Table 2 Comparison of experimental and Mat-CHN recalculated %w/w of each component

Components

Mat-CHN Mw (g mol^− 1)

Mat-CHN Nb of moles calculated

%w/w re-calculated

Experimental %w/w

Δ (% recalculated −% experimental)

Chloride

35.452790

0.999954722

5.600042344

5.6

4.23435E−05

Water

18.015324

0.843357849

2.400018147

2.4

1.81472E−05

Benzene (C6H6)

78.112362

6.48355E−06

8.00006E−05

0.00008

6.04907E−10

Sodium sulfate (Na2SO4)

142.043860

0.053481245

1.200009074

1.2

9.07361E−06

Des-Cl impurity (C25H26N8O4)

502.527818

0.006298725

0.500003781

0.5

3.78067E−06

Ethanol (C2H6O)

46.068672

2.74832E−05

0.000200002

0.0002

1.51227E−09

Ammonium (NH4 +)

18.038535

0.256191268

0.73000552

0.73

5.51978E−06

Acetate (CH3COO −)

59.044261

0.25732162

2.400018147

2.4

1.81472E−05

Calcium (Ca 2+)

40.078400

0.063181851

0.400003025

0.4

3.02454E−06

Carbonate (CO3 2−)

60.009070

0.063296119

0.600004537

0.6

4.5368E−06

Pentane (C5H12)

72.149264

5.70327E−06

6.50005E−05

0.000065

4.91487E−10

Di-Cl impurity (C25H24N8O4Cl2)

571.417504

0.007755097

0.700005293

0.7

5.29294E−06

Cupper II (Cu 2+)

63.546300

1.99243E−06

2.00002E−05

0.00002

1.51227E−10

Iodide (I −)

126.904473

3.99076E−06

8.00006E−05

0.00008

6.04907E−10

Para-toluene sulfonate (C7H8O3S −)

171.195979

0.012942471

0.350002646

0.35

2.64647E−06

Potassium (K +)

39.098300

0.012953133

0.080000605

0.08

6.04907E−07

Ethyl acetate (C4H8O2)

88.105556

0.000215556

0.003000023

0.003

2.2684E−08

Magnesium sulfate (MgSO4)

120.369380

0.002629642

0.050000378

0.05

3.78067E−07

Methylene chloride (CH2Cl2)

84.932254

6.7083E−05

0.000900007

0.0009

6.80521E−09

Zinc fumarate (ZnC4H2O4)

179.438734

0.000141119

0.00400003

0.004

3.02454E−08