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For most of the range 0 °C to 100 °C the density or water is not exactly 1 g/mL (or 1 g/cm^3)
There is a nice online calculator here.
Example: For pure water at 0 °C and standard atmospheric pressure the density is 0.99989 g/cm^3.
Example: For pure water at 4 °C and standard atmospheric pressure the density is 0.99995 g/cm^3. (Some sources give exactly 1 at 4 °C.)
Example: For pure water at 100 °C and standard atmospheric pressure the density is 0.95837 g/cm^3.
Equating 1mL of water with precisely 1g of water may not matter much numerically but it it DOES matter for the dimensional analysis; you shouldn't just swap in a mass for a volume!