Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland

Electronic Supplementary Material

The Effect of Pressure and Temperature on the Second-Order Derivatives of the Free
Energy Functions for Lower Alkanediols

Edward Zorębski

Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland

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Table ESM1

Molar isentropic compressibility (KS) calculated by the use of the acoustic method for 1,2-, and
1,3-propanediol, 1,2-, 1,3-, and 1,4-butanediol as well as 2-methyl-2,4-pentanediol at various temperatures (T) and pressures (p)

p (MPa) / KS (m3·PPa-1·mol-1) at T (K)
293.15 / 298.15 / 303.15 / 308.15 / 313.15 / 318.15
1,2-propanediol b
0.1a / 30.58 / 31.37 / 32.19 / 33.05 / 33.95
10 / 28.89 / 29.59 / 30.33 / 31.09 / 31.88
20 / 27.40 / 28.04 / 28.71 / 29.39 / 30.10
30 / 26.10 / 26.68 / 27.28 / 27.91 / 28.55
40 / 24.94 / 25.47 / 26.02 / 26.59 / 27.18
50 / 23.89 / 24.39 / 24.89 / 25.42 / 25.95
60 / 22.94 / 23.40 / 23.87 / 24.35 / 24.85
70 / 22.08 / 22.50 / 22.94 / 23.39 / 23.85
80 / 21.28 / 21.68 / 22.09 / 22.50 / 22.93
90 / 20.54 / 20.92 / 21.30 / 21.69 / 22.09
100 / 19.86 / 20.21 / 20.57 / 20.94 / 21.31
1,3-propanediol b
0.1a / 25.64 / 26.16 / 26.69 / 27.23 / 27.79 / 28.36
10 / 24.57 / 25.05 / 25.54 / 26.04 / 26.55 / 27.08
20 / 23.59 / 24.03 / 24.49 / 24.95 / 25.43 / 25.91
30 / 22.69 / 23.11 / 23.53 / 23.96 / 24.40 / 24.86
40 / 21.87 / 22.26 / 22.66 / 23.06 / 23.47 / 23.89
50 / 21.12 / 21.48 / 21.85 / 22.23 / 22.62 / 23.01
60 / 20.42 / 20.76 / 21.11 / 21.47 / 21.83 / 22.19
70 / 19.78 / 20.10 / 20.43 / 20.76 / 21.10 / 21.44
80 / 19.17 / 19.48 / 19.79 / 20.10 / 20.42 / 20.74
90 / 18.61 / 18.90 / 19.19 / 19.49 / 19.79 / 20.09
100 / 18.09 / 18.36 / 18.63 / 18.91 / 19.19 / 19.48

1,2-butanediol c
0.1a / 41.77 / 42.93 / 44.14 / 45.40 / 46.71
10 / 39.13 / 40.15 / 41.22 / 42.31 / 43.45
20 / 36.84 / 37.76 / 38.70 / 39.67 / 40.67
30 / 34.85 / 35.67 / 36.52 / 37.38 / 38.28
40 / 33.09 / 33.83 / 34.60 / 35.38 / 36.18
50 / 31.52 / 32.19 / 32.89 / 33.60 / 34.32
60 / 30.10 / 30.72 / 31.35 / 32.00 / 32.66
70 / 28.81 / 29.38 / 29.96 / 30.55 / 31.16
80 / 27.64 / 28.16 / 28.70 / 29.24 / 29.79
90 / 26.56 / 27.04 / 27.54 / 28.04 / 28.54
100 / 25.56 / 26.01 / 26.47 / 26.93 / 27.39
1,3-butanediol c
0.1a / 37.88 / 38.81 / 39.78 / 40.79 / 41.84 / 42.94
10 / 35.84 / 36.67 / 37.54 / 38.44 / 39.37 / 40.33
20 / 34.04 / 34.80 / 35.58 / 36.38 / 37.22 / 38.08
30 / 32.45 / 33.14 / 33.85 / 34.58 / 35.34 / 36.12
40 / 31.03 / 31.66 / 32.31 / 32.98 / 33.67 / 34.38
50 / 29.74 / 30.33 / 30.93 / 31.54 / 32.18 / 32.83
60 / 28.57 / 29.12 / 29.67 / 30.24 / 30.83 / 31.43
70 / 27.50 / 28.01 / 28.53 / 29.06 / 29.60 / 30.15
80 / 26.52 / 26.99 / 27.47 / 27.97 / 28.47 / 28.99
90 / 25.61 / 26.05 / 26.50 / 26.96 / 27.43 / 27.91
100 / 24.77 / 25.18 / 25.60 / 26.03 / 26.47 / 26.92
1,4-butanediol d
0.1a / 34.24 / 34.95 / 35.69 / 36.43 / 37.20
10 / 32.66 / 33.32 / 34.00 / 34.68 / 35.39
20 / 31.24 / 31.85 / 32.47 / 33.10 / 33.75
30 / 29.95 / 30.51 / 31.09 / 31.68 / 32.27
40 / 28.78 / 29.30 / 29.84 / 30.38 / 30.93
50 / 28.19 / 28.69 / 29.20 / 29.71
60 / 27.18 / 27.64 / 28.12 / 28.60
70 / 26.24 / 26.68 / 27.12 / 27.57
80 / 25.37 / 25.78 / 26.19 / 26.61
90 / 24.56 / 24.95 / 25.34 / 25.73
100 / 24.17 / 24.54 / 24.91
2-methyl-2,4-pentanediol e
0.1a / 80.97 / 83.56 / 86.25 / 89.03 / 91.91 / 94.89
10 / 74.45 / 76.68 / 78.98 / 81.35 / 83.79 / 86.30
20 / 69.02 / 70.97 / 72.97 / 75.03 / 77.14 / 79.30
30 / 64.45 / 66.18 / 67.94 / 69.75 / 71.59 / 73.48
40 / 60.53 / 62.07 / 63.64 / 65.24 / 66.87 / 68.54
50 / 57.10 / 58.49 / 59.90 / 61.33 / 62.79 / 64.27
60 / 54.08 / 55.33 / 56.61 / 57.90 / 59.22 / 60.55
70 / 51.38 / 52.53 / 53.69 / 54.86 / 56.05 / 57.25
80 / 48.96 / 50.01 / 51.07 / 52.14 / 53.22 / 54.31
90 / 46.77 / 47.74 / 48.71 / 49.69 / 50.68 / 51.67
100 / 44.78 / 45.67 / 46.57 / 47.47 / 48.37 / 49.28

a Calculated from direct measurements of density, speed of sound, and isobaric heat capacity at atmospheric pressure. b Calculated from data reported in Ref.[6]. c Calculated from data reported in Ref.[5]. d Calculated from data reported in Ref.[8]; At lower temperatures pressure range is limited due to freezing. e Calculated from data reported in Ref.[7]

Table ESM2

Molar isothermal compressibility (KT) calculated by the use of the acoustic method for 1,2-, and 1,3-propanediol, 1,2-, 1,3-, and 1,4-butanediol as well as 2-methyl-2,4-pentanediol at various temperatures (T) and pressures (p)

p (MPa) / T (m3·PPa-1·mol-1) at T (K)
293.15 / 298.15 / 303.15 / 308.15 / 313.15 / 318.15
1,2-propanediol b
0.1a / 34.7 / 35.7 / 36.7 / 3.78 / 38.9
10 / 32.8 / 33.7 / 34.5 / 3.55 / 36.4
20 / 31.1 / 31.8 / 32.7 / 3.35 / 34.4
30 / 29.5 / 30.3 / 31.0 / 3.18 / 32.5
40 / 28.2 / 28.9 / 29.5 / 3.02 / 30.9
50 / 27.0 / 27.6 / 28.2 / 2.89 / 29.5
60 / 25.9 / 26.4 / 27.0 / 2.76 / 28.2
70 / 24.9 / 25.4 / 25.9 / 2.65 / 27.1
80 / 24.0 / 24.4 / 24.9 / 2.55 / 26.0
90 / 23.1 / 23.6 / 24.0 / 2.45 / 25.0
100 / 22.3 / 22.7 / 23.2 / 2.36 / 24.1
1,3-propanediol b
0.1a / 28.7 / 29.3 / 29.9 / 30.5 / 31.2 / 31.9
10 / 27.5 / 28.0 / 28.6 / 29.2 / 29.8 / 30.4
20 / 26.3 / 26.9 / 27.4 / 27.9 / 28.5 / 29.1
30 / 25.3 / 25.8 / 26.3 / 26.8 / 27.3 / 27.8
40 / 24.4 / 24.8 / 25.3 / 25.8 / 26.2 / 26.7
50 / 23.5 / 23.9 / 24.4 / 24.8 / 25.3 / 25.7
60 / 22.7 / 23.1 / 23.5 / 23.9 / 24.4 / 24.8
70 / 22.0 / 22.3 / 22.7 / 23.1 / 23.5 / 23.9
80 / 21.3 / 21.6 / 22.0 / 22.4 / 22.8 / 23.1
90 / 20.6 / 21.0 / 21.3 / 21.7 / 22.0 / 22.4
100 / 20.0 / 20.4 / 20.7 / 21.0 / 21.4 / 21.7
1,2-butanediol c
0.1a / 47.5 / 48.9 / 50.3 / 51.7 / 53.3
10 / 44.5 / 45.6 / 46.9 / 48.2 / 49.5
20 / 41.8 / 42.9 / 44.0 / 45.1 / 46.3
30 / 39.5 / 40.5 / 41.5 / 42.5 / 43.5
40 / 37.5 / 38.4 / 39.3 / 40.2 / 41.1
50 / 35.7 / 36.5 / 37.3 / 38.1 / 39.0
60 / 34.1 / 34.8 / 35.5 / 36.3 / 37.1
70 / 32.6 / 33.2 / 33.9 / 34.6 / 35.3
80 / 31.2 / 31.8 / 32.5 / 33.1 / 33.8
90 / 30.0 / 30.6 / 31.1 / 31.7 / 32.3
100 / 28.8 / 29.4 / 29.9 / 30.5 / 31.0
1,3-butanediol c
0.1a / 42.5 / 43.6 / 44.8 / 46.0 / 47.3 / 48.6
10 / 40.2 / 41.2 / 42.2 / 43.3 / 44.4 / 45.6
20 / 38.1 / 39.0 / 40.0 / 40.9 / 41.9 / 43.0
30 / 36.3 / 37.1 / 38.0 / 38.8 / 39.7 / 40.7
40 / 34.6 / 35.4 / 36.2 / 37.0 / 37.8 / 38.7
50 / 33.2 / 33.9 / 34.6 / 35.3 / 36.1 / 36.9
60 / 31.8 / 32.5 / 33.1 / 33.8 / 34.5 / 35.3
70 / 30.6 / 31.2 / 31.8 / 32.5 / 33.1 / 33.8
80 / 29.5 / 30.0 / 30.6 / 31.2 / 31.8 / 32.4
90 / 28.4 / 28.95 / 29.5 / 30.1 / 30.6 / 31.2
100 / 27.5 / 28.0 / 28.5 / 29.0 / 29.5 / 30.1
1,4-butanediol d
0.1a / 38.3 / 39.1 / 40.0 / 40.8 / 41.7
10 / 36.5 / 37.2 / 38.0 / 38.8 / 39.6
20 / 34.8 / 35.5 / 36.3 / 37.0 / 37.7
30 / 33.4 / 34.0 / 34.7 / 35.4 / 36.1
40 / 32.0 / 32.6 / 33.3 / 33.9 / 34.5
50 / 31.4 / 31.9 / 32.5 / 33.1
60 / 30.2 / 30.7 / 31.3 / 31.9
70 / 29.1 / 29.6 / 30.2 / 30.7
80 / 28.1 / 28.6 / 29.1 / 29.6
90 / 27.2 / 27.7 / 28.1 / 28.6
100 / 26.8 / 27.2 / 27.6
2-methyl-2,4-pentanediol e
0.1a / 92.0 / 94.9 / 97.8 / 101 / 104 / 107
10 / 84.4 / 86.9 / 89.4 / 91.9 / 94.6 / 97.3
20 / 78.1 / 80.2 / 82.4 / 84.6 / 86.9 / 89.2
30 / 72.7 / 74.6 / 76.5 / 78.5 / 80.5 / 82.5
40 / 68.1 / 69.8 / 71.5 / 73.2 / 75.0 / 76.8
50 / 64.2 / 65.7 / 67.2 / 68.7 / 70.3 / 71.9
60 / 60.6 / 62.0 / 63.4 / 64.8 / 66.2 / 67.6
70 / 57.5 / 58.8 / 60.0 / 61.3 / 62.6 / 63.8
80 / 54.7 / 55.8 / 57.0 / 58.2 / 59.3 / 60.5
90 / 52.2 / 53.2 / 54.3 / 55.3 / 56.4 / 57.5
100 / 49.9 / 50.8 / 51.8 / 52.8 / 53.8 / 54.8

Table ESM3

Molar isobaric expansion (Ep) calculated by the use of the acoustic method for 1,2-, and 1,3-propanediol, 1,2-, 1,3-, and 1,4-butanediol as well as 2-methyl-2,4-pentanediol at various temperatures (T) and pressures (p)

p (MPa) / 108Ep (K-1·m3·mol-1) at T (K)
293.15 / 298.15 / 303.15 / 308.15 / 313.15 / 318.15
1,2-propanediol b
0.1a / 5.17 / 5.26 / 5.36 / 5.46 / 5.56
10 / 4.99 / 5.08 / 5.17 / 5.26 / 5.35
20 / 4.83 / 4.91 / 4.99 / 5.08 / 5.16
30 / 4.68 / 4.76 / 4.84 / 4.92 / 5.00
40 / 4.55 / 4.62 / 4.69 / 4.77 / 4.84
50 / 4.42 / 4.49 / 4.56 / 4.63 / 4.70
60 / 4.31 / 4.37 / 4.44 / 4.51 / 4.57
70 / 4.20 / 4.26 / 4.33 / 4.39 / 4.46
80 / 4.10 / 4.16 / 4.22 / 4.28 / 4.34
90 / 4.01 / 4.06 / 4.12 / 4.18 / 4.24
100 / 3.92 / 3.97 / 4.03 / 4.09 / 4.14
1,3-propanediol b
0.1a / 4.25 / 4.31 / 4.36 / 4.41 / 4.47 / 4.52
10 / 4.14 / 4.19 / 4.24 / 4.29 / 4.34 / 4.40
20 / 4.03 / 4.08 / 4.13 / 4.18 / 4.23 / 4.28
30 / 3.93 / 3.98 / 4.02 / 4.07 / 4.12 / 4.16
40 / 3.84 / 3.88 / 3.93 / 3.97 / 4.02 / 4.06
50 / 3.75 / 3.79 / 3.84 / 3.88 / 3.92 / 3.96
60 / 3.67 / 3.71 / 3.75 / 3.79 / 3.83 / 3.87
70 / 3.59 / 3.63 / 3.67 / 3.71 / 3.75 / 3.79
80 / 3.52 / 3.56 / 3.59 / 3.63 / 3.67 / 3.71
90 / 3.45 / 3.49 / 3.52 / 3.56 / 3.60 / 3.64
100 / 3.38 / 3.42 / 3.45 / 3.49 / 3.53 / 3.57
1,2-butanediol c
0.1a / 6.63 / 6.74 / 6.86 / 6.99 / 7.11
10 / 6.38 / 6.49 / 6.60 / 6.71 / 6.82
20 / 6.16 / 6.26 / 6.36 / 6.46 / 6.56
30 / 5.96 / 6.05 / 6.14 / 6.24 / 6.34
40 / 5.78 / 5.87 / 5.95 / 6.04 / 6.13
50 / 5.61 / 5.70 / 5.78 / 5.86 / 5.95
60 / 5.46 / 5.54 / 5.62 / 5.70 / 5.78
70 / 5.32 / 5.40 / 5.47 / 5.55 / 5.62
80 / 5.20 / 5.27 / 5.34 / 5.41 / 5.48
90 / 5.08 / 5.14 / 5.21 / 5.28 / 5.35
100 / 4.96 / 5.03 / 5.09 / 5.16 / 5.22
1,3-butanediol c
0.1a / 5.86 / 5.97 / 6.08 / 6.19 / 6.31 / 6.42
10 / 5.65 / 5.75 / 5.86 / 5.96 / 6.07 / 6.17
20 / 5.47 / 5.56 / 5.66 / 5.75 / 5.85 / 5.95
30 / 5.29 / 5.38 / 5.47 / 5.57 / 5.66 / 5.75
40 / 5.14 / 5.22 / 5.31 / 5.39 / 5.48 / 5.57
50 / 4.99 / 5.07 / 5.15 / 5.24 / 5.32 / 5.41
60 / 4.86 / 4.94 / 5.01 / 5.09 / 5.17 / 5.25
70 / 4.73 / 4.81 / 4.88 / 4.96 / 5.03 / 5.11
80 / 4.62 / 4.69 / 4.76 / 4.83 / 4.91 / 4.98
90 / 4.51 / 4.58 / 4.65 / 4.72 / 4.79 / 4.86
100 / 4.40 / 4.47 / 4.54 / 4.61 / 4.67 / 4.74
1,4-butanediol d
0.1a / 5.18 / 5.25 / 5.31 / 5.37 / 5.44 / 5.50
10 / 5.09 / 5.15 / 5.21 / 5.27 / 5.34
20 / 4.95 / 5.00 / 5.06 / 5.12 / 5.18
30 / 4.81 / 4.87 / 4.92 / 4.98 / 5.04
40 / 4.68 / 4.74 / 4.79 / 4.85 / 4.90
50 / 4.62 / 4.67 / 4.72 / 4.78
60 / 4.51 / 4.56 / 4.61 / 4.66
70 / 4.40 / 4.45 / 4.50 / 4.55
80 / 4.30 / 4.35 / 4.40 / 4.45
90 / 4.21 / 4.26 / 4.31 / 4.35
100 / 4.17 / 4.22 / 4.26
2-methyl-2,4-pentanediol e
0.1a / 9.87 / 9.98 / 10.1 / 10.2 / 10.3 / 10.4
10 / 9.36 / 9.45 / 9.54 / 9.63 / 9.73 / 9.82
20 / 8.91 / 8.99 / 9.07 / 9.15 / 9.23 / 9.31
30 / 8.51 / 8.58 / 8.65 / 8.72 / 8.80 / 8.87
40 / 8.16 / 8.23 / 8.29 / 8.35 / 8.42 / 8.48
50 / 7.85 / 7.91 / 7.96 / 8.02 / 8.08 / 8.14
60 / 7.56 / 7.62 / 7.67 / 7.73 / 7.78 / 7.84
70 / 7.31 / 7.36 / 7.41 / 7.46 / 7.51 / 7.56
80 / 7.07 / 7.12 / 7.17 / 7.22 / 7.27 / 7.32
90 / 6.85 / 6.90 / 6.95 / 6.99 / 7.04 / 7.09
100 / 6.65 / 6.69 / 6.74 / 6.79 / 6.84 / 6.89

Uncertainties of the molar properties reported in Tables ESM1 - 3

The relative combined standard uncertainty uc, r(KS) is uc, r(KS) = 0.0025 KS

The relative combined standard uncertainty uc, r(KT) is uc, r(KT) = 0.005 KT

The relative combined standard uncertainty uc, r(Ep) is uc, r(Ep) = 0.015Ep