Table 2 The list of functional groups and their contributions for the GC models for density, refractive index, heat capacity, speed of sound and surface tension.

From: Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents

Group

Density

Refractive index

Heat capacity

Speed of sound

Surface tension

\(\Delta \rho_{1}^{G}\)

\(\Delta \rho_{2}^{G}\)

\(\Delta n_{1}^{G}\)

\(\Delta n_{2}^{G}\)

\(\Delta Cp_{1}^{G}\)

\(\Delta Cp_{2}^{G}\)

\(\Delta u_{1}^{G}\)

\(\Delta u_{2}^{G}\)

\(\Delta \sigma_{1}^{G}\)

\(\Delta \sigma_{2}^{G}\)

Without Ring

\(- CH_{3}\)

61.91

1.53

160.09

5.70

85.44

 − 445.78

381.49

164.90

19.99

8.31

\(- CH_{2} -\)

41.87

8.27

19.02

5.80

1.13

159.25

36.98

16.26

16.77

17.40

\(> CH -\)

 − 7.03

 − 29.59

 − 40.22

107.99

139.93

 − 22.20

174.57

47.75

17.73

17.65

\(> C <\)

 − 156.89

53.40

 − 138.77

310.05

434.91

39.84

41.85

 − 146.00

12.04

22.76

\(> C =\)

 − 194.64

313.70

 − 225.17

328.86

–

–

40.33

6.31

22.57

11.56

\(> C = O\)

23.62

147.10

1168.38

620.49

–

–

–

–

11.93

25.86

\(= CH_{2}\)

 − 67.50

 − 41.90

25.75

91.21

–

–

–

–

25.50

23.71

\(= CH -\)

6.35

 − 92.34

 − 7.63

121.13

–

–

–

–

8.45

10.48

\(O - C = O\)

 − 12.70

71.88

564.20

 − 76.33

 − 123.27

34.46

56.86

 − 63.70

–

–

\(- COOH\)

 − 21.79

73.88

28.67

 − 46.23

38.00

 − 529.75

196.99

61.88

11.82

8.62

\(OH\)

 − 30.59

11.13

26.23

 − 7.34

12.47

 − 527.29

337.31

113.45

22.00

18.90

\(- O -\)

 − 54.78

4.11

 − 14.76

 − 1.76

60.87

 − 273.17

 − 52.21

 − 21.97

9.74

5.80

\(\left[ { > N < } \right]^{ + }\)

16.78

85.54

 − 210.44

166.33

 − 63.80

 − 105.70

301.46

90.53

8.34

20.74

\(> N - /\left[ { > NH - } \right]^{ + }\)

 − 19.15

 − 53.08

 − 15.08

44.23

 − 79.15

 − 10.19

–

–

19.97

15.89

\(> NH/\left[ { > NH_{2} } \right]^{ + }\)

145.55

22.74

 − 218.94

128.78

–

–

–

–

10.93

9.47

\(- NH_{2} /\left[ { - NH_{3} } \right]^{ + }\)

 − 8.21

32.36

101.73

124.03

 − 1.06

 − 217.59

190.29

36.42

17.42

14.97

\(= NH\)

 − 91.68

148.78

 − 172.92

169.16

–

–

–

–

14.14

19.14

\(F\)

 − 5.99

23.58

 − 119.61

208.64

 − 4.23

 − 146.36

52.48

46.58

18.15

10.91

\(Cl\)

4.39

17.68

68.23

 − 16.50

 − 92.23

 − 88.93

254.11

 − 12.96

11.69

19.83

\(Br\)

24.90

176.21

15.77

260.47

21.24

58.15

–

–

13.61

23.94

\(P\)

 − 45.29

289.98

 − 37.67

 − 873.14

26.76

46.60

–

–

19.49

19.10

\(I\)

–

–

7.12

5.30

–

–

–

–

–

–

\(- S -\)

–

–

 − 119.56

1.81

–

–

–

–

10.15

15.56

\(O = S = O\)

 − 62.28

18.30

 − 127.74

 − 587.05

–

–

85.30

 − 254.08

–

–

Saturated Ring

\(= CH -\)

22.10

12.76

 − 1.55

97.75

18.55

 − 58.81

129.80

112.73

22.18

17.46

\(> C =\)

 − 19.37

18.87

 − 55.27

116.96

 − 0.52

 − 62.85

19.82

 − 294.30

5.67

18.46

\(= N -\)

69.14

53.63

–

–

–

–

–

–

–

–

\(\left[ { > N = } \right]^{ + }\)

–

–

–

–

–

–

64.83

 − 72.41

–

–

\(> N - /\left[ { > NH - } \right]^{ + }\)

104.13

235.50

–

–

–

–

46.44

 − 75.25

–

–

\(OH\)

0.81

17.09

86.19

78.79

 − 12.46

 − 314.64

135.18

15.47

7.56

17.90

\(Cl\)

 − 20.59

50.74

 − 9.90

 − 67.41

–

–

–

–

–

–

\(- O -\)

 − 10.38

13.66

–

–

–

–

–

–

–

–

\(O = S = O\)

–

–

 − 29.04

84.06

–

–

–

–

–

–

Unsaturated Ring

\(- CH_{2} -\)

36.89

2.31

52.44

23.81

–

–

155.46

100.18

–

–

\(> CH -\)

47.49

187.89

338.04

 − 185.99

25.90

 − 95.14

142.09

 − 20.32

16.20

17.72

\(> C <\)

114.87

544.91

 − 191.20

803.92

117.51

25.39

 − 104.84

14.41

15.57

19.85

\(> C = O\)

–

–

–

–

–

–

53.65

 − 228.27

–

–

\(- O -\)

64.27

236.80

 − 141.08

736.54

53.69

8.77

 − 16.50

0.53

21.17

7.27

\(> NH/\left[ { > NH_{2} } \right]^{ + }\)

42.77

90.43

 − 54.53

644.84

–

–

7.11

 − 36.01

–

–

\(OH\)

51.89

186.16

 − 77.33

453.43

103.46

 − 74.96

29.90

60.11

11.27

6.89

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