Glu |
|
|
180.15 | 5 | 6 | 1.5620 [126] | 146–165 [126,133] | - | 38.87 ± 0.15 [134] | −3.17 | 92.1 ± 3.0 | 113.93 | 118.22 |
| D-(−)-fructose | Fru |
|
|
180.16 | 5 | 6 | 1.60 [126] | 91–185 (dec.) [126] | - | 16–25 [135] |
−1.47 | 92.7 ± 3.0 | 106.29 | 110.38 |
| D-(−)-sorbitol | Sor |
|
|
182.17 | 6 | 6 | 1.47 [129] | 98 – 100 hydrated, 111 anhidrous [136] |
295 [129] | −4.15 [132] | −4.67 | 99.9 ± 3.0 | 114.12 | 121.38 |
| Xylitol | Xyl |
|
|
152.15 | 5 | 5 | 1.50 [137] | 95.9 [126] | 380 [126] | −23.15 [132] | −3.77 | 89.7 ± 3.0 | 99.73 | 101.15 |
| Decanoic acid (capric acid) | Dec |
|
|
172.27 | 1 | 2 | 0.89 [126] | 30.41 [138] | 270 [126] |
- | 3.97 | 33.2 ± 3.0 | 188.23 | 37.30 |
| Oleic acid | OLA |
|
|
282.47 | 1 | 2 | 0.89 [126] | 13–14 [126] | 360 [139] | - | 7.7 | 33.9 ± 3.0 | 313.90 | 37.30 |
| Medium chain tryglicerides (Miglyol® 812) | MCT |
 R1, R2, R3: -H, -C2H5 |
|
498.75 | 0 | 6 | 0.93–0.96 [139] | 6.0 [139] | - | - | 10.39 | 34.7 ± 3.0 | 518.05 | 78.90 |
| (R)-(+)-limonene | Lim |
|
|
136.24 | 0 | 0 | 0.84 [126] | −96.9 [129] | 195 [129] | - | 4.45 | 25.9 ± 3.0 | 163.26 | 0.00 |
| Polyethylene glycol 400 | PEG 400 |
|
|
380–420 | 2 | 10 | 1.12 [126] | 5.8 [140] |
240–250 [126] | −81 [124] | −4.02 | 40.8 ± 3.0 | 371.57 | 114.30 |
| Isoporpyl miristate | IPM |
|
|
270.46 | 0 | 2 | 0.85 [126] | 3.0 [126] | 193 [126] | - | 7.43 | 29.7 ± 3.0 | 313.01 | 26.30 |
| Propylene glycol |
PG |
|
|
76.10 | 2 | 2 | 1.04 [126] | −60 [126] | 187.3 [126] | −101.15 [141] | −1.34 | 38.0 ± 3.0 | 73.44 | 40.46 |
*—computed using ACD/Labs Percepta Platform-PhysChem Profiler Module, release 2023.2.4 (Advanced Chemistry Development Inc., Toronto, ON, Canada).