Table 1.

Fitted parameters obtained for the pressure dependence of ¹H chemical shifts and R_h values of tracer molecules, measured in 94% H₂O, 293 K, pH 6.5.^a

Molecule	δ0 (ppm)	B1 (10−5 bar−1)	B2 (10−9 bar−2)	Rh,0 (Å)	C1 (10−4 Å)	C2 (10−8 Å)
Formate	8.4402	−0.584 ± 0.003	−0.210 ± 0.013	1.624	−0.040 ± 0.017	−0.284 ± 0.071
Benzene	7.4298	0.035 ± 0.004	0.385 ± 0.015	2.012	0.653 ± 0.019	−0.937 ± 0.078
Dioxane	3.7484	−0.300 ± 0.004	0.083 ± 0.017	2.120	0.497 ± 0.016	−0.844 ± 0.068
Tris	3.7206	−0.613 ± 0.004	0.146 ± 0.015	3.114	0.041 ± 0.019	−0.447 ± 0.078
MeOH	3.3481	−0.898 ± 0.004	0.055 ± 0.016	1.442	0.282 ± 0.017	−0.462 ± 0.069
DMSO	2.7167	0.901 ± 0.006	−0.669 ± 0.026	1.945	0.393 ± 0.013	−0.631 ± 0.055
EtOH-methyl	1.1713	−0.540 ± 0.005	0.173 ± 0.019	1.883	0.166 ± 0.023	−0.177 ± 0.096
Water	4.8326	0.931 ± 0.009	2.049 ± 0.038	0.940	0.221 ± 0.017	−1.437 ± 0.071

^a1H chemical shifts (δ) and the effective R_h (R_h,eff) measured at each pressure are fit to second-order polynomials, δ = δ₀ + B₁(P – P₀) + B₂(P – P₀)² and $R_{\text{h,eff}}=R_{\text{h},0}+C_1\left(\frac{P}{P_0}\right)+C_2{\left(\frac{P}{P_0}\right)}^2$. The coefficients B₁, B₂, C₁, and C₂ are fitting parameters; P stands for pressure; δ for the measured chemical shift; δ₀ for the chemical shift at 1 bar; R_h,eff for the effective R_h; R_h,0 for the R_h at 1 bar; and P₀ = 1 bar. Errors represent one standard deviation from the best-fit value.