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. 2024 Mar 4;12(11):4619–4630. doi: 10.1021/acssuschemeng.3c08154

Table 1. Solvent Propertiesa.

solvent CAS number RED [–] δD[MPa1/2] δP[MPa1/2] δH[MPa1/2] MP[°C] BP[°C] Mw[g·mol–1] FP[°C] μ[MPa·s] ρ[kg·m–3] Cp[J·mol–1 K–1]c log Pd VdWvolume[cm3·mol–1]c ΔHvap[kJ·mol–1]e
cyclohexene 110-83-8 0.75 17.2 1 5 –103.5 82.98 82.143 –6 0.397 783.51 89.8 2.99 74 33.57
2-pentanone 107-87-9 0.85 16 7.6 4.7 –78 102 86.13 7 0.313 777.380 110.5 0.857 111 38.4
ethylbenzene 100-41-4 0.72 17.8 0.6 1.4 –95 136 106.167 18 0.422 842.530 116.8 3.6 94 41
MEK 78-93-3 0.87 16 9 5.1 –87 80 72.11 –9 0.232 726.970 90.5 0.29 82 34
THF 109-99-9 0.62 17.8 5.7 8 –108 65 72.11 –14.5 0.274 801.550 71.2 0.45 54 32.16
ethyl acetate 141-78-6 0.90 15.8 5.3 7.2 –84 77 88.11 –4 0.249 863.060 102.1 0.73 69 35
xylene mixture 1330-20-7 0.70 17.6 1 3.1 –13 138 106.16 29 0.415 806.570 122.4 3.15 105 41.5
α-methylstyrene 98-83-9 0.54 18.5 2.4 2.4 –24 165 118.18 54 0.580 885.670 131.9 3.48 121 48.9
diethyl carbonate 105-58-8 0.98 15.1 6.3 3.5 –74 126 118.13 25 0.498 941.300 134.4 1.21 104 44.3
anisole 100-66-3 0.60 17.8 4.1 6.7 –37.3 155 108.14 52 0.670 967.380 110.6 2.62 93 44
o-xylene 95-47-6 0.67 17.8 1 3.1 –24 144 106.16 32 0.497 856.510 121.5 3.15 101 42
benzaldehyde 100-52-7 0.33 19.4 7.4 5.3 –26 178 106.12 63 1.141 1022.340 100.1 1.4 81 48
n-butyl acetate 123-86-4 0.90 15.8 3.7 6.3 –78 95 116.16 22 0.445 852.840 142.4 2.3 100 43
isobutyl acetate 110-19-0 1.00 15.1 3.7 6.3 –99 116 116.16 18 0.424 810.640 144.7 2.3 107 35.9
d-limonene 5989-27-5 0.72 17.2 1.8 4.3 –76 175 136.24 48 0.721 842.140 172.7 4.38 142 49.5
methyl benzoate 93-58-3 0.42 18.9 8.2 4.7 –15 199 136.15 83 1.182 1061.560 135.9 2.1 113 52
tetrahydronaphthalene 119-64-2 0.42 19.6 2 2.9 –35.8 207 132.2 77 1.265 943.420 136.7 3.78 100 55
methyl-p-toluate 99-75-2 0.37 19 6.5 3.8 32 222.4 150.177 95.5 1.543b 1057.238 161.1 2.34 118 53.5
isoamyl acetate 123-92-2 0.99 15.3 3.1 7 –78.5 142 130.19 25 0.530 845.280 164.8 2.7 105 46.4
phenyl acetate 122-79-2 0.29 19.8 5.2 6.4 –30 196 136.1 80 1.414 1050.380 138.4 1.49 101 53
isobutyl isobutyrate 97-85-8 1.01 15.1 2.9 5.9 –80.7 148.6 144.21 37 0.542 783.740 187.1 2.4 138 48.5
cyclohexanone 108-94-1 0.59 17.8 8.4 5.1 –32 155 98.15 44 1.262 921.760 103.5 0.86 67 44
cyclohexane 110-82-7 0.90 16.8 0 0.2 7 81 84.16 –18 0.564 733.340 95.0 3.44 94 33.1
geranyl acetate 105-87-3 0.92 15.8 2.27 5.69 <25 240 196.29 >93 1.560 899.260 257.9 4.04 151 58.1
butyl benzoate 136-60-7 0.48 18.3 5.6 5.5 –22.4 250 178.23 107 1.660 982.010 196.8 3.1 162 58.1
diphenyl ether 101-84-8 0.36 19.5 3.4 5.8 26.9 258 170.2 115 2.112 1050.520 167.6 4.21 149 64.2
dibenzyl ether 103-50-4 0.34 19.6 3.4 5.2 3.5 158 198.27 100 2.763 1022.140 206.7 3.31 148 45.6
benzyl alcohol 100-51-6 0.87 18.4 6.3 13.7 –15 205 108.14 93 2.735 1023.940 111.7 1.05 84 63
benzyl benzoate 120-51-4 0.22 20 5.1 5.2 18 323 212.25 148 4.065 1096.130 211.6 3.97 182 77.7
acetone 67-64-1 1.01 15.5 10.4 7 –95 56 58.08 –18 0.345b 803.491b 70.4 –0.23 45 31.27
ethyl formate 109-94-4 0.99 15.5 8.4 8.4 –80 54 74.08 –20 0.570b 970.513b 79.0 1.5 76 32.1
DGME 112-34-5 0.98 16 7 10.6 –68 231 162.229 78 2.885 936.540 205.8 1 149 55.7
cyclohexanol 108-93-0 0.96 17.4 4.1 13.5 25 161 100.158 68 10.939 927.690 115.1 1.25 86 62
a

Legend: δD -dispersion cohesion (solubility) parameter, δP - polar cohesion (solubility) parameter, δH - hydrogen bonding cohesion (solubility) parameter , MP - melting point, BP - boiling point, Mw - molecular weight, FP - flash point, μ - viscosity at 50 °C, ρ - density at 50 °C, Cp - molar heat capacity at 50 °C, log P - partition coefficient, VdW volume - van der Waals volume, ΔHvap - heat of evaporation, MEK – methyl ethyl ketone, DGME – diethylene glycol monobutyl ether.

b

Due to the high volatility of these solvents, it was not possible to accurately measure their viscosity and density at 50 °C. These data were obtained from COSMO-RS.

c

Gaussian 16 software.

d

Retrieved from the safety data sheet, and when not available, it was obtained from ChemDraw, which is the case for methyl-p-toluate, isobutyl isobutyrate, and butyl benzoate.

e

Data from the NIST Chemistry Webbook. For the xylene isomer mixture, when not available, the data were calculated assuming the following composition: 0.4% m-xylene, 0.2% o-xylene, and 0.2% p-xylene.