. 2014 Jul 21;27(8):1371–1379. doi: 10.1021/tx500082r

Table 1. Dipole moments (μ), SASA, and Free Energies of Ligand Solvation (ΔG_solv) at 298 K^a.

ligand	μ (D)	SASA (Å²)	ΔG_solv (kcal/mol)
benzene (BNZ)	0.00	135.86	–2.35 ± 0.1
			–1.93^b
biphenyl	0.00	243.41	–2.64^b
2,2-diphenylpropane (BPA-D)	0.22	337.93	–3.06 ± 0.20
phenol (PHN)	1.35	147.21	–8.43 ± 0.25
1,4-dihydroxybenzene	0.00	158.58	–9.60^b
3,5-xylenol	1.17	211.44	–5.45^b
4,4-biphenol	2.54	265.18
2,2-bis(4-hydroxyphenyl) propane (BPA-A)	2.31	359.42	–14.63 ± 0.87
4-α-cumylphenol (BPA-C)	1.46	348.84	–11.59 ± 0.82

Notes: Measurements of SASA were obtained from http://www.chemicalize.org. Calculations of dipole moments were performed using the B3LYP/6-31G(d) level of theory.

Ref (44).

Table 1. Dipole moments (μ), SASA, and Free Energies of Ligand Solvation (ΔGsolv) at 298 Ka.

Table 1. Dipole moments (μ), SASA, and Free Energies of Ligand Solvation (ΔG_solv) at 298 K^a.