This paper investigates the physico-chemical properties of several polyhydroxylated fullerene (fullerenol, C ₆₀ (OH) _22–24 ) water solutions. The values of densities (ρ), refraction indexes (n _D ), isobaric heat capacities (C _p ) and viscosities (η) were experimentally determined in the temperature range 278.15–323.15 K and at fullerenol concentrations up to 40 g·dm ⁻³ . For the highest fullerenol concentration (40 g·dm ⁻³ ), density, viscosity and isobaric heat capacity modifications reach 4.5%, 56%, and 3%, respectively. Either temperature, T, and concentration, x, dependences of these physical properties were described by polynomial fittings or well-known expressions as the Vogel-Fulcher-Tamman equation, while T-x behaviors were described with the use of a second order polynomial function of both temperature and concentration (the standard deviations do not exceed 0.04). The dynamic and structural characteristics of (fullerene-water) and (fullerenol-water) binary systems were determined by using DFT and MD methods. Finally, the study was completed with the characterization of antioxidant activity of the fullerenol.