Physical-Chemical Property Data for Dibenzo-p-dioxin (DD), Dibenzofuran (DF), and Chlorinated DD/Fs: A Critical Review and Recommended Values

S1

Physical-Chemical Property Data for Dibenzo-p-dioxin (DD), Dibenzofuran,

and Chlorinated DD/Fs: A Critical Review and Recommended Values

Supplementary Material

Annika Åberg1,2, Matthew MacLeod3*, Karin Wiberg1

1Department of Chemistry, Umeå University, SE-901 87 Umeå, Sweden, 2Geo Innova AB,

Teknikringen 1, SE-583 30 Linköping, Sweden, 3Institute for Chemical and Bioengineering,

Safety and Environmental Technology Group, ETH Zürich HCI G129, CH-8093 Zürich,

Switzerland

* Author to whom correspondence should be addressed: [email protected]

S2

Table S1. Liquid phase vapor pressures at 298 K (P, Pa) for dibenzodioxin (DD) and chlorinated derivatives of DD. Bold=LDV value, no

background=calculated or recommended value, grey background=measured value

DD 1-MCDD 2-MCDD 23-DCDD 27- DCDD

28- DCDD

124-TrCDD

1234-TCDD

1237-TCDD

1368- TCDD

2378-TCDD

12347- PeCDD

123478- HxCDD

1234678- HpCDD OCDD Reference

0.39 0.056 0.075 7.68E−03 3.95E−03 2.39E−03 2.12E−03 3.82E−04 5.32E−05 2.60E−04 1.71E−05 1.09E−05 2.01E−06 S1-3

8.84E−05 1.04E−04 1.65E−04 2.29E−05 7.00E−06 2.56E−06 S4

0.25 0.022 0.023 1.95E−03 3.47E−03 2.63E−03 4.17E−04 5.37E−05 6.31E−05 1.45E−04 5.75E−05 1.51E−05 3.89E−06 5.89E−07 1.35E−07 S5

6.37E−04 3.19E−06 8.97E−06 2.75E−06 S6

6.17E−04 5.20E−05 1.11E−05 1.43E−06 S7

1.76 0.23 0.23 0.029 0.029 0.029 3.76E−03 4.84E−04 4.84E−04 4.84E−04 4.84E−04 6.23E−05 8.02E−06 1.03E−06 1.33E−07 S8

0.39 0.056 0.075 7.87E−03 3.95E−03 2.39E−03 2.12E−03 3.82E−04 1.04E−04 5.32E−05 2.29E−05 7.00E−06 2.56E−06 2.01E−06 S9, rec

0.39 0.056 0.075 3.95E−03 2.34E−03 2.12E−03 3.82E−04 5.32E−05 2.29E−05 1.04E−5 2.56E−06 3.1E−6 S9, cal

0.39 0.028 0.026 2.00E−03 2.19E−03 2.19E−03 3.24E−04 2.75E−05 2.69E−05 6.76E−05 2.57E−05 4.57E−06 8.91E−07 2.04E−07 6.61E−08 S10

2.55E−02 1.07E−02 1.35E−03 S11

0.084 0.083 2.37E−02 2.55E−02 2.60E−02 6.34E−03 7.97E−04 7.71E−04 1.75E−03 7.38E−04 1.44E−04 2.28E−05 3.41E−06 5.77E−07 S11, cal

0.41 0.053 0.092 8.27E−03 2.16E−03 9.80E−03 1.55E−03 4.94E−04 6.63E−04 8.75E−04 1.65E−03 1.97E−04 7.41E−05 2.08E−05 3.55E−06 S12,S13

0.38 0.054 0.073 7.27E−03 3.90E−03 3.71E−04 1.01E−04 1.98E−06 S12, regression Rordorf data

S3

Table S2. Liquid phase water solubilities (SW, mol m−3) at 293-299 K (mol m−3) for dibenzodioxin (DD) and chlorinated derivatives of DD.

Bold=LDV value, no background=calculated or recommended value, grey background=measured value.


28- DCDD

124-TrCDD

1234-TCDD

1237-TeCDD

1368- TeCDD

2378-TeCDD

12347- PeCDD

123478- HxCDD


- - - - - - - - 1.15E−04 1.48E−04 - 8.77E−05 1.55E−05 1.93E−05 1.59E−05 S14

1.18E−4 1.48E−4 8.78E−5 1.54E−5 1.92E−5 1.59E−5 S14

- - - - - - - - 7.69E−05 1.48E−04 - 6.98E−05 2.00E−05 - 1.59E−05 S15,S16

3.21E−02 8.86E−03 5.63E−03 1.16E−03 4.87E−04 1.13E−03 5.54E−04 1.18E−04 - - - - - - - S17

3.43E-02 - 6.47E−03 - - - - 8.72E−05 - - - - - - 2.94E−06 S17

3.43E−02 - 6.47E−03 - - - - 8.72E-05 - - - - - - 2.94E−06 S18

- - 5.21E−03 2.66E−03 - - - - - - 5.69E−04 - - - 1.15E-05 S19

- - - - - - - - 2.00E−04 - - 1.21E−04 2.77E−05 2.06E−05 - S20

3.24E−02 - 1.08E−02 - - - - 4.34E−05 6.98E−05 - - 1.39E−04 1.11E−05 1.11E−04 - S21

2.32E−02 7.70E−03 1.25E−02 2.21E−03 1.81E−03 3.65E−03 7.03E−04 2.61E−04 2.44E−04 1.67E−04 4.21E−05 6.54E−05 8.66E−06 2.97E−06 3.03E−07 S22


- - - - - - - - - - 1.51E−04 - 4.49E−06 8.47E−07 1.14E−08 S7

0.11 0.022 0.022 0.0047 0.0047 0.0047 9.83E−04 2.07E−04 2.07E−04 2.07E−04 2.07E−04 4.35E−05 9.15E−06 1.92E−06 4.05E−07 S8

3.29E−02 8.85E−03 5.98E−03 1.16E−03 4.88E−04 1.13E−03 6.21E−04 1.02E−04 1.15E−04 1.48E−04 1.59E−05 8.62E−05 1.55E−05 1.93E−5 2.93E−06 S9, rec

3.41E−02 9.09E−03 5.98E−03 1.21E−03 4.69E−04 1.09E−03 6.22E−04 1.43E−04 - - - - - - - S9, calc



0.010-0.012

2.80E−03-3.07E−03

2.27E−03-2.73E−03

2.21E−03-3.27E−03

8.46E−04-1.14E−03

1.08E−03-1.15E−03

4.24E−04-4.98E−04

2.55E−04-3.44E−04

1.22E−04-1.4E−04

1.13E−04-1.70E−04

1.22E−04-1.94E−04

7.34E−05-8.24E−05

2.23E−05- 3.69E−05

1.56E−05-2.36E−05

8.93E−06-1.74E−05

S24

S4

Table S3. Logarithm of octanol-water partition coefficients (log10 KOW) for dibenzodioxin (DD) and chlorinated derivatives of DD. Bold=LDV

value, no background=calculated or recommended value, grey background=measured value.


28- DCDD

124-TCDD

1234-TCDD

1237-TCDD

1368- TCDD

2378-TCDD

12347- PCDD

123478- HxCDD


4.31- 4.59

4.97- 5.25

5.36- 5.71 - 6.28-

6.72 - 7.40- 7.77

8.65- 8.97

8.19- 8.81

8.72- 9.43 - 9.39-

10.05 10.22- 10.89

11.03-11.98

11.82- 13.08

S25

4.01- 4.34

4.52- 4.91

5.00- 5.45 - 5.86-

6.39 - 6.86- 7.45

8.02- 8.64

7.58- 8.19

8.08- 8.70 - 8.64-

9.48 9.19- 10.40 9.69-11.38 10.07-

12.26 S15

4.20 4.75 5.08 - 5.75 - 6.45 7.18 6.91 7.20 7.02 7.44 7.79 8.20 8.60 S26

4.37 - 4.94 - - - - 6.20 - - - - - - 7.59 S27

4.26- 4.65 - 4.69-

5.47 - - - - 5.80- 7.70 - - - - - - 7.33-10.56 S27

4.18 - 4.94 - - - - 6.86 - - - - - - 7.83 S28

4.14- 4.70 - 4.79-

5.14 - - - - 5.91- 7.70 - - - - - - 7.46-10.56 S28

4.37 5.30 4.94 - - - 5.57 6.20 - - - - - - 7.59 S17

- - 5.47 6.23 - - - - - - 7.70 - - - 10.56 S19

4.65 5.47 5.47 - 6.23 - 6.97 7.70 7.70 7.70 - - 9.13 9.85 10.56 S29

- - - - - - - - - - 7.10 - 7.30 8.00 8.20 S30

4.49 5.17 5.10 5.77 5.68 5.68 6.29 6.92 6.91 6.64 6.96 7.39 7.94 8.40 - S5

- - - - - - - - - - 7.15 - 7.90 8.37 9.31 S7

4.28 4.75 4.75 5.23 5.23 5.23 5.71 6.18 6.18 6.18 6.18 6.66 7.14 7.61 8.09 S8

4.72 5.15 5.15 5.58 5.58 5.58 6.01 6.44 6.44 6.44 6.44 6.87 7.30 7.73 8.16 S31

4.66 5.19 4.87 5.74 5.68 5.64 6.27 6.44 6.81 6.70 6.66 7.01 7.63 8.05 8.45 S32

4.15 4.99 5.01 5.80 5.77 5.77 6.34 7.04 7.05 6.79 7.06 7.53 7.94 8.27 8.48 S10

- 4.73- 5.28

5.05- 5.18

5.51- 5.67 5.31-5.60 5.34-

5.75 5.89- 6.16

6.29- 6.58

6.29- 6.34

6.13- 6.51

6.28- 6.49

6.38- 6.76

7.12- 7.25

7.43- 8.18 - S33

4.69 5.04 5.16 5.63 5.60 5.60 5.95 6.53 6.66 6.57 6.67 7.07 7.56 8.17 8.64 S23

S5

Table S4. Dimensionless Henry´s law constants (KAW) for dibenzodioxin (DD) and chlorinated derivatives of DD. Bold=LDV value, no

background=calculated or recommended value, grey background=measured value)


28- DCDD

124-TCDD

1234-TCDD

1237-TCDD

1368- TCDD

2378-TCDD

12347- PCDD

123478- HxCDD


- - - - - - - - - 2.78E−03 - - - - - S15

4.96E−03 3.38E−03 5.98E−03 2.67E−03 3.27E−03 8.60E−04 1.55E−3 1.52E−03 3.11E−04 2.87E−04 6.58E−4-4.17E−3 1.07E−04 1.82E−03 5.37E−05 2.76E−04 S17


- - - - 2.41E−03 - 1.46E−3 8.15E−04 - - - - - - - S34




S6

Table S5. Logarithm of octanol-air partition coefficients (log10 KOA) for dibenzodioxin (DD) and chlorinated derivatives of DD. Bold=LDV

value, no background=calculated or recommended value, grey background=measured value


28- DCDD

124-TrCDD

1234-TCDD

1237-TCDD

1368- TCDD

2378-TCDD

12347- PCDD

123478- HxCDD


- - - - - - - 9.41 - - - - - 11.55 - S35

- - - - - - - - - - 9.70 - 11.50 - 10.8 S36

6.45 7.14 7.14 7.84 7.84 7.84 8.53 9.22 9.22 9.22 9.22 9.91 10.6 11.3 12.0 S8

- 7.86 - - 8.36 8.36 - 9.7 - - 10.05 10.67 11.11 11.42 - S37

- 8.34 - - 8.67 8.65 - 9.86 - - 9.91 10.32 10.88 10.73 - S37

- 7.88 - 8.37 8.40 8.41 9.11 9.67 9.76 9.70 9.89 10.37 11.07 11.55 - S38

7.29 7.86 7.87 8.50 8.48 8.48 8.97 9.64 9.94 9.38 9.95 10.42 10.95 11.45 12.05 see footnote*

* Calculated fromS37and GC-RI fromS39.

S7

Table S6. Liquid phase vapor pressures at 298 K (P, Pa) for dibenzofuran (DF) and chlorinated derivatives of DF. Bold=LDV value, no

background=calculated or recommended value, grey background=measured value.

DF 2-MCDF

3-MCDF

23-DCDF

27-DCDF

28-DCDF

238-TrCDF

1234-TCDF

1237-TCDF

1368-TCDF

2378-TCDF

12347-PCDF

23478-PCDF

123478-HxCDF

1234678-HpCDF

1234789-HpCDF OCDF Reference

1.19 - - - - - - - - - - - - 4.64E−5 5.67E−5 - 1.26E−6 S3,4

- 0.07 0.049 0.010 - 0.013 0.001 3.25E−4 3.28E−4 3.24E−4 3.07E−4 - 7.05E−5 1.68E−5 5.23E−6 1.57E−5 S4

- - - - - - - - - - 2E−4 - 1.74E−5 3.1E−6 - - - S40

0.12 0.87 0.49 0.028 0.050 0.042 3.6E−3 6.76E−4 7.08E−4 3.24E−4 3.71E−4 1.20E−4 5.50E−5 1.38E−5 2.51E−6 6.61E−7 1.82E−7 S5

- - - - - - - - - - 7.51E−4 - 1.53E−4 6.05E−5 1.83E−5 - - S6

- - - - - - - - - - 7.39E−4 - 1.91E−5 7.13E−5 5.54E−5 7.86E−6 1.3E−06 S7

1.92 0.23 0.23 0.030 0.030 0.030 0.0039 4.98−04 4.98−04 4.98−04 4.98−04 6.41E−05 6.41E−05 8.26E−06 1.06E−06 1.06E−06 1.37E−07 S8

1.01 - - - - 0.013 - - - - - - - - - - 1.22E−6 S9, rec and cal

- - - - - 0.035 - - - - 0.0026 - 0.0013 - - - - S11

- 0.20 0.21 0.038 0.042 0.040 7.1E−3 1.5E−3 1.7E−3 1.2E−3 1.1E−3 2.8E−4 1.7E−4 4.29E−5 7.90E−6 3.64E−6 8.85E−7 S11

0.17 0.17 0.01 0.012 0.012 9.12E−4 1.17E−4 1.41E4 2.5E−4 8.91E−5 1.91E−5 1.15E−5 3.24E−6 9.33E−7 5.75E−7 2.88E−7 S41

1.31 - - - - 6.76E−3 - - - - - - - - - - 3.04E−6 S12, regression Rordorf data

1.17 0.17 0.115 0.033 0.037 0.012 4.33E−3 1.35E−3 1.33E−3 1.44e−3 1.55E−3 2.67E−4 2.82E−4 5.73E−5 1.22E−5 3.54E−5 1.12E−6 S12,S13

S8

Table S7. Liquid phase water solubilities at 293-298 K (SW, mol m−3) for dibenzofuran (DF) and chlorinated derivatives of DF. Bold=LDV value,

no background=calculated or recommended value, grey background=measured value)

DF 2-MCDF

3-MCDF

23-DCDF

27-DCDF

28-DCDF

238-TrCDF

1234-TCDF

1237-TCDF

1368-TCDF

2378-TCDF

12347-PCDF

23478-PCDF

123478-HxCDF

1234678-HpCDF

1234789-HpCDF OCDF Reference

0.086 2.02E−3 6.59E−6 S18

0.042 1.37E−2 1.77E−3 3.05E−4 2.93E−5 8.76E−6 S19

2.11E−4 1.40E−4 1.15E−5 2.90E−6 S42

0.049 6.01E−3 2.67E−4 8.80E−5 1.57E−5 3.36E−5 7.80E−7 S22

0.371 0.058 0.060 6.31E−3 9.77E−3 8.91E−3 1.07E−3 2.34E−4 2.63E−4 6.92E−4 1.35E−4 5.25E−5 5.25E−5 3.16E−6 1.74E−6 6.31E−7 2.29E−7 S5

1.69E−3 4.30E−4 2.95E−5 3.03E−6 4.37E−6 3.01E−7 S7

0.11 0.023 0.023 0.0048 0.0048 0.0048 1.00E−3 2.11E−4 2.11E−4 2.11E−4 2.11E−4 4.45E−5 4.45E−5 9.35E−6 1.97E−6 1.97E−6 4.14E−7 S8

0.093-0.096 2.03E−3 6.6E−6-

1.25E−5 S9, rec and

cal

0.021 0.021 3.02E−3 3.31E−3 3.16E−3 4.79E−4 1.00E−4 1.15E−4 2.04E−4 7.94E−5 2.19E−5 1.41E−5 4.37E−6 1.20E−6 6.92E−7 2.63E−7 S41

0.025 8E−04 3.47E−05 1.55E−5 2.88E−6 1.41E−6 1.02E−6 2.51E−7 S23

9.18E−3 9.61E−3

4.52E−3 5.19E−3

2.88E−3 3.71E−3

1.96E−3 2.77E−3

7.5E−3 1.1E−3

3.10E−3 3.38E−3

3.74E−4 3.83E−4

3.63E−4 4.78E−4

9.84E−5 7.91E−5

1.03E−4 1.40E−4

8.45E−5 1.19E−4

3.72E−5 4.58E−5

1.97E−5 2.85E−5

8.64E−5 1.37E−5

3.68E−6 5.84E−6

1.24E−6 1.75E−5

1.18E−6 2.20E−6

S24

S9

Table S8. Logarithm of octanol-water partition coefficients (log10 KOW) for dibenzofuran (DF) and chlorinated derivatives of DF. Bold=LDV


DF 2-

MCDF 3-

MCDF 23-

DCDF 27-

DCDF 28-

DCDF 238-

TrCDF 1234-TCDF

1237-TCDF

1368-TCDF

2378-TCDF

12347-PCDF

23478-PCDF

123478-HxCDF

1234678HpCDF

1234789HpCDF OCDF Reference

3.91-4.18 - - - -

5.56-6.16 - - - - - - - - - -

12.54-13.93

S25

3.92 - - - - 5.30 - - - - 5.82 - - - - - 8.78 S26

4.31 - - - - 5.44 - - - - - - - - - - 7.97 S27

4.04-4.12 - - - -

4.91-5.65 - - - - - - - - - -

6.94-9.96

S27

3.86-4.57 - - - -

4.92-5.65 - - - - - - - - - -

7.05-9.99

S28

- - - - - - - 6.17 - 6.37 6.53 6.53 6.92 - 7.92 - - s43

- 4.90 - - 5.65 - - - - - 7.10 - 7.82 - 9.25 - 9.96 S19

- - - - - - - - - 7.7 - 7.6 7.7 8.1 6.9 7.6 S30

3.68 4.37 4.35 5.11 5.02 5.04 5.76 6.34 6.31 6.06 6.46 6.89 7.11 7.53 8.01 8.23 8.60 S5

- - - - - - - - - 6.58 - 7.54 8.07 7.99 8.62 S7

4.26 4.75 4.75 5.22 5.22 5.22 5.70 6.18 6.18 6.18 6.18 6.65 6.65 7.13 7.61 7.61 8.08 S8

4.50 - - - - 5.36 - 6.21 - 6.21 6.21 6.65 6.65 7.08 7.51 - 7.94 S31

- - - - - - - - - 6.23 - 6.76 7.18 7.48 7.62 7.99 S32

- 5.15 5.15 5.43 5.41 5.42 5.75 6.07 6.04 5.92 6.13 6.45 6.56 6.92 7.37 7.60 8.03 S41

3.90 - - - - 5.01 - - - - 6.25 - 6.76 7.33 7.78 7.80 8.33 S23

S10

Table S9. Dimensionless Henry´s law constants (KAW) for dibenzofuran (DF) and chlorinated derivatives of DF. Bold=LDV value, no

background=calculated or recommended value, grey background=measured value)

DF 2-MCDF

3-MCDF

23-DCDF

27-DCDF

28-DCDF

238-TrCDF

1234-TCDF

1237-TCDF

1368-TeCDF

2378-TCDF

12347-PCDF

23478-PCDF

123478-HxCDF

1234678HpCDF


- - - - - - - - - - - - - - - - 4.04E−5 S44

- - - - - - - - - - 6.86E−4 - - - - - - S45

8.63E−3 3.68E−3 3.21E−3 1.76E−3 2.02E−3 1.84E−3 1.31E−3 1.11E−3 1.04E−3 6.55E−4 1.09E−3 9.04E−4 1.04E−3 7.69E−4 5.70E−4 4.04E−4 3.13E−4 S5

6.59E−3 3.96E−3 3.96E−3 2.41E−3 2.41E−3 2.41E−3 1.47E−3 8.95E−4 8.95E−4 8.95E−4 8.95E−4 5.45E−4 5.45E−4 3.32E−4 2.02E−4 2.02E−4 1.23E−4 S8

− 4.13E−3 4.13E−3 1.93E−3 1.98E−3 1.93E−3 1.04E−3 7.01E−4 7.18E−4 8.24E−4 6.70E−4 5.44E−4 5.20E−4 5.08E−4 5.70E−4 6.40E−4 8.63E−4 S41

4.89E−3 - - - - 1.58E−3 - - - - 5.58E−4 - 2.57E−4 2.04E−4 1.03E−4 1.27E−4 8.18E−5 S23

S11

Table S10. Logarithm of octanol-air partition coefficients (log10 KOA) for dibenzofuran (DF) and chlorinated derivatives of DF. Bold=LDV


DF 2-MCDF

3-MCDF

23-DCDF

27-DCDF

28-DCDF

238-TrCDF

1234-TeCDF

1237-TeCDF

1368-TeCDF

2378-TeCDF

12347-PeCDF

23478-PeCDF

123478-HxCDF

1234678HpCDF


6.42 7.13 7.13 7.83 7.83 7.83 8.52 9.21 9.21 9.21 9.21 9.90 9.90 10.59 11.28 11.28 11.98 S8

10.02 S37

10.281 S38

10.261 S38

7.17 7.78 7.78 8.34 8.32 8.33 9.44 9.71 9.19 9.82 10.22 10.37 10.77 10.63 11.43 11.90 see footnote*

* Calculated fromS37 and GC-RI fromS46

S12

Table S11. Internal energy of phase change (ΔU, J mol-1) for dibenzodioxin (DD),

dibenzofuran (DF) and chlorinated derivatives of DD and DF. No background =calculated

from reported data or measurement, grey background =our estimate. No data exist for ∆UO

and ∆UOW.

∆UA ∆UW ∆UAW ∆UOA

Dibenzodioxin 65730a 22738e - −57963i

1-MCDD 73797 a 14169 e - −63778h

2-MCDD 75677 a 31231 e - −61195 i

2,3-DCDD 75800 a 20945 e - −64706 i

2,7-DCDD 70408 a 15615 e - −71478 h

2,8-DCDD 85196b 15643 e - −71478 h

1,2,4-TrCDD 82391 a 8205 e - −67314 i

1,2,3,4-TCDD 88414 a 10245 e - −86078 h

1,2,3,7-TCDD 95458 a 122 e - −97035 i

2,3,7,8-TCDD 91975 a 0f - −95078 h

1,3,6,8-TCDD 78097 a 0 f - −69578 i

1,2,3,4,7-PCDD 100093 a 2422 e - −106478 h

1,2,3,4,7,8-HxCDD 103829 a −4877 e - −101178 h

1,2,3,4,6,7,8-HpCDD 108682 a −13577 e - −87578 h

OCDD 89658 a −20000 f - −84442 i

Dibenzofuran 78164c 31942c - −57274 i

2-MCDF 81585 d 28078g - −60703 i

3-MCDF 81528 d 28078 g - −60703 i

2,3-DCDF 86754 d 22378 g - −63820 i

2,7-DCDF 86715 d 22378 g - −63672 i

2,8-DCDF 86734 d 23169 g - −63754 i

2,3,8-TrCDF -k -k - -k

1,2,3,4-TCDF 94413 d 10878 g - −69906 i

1,2,3,7-TCDF 94337 d 10878 g - −69644 i

1,3,6,8-TCDF 94432 d 10878 g - −68545 i

2,3,7,8-TCDF 94413 d 10878 g 30592j −70366 i

1,2,3,4,7-PCDF 97057 d 5078 g - −72942 i

2,3,4,7,8-PCDF 96981 d 5078 g 23815 j −102580i

1,2,3,4,7,8-HxCDF 98723 d −622 g 20063 j −107731 i

1,2,3,4,6,7,8-HpCDF 99740 d −6422 g 12903 j −76535i 1,2,3,4,7,8,9-HpCDF 99721 d −6422 g 17459 j −80997i OCDF 102166 d −4800 20292 j −83638i

a calculated fromS12 andS13; b calculated according toS47; c value reported inS9; d calculated fromS11; e calculated from data inS9 andS20; f estimated from Fig 1 inS48; g calculated from ∆HL=∆HS−∆HF (∆HS fromS18, otherwise ∆HS is approximated to 45kJ/mol); h reported inS37; i estimated by RTI fromS39 andS46 according toS37; j value reported inS7; k data for 2,3,8-TrCDF is not available but can be estimated from QSPR regressions presented in Table 5 in the main text.

S13

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