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. 2021 Mar 23;11:6684. doi: 10.1038/s41598-021-85824-z

Table 3.

The list of functional groups and their contributions for the AC models for density, refractive index, heat capacity, speed of sound and surface tension.

Atom Density Refractive index Heat capacity Speed of sound Surface tension
Δρ1A Δρ2A Δn1A Δn2A ΔCp1A ΔCp2A Δu1A Δu2A Δσ1A Δσ2A
H 11.10  − 23.76 27.59  − 79.40 0.1043 0.0139 74.50 68.77 2.29 2.74
C 11.59 35.41  − 35.99 171.55 0.3838 0.0205 732.22 633.37 21.39 20.02
N 202.25 386.06  − 42.29 362.85 0.3431 0.0002 3445.83 2924.48 19.34 16.94
O  − 21.11 69.14 9.63 54.84 3.1802 0.1541 1858.40 1589.13 5.19 3.32
S 30.10  − 2.34 106.15 466.54 6.27 1.40
P  − 167.87 574.46 551.0351 0.0050 11.95 12.18
F 13.88 15.67
Cl  − 3.12 212.74  − 4.52  − 105.19 482.0574 0.8520 416.51 155.70 18.22 1.32
Br 63.22 123.77  − 92.16  − 80.13 548.3321 0.0050 19.36 1.46
I  − 103.53  − 18.40