Table 1 Solubility-related parameters of C1–C12.

From: Precise heteroatom doping determines aqueous solubility and self-assembly behaviors for polycyclic aromatic skeletons

No.

Water contact

angle (°)

Aqueous solubility (mg/mL)

δD

(MPa)

0.5

δP

(MPa)

0.5

δH

(MPa)

0.5

R0

Water1a

Water2a

Ra

REDb

Ra

REDb

C1c

>140

<0.1

17.8

1.5

3.1

3.0

23.8

8.0

20.8

6.9

C2

140.6

<0.1

18.5

12.6

8.1

4.5

13.3

3.0

9.9

2.2

C3

0

<0.1

17.9

9.1

10.1

5.4

14.1

2.6

10.5

1.9

C4

0

<0.1

16.4

15.6

16.1

7.5

5.5

0.7

3.8

0.5

C5

0

<0.1

16.4

15.8

16.5

7.0

5.3

0.8

3.7

0.5

C6

0

<0.1

16.1

12.8

16.8

7.9

7.9

1.0

5.9

0.7

C7

135.2

<0.1

19.5

7.2

7.5

6.6

18.2

2.8

13.9

2.1

C8

128.6

<0.1

19.4

7.0

7.8

8.8

18.1

2.1

13.8

1.6

C9

0

0.9

18.6

12.3

15.5

10.0

10.8

1.1

5.1

0.5

C10

0

40.0

17.7

6.3

15.8

10.7

15.0

1.4

10.8

1.0

C11

0

13.0

18.3

7.0

15.9

11.0

14.9

1.4

10.2

0.9

C12

0

150.0

19.4

6.5

17.2

12.3

16.4

1.3

10.9

0.9

  1. aWater1 refers to the water HSP of dilute condition as (15.1, 20.4, 16.5), while Water2 refers to the water HSP of dense condition as (18.1, 17.1, 16.9), the corresponding calculations of Ra and RED are based on the two conditions, respectively.
  2. bRED is short of relative energy difference and introduced as criteria to assess the affinities and defined as the ratio of Ra and R0 (Ra/R0). Obviously, three conditions are classified: (1) RED < 1.0 indicates high affinity; (2) RED ≈ 1.0 is a boundary condition; (3) RED » 1.0 indicates low affinity.
  3. cThe water contact angle and aqueous solubility of C1 were deduced and estimated when compared with C2, its HSP was calculated from a distinct solvent library (see supplementary information).
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