Supplementary Information file
Topological Investigations of Excess Heat Capacities of Binary and Ternary
Liquid Mixtures Containing o-Chlorotoluene, Amides and Cyclohexane at
298.15, 303.15 and 308.15 K
V. K. Sharma · Rajni Dua · D. Sharma
1
Corresponding author. tel.: +91 9729071881
e-mail address: v_sharmachem58@rediffmail.com (V .K. Sharma)
1
Graph Theory
Excess Heat Capacities of Binary Mixtures
( )
The C pE
data of investigated binary mixtures were computed by assuming that (1 + 2)
12
mixtures formation may involve various processes as discussed in the manuscript. If 12 , 11 ,  22
/
and 12 are the interaction energy parameters for unlike contacts (1n–2n), enhance in randomness
and formation of non-random structures, respectively, then the change in heat capacities (DC p )
due to processes (ii), (iii) and (iv), respectively, are expressed [1–4] by
(DC p ) 
1
x1 x2 v2

i 1
(DC p )2 
 12  x111  x1 22 
2
xi vi
x1 x22 v2
 12/ 
2

i 1
(S1)
xi vi
(S2)
( )
vi is the molar volume of component i (i = 1 or 2). The total change in C pE
values is then
12
expressed by
( )
C pE
12
2
(
)
= å DC p =
i=1
i
x1x2 v2 é
/ ù
ë c12 + x1 c11 + x1 c 22 + x2 c12 û
2
å xi vi
(S3)
i=1
Singh et al. [2] have suggested that v2 / v1 = 31 / 32 ; consequently, Eq. S3 is reduced to
(C )
E
p
12
=
(
x1x2 3x1 / 3x 2
(
)
x1 + x2 x1 / x 2
3
3
)
éc + x c + x c + x c / ù
ë 12 1 11 1 22 2 12 û
(S4)
/
//
*
For THP (1) + NMF or DMF (2) mixtures, we assume that 12  12  12 and 11   22   ,
then Eq. S4 is then given as
(C )
E
p
12
=
(
x1x2 3x1 / 3x 2
(
)
x1 + x2 x1 / x 2
3
3
)
é(1+ x ) c // + 2x c * ù
2
12
1
ë
û
(S5)
In o-CT or THP (1) + cyclohexane (2) mixture formation, as cyclohexane exists as a monomer,
 22 = 0. Equation S4 is, therefore, expressed as
2
(C )
E
p
12
=
(
x1x2 3x1 / 3x 2
(
)
x1 + x2 x1 / x 2
3
3
)
éc + x c + x c / ù
ë 12 1 11 2 12 û
(S6)
**
We next assumed that, 12  11   ; consequently Eq. S7 is defined by
(C )
E
p
12
=
(
x1x2 3x1 / 3x 2
(
)
x1 + x2 x1 / x 2
3
3
)
é(1+ x ) c ** + x c / ù
1
2 12 û
ë
(S7)
Flory Theory
Excess heat capacities for binary and ternary mixtures were computed by differentiating Flory’s
expression for excess molar enthalpies [5–6] of binary and ternary mixtures with respect to the
temperature:
(S8)
(S9)
where
, Pi * ,  i and
(i = 1 or 2 or 3) represent characteristic volume, characteristic pressure,
thermal coefficient and reduced volume of pure component (i);
and  are the reduced volume
and thermal coefficient of the mixture and have the same significance as described elsewhere [5,
**
6]. The interaction energy parameters, 12** ,  23
, 13** of (1 + 2), (2 + 3) and (1 + 3) sub-binaries [7]
of the (1 + 2 + 3) ternary mixtures were assumed to be independent of temperature.
The Flory parameters for the studied liquids were taken from the literature [8–11].
**
However, Benson and D’Arcy [12] further assumed that the 12** ,  23
, 13** parameters for binary
 
and ternary mixtures were a function of temperature. Consequently, (CPE )12 and CPE
123
values for
binary and ternary mixtures are represented by Eqs. S10 and S11:
(S10)
3
(S11)
where
(S12)
(S13)
2
   xi i
(S14)
i 1
3
   xi i
(S15)
i 1
E
The V12E and V123
denote excess molar volumes of binary and ternary mixtures,
( )
respectively, and were taken from literature [7, 8, 10, 13, 14]. Such C pE
12
( )
and C pE
values
123
determined via Eqs. S10–S15 are listed in Tables S2 and S3. An assessment of data in Tables S2
( )
and S3 indicates that Flory’s theory correctly predicts the sign of C pE
12
( )
and C pE
values of
123
the studied binary and ternary mixtures except those for THP(1) + NMF or DMF(2), and o-CT
(1) + THP (2) + cyclohexane (3) mixtures. However, quantitative agreement is poor. The failure
( )
of this theory to correctly predict the sign of C pE
12
( )
and C pE
of THP(1) + NMF or DMF(2);
123
o-CT (1) + THP (2) + cyclohexane (3) mixtures may be due to strong interactions among unlike
molecules.
4
( )
Table S1 Measured heat capacities, C p
1
mix
( )
(J·K–1·mol–1), and excess heat capacities, C pE
(J·K–
12
·mol–1), data for various binary mixtures as a function of the mole fraction, x1, of component (1) at T =
(298.15, 303.15, and 308.15) K
x1
(C )
(C )
E
p 12
p mix
–1
–1
(J·K ·mol )
–1
x1
(C )
p mix
(J·K–1·mol–1)
–1
(J·K ·mol )
(C )
E
p 12
(J·K–1·mol–1)
Tetrahydropyran (1) + N-methylformamide (2)
T = 298.15 K
0.0959
127.36
0.97
0.5217
140.44
3.11
0.1326
128.65
1.32
0.5519
141.17
3.07
0.1654
129.79
1.62
0.5987
142.24
2.94
0.1987
130.93
1.90
0.6205
142.72
2.86
0.2387
132.26
2.21
0.6618
143.59
2.67
0.2619
133.02
2.37
0.7143
144.64
2.36
0.3192
134.83
2.70
0.7431
145.19
2.17
0.3417
135.51
2.81
0.7981
146.19
1.76
0.3765
136.54
2.95
0.8217
146.60
1.57
0.4129
137.58
3.05
0.8543
147.16
1.29
0.4567
138.78
3.12
0.8754
147.52
1.11
0.4976
139.84
3.13
0.9126
148.15
0.77
0.0959
128.66
1.19
0.5217
142.24
3.59
0.1326
130.03
1.60
0.5519
142.99
3.54
0.1654
131.23
1.94
0.5987
144.08
3.40
0.1987
132.43
2.26
0.6205
144.57
3.32
0.2387
133.82
2.60
0.6618
145.45
3.12
0.2619
134.60
2.77
0.7143
146.51
2.79
0.3192
136.47
3.14
0.7431
147.05
2.58
0.3417
137.18
3.26
0.7981
148.04
2.12
T = 303.15 K
5
0.3765
138.24
3.40
0.8217
148.44
1.91
0.4129
139.31
3.51
0.8543
148.98
1.59
0.4567
140.54
3.59
0.8754
149.32
1.38
0.4976
141.63
3.61
0.9126
149.91
0.98
0.0959
130.12
1.47
0.5217
144.06
3.91
0.1326
131.57
1.93
0.5519
144.84
3.87
0.1654
132.82
2.30
0.5987
145.98
3.75
0.1987
134.05
2.63
0.6205
146.50
3.68
0.2387
135.48
2.97
0.6618
147.43
3.49
0.2619
136.28
3.15
0.7143
148.55
3.19
0.3192
138.17
3.50
0.7431
149.12
2.99
0.3417
138.89
3.60
0.7981
150.15
2.53
0.3765
139.97
3.74
0.8217
150.57
2.31
0.4129
141.05
3.84
0.8543
151.11
1.97
0.4567
142.31
3.91
0.8754
151.44
1.73
0.4976
143.43
3.93
0.9126
151.99
1.27
T = 308.15 K
Tetrahydropyran (1) + N,N-dimethylformamide (2)
T = 298.15 K
0.0903
149.34
0.70
0.5593
152.25
3.11
0.1328
149.72
1.04
0.5916
152.27
3.09
0.1792
150.14
1.41
0.6214
152.25
3.04
0.2135
150.44
1.67
0.6661
152.17
2.91
0.2507
150.75
1.93
0.7004
152.07
2.77
0.2916
151.06
2.21
0.7418
151.89
2.55
0.3176
151.25
2.37
0.7983
151.56
2.16
0.3506
151.47
2.55
0.8165
151.44
2.01
0.3903
151.71
2.74
0.8410
151.25
1.80
0.4237
151.87
2.88
0.8943
150.78
1.28
0.4708
152.06
3.02
0.9163
150.56
1.03
0.5182
152.19
3.09
0.9387
150.33
0.78
6
T = 303.15 K
0.0903
151.34
0.86
0.5593
154.14
3.27
0.1328
151.74
1.22
0.5916
154.16
3.27
0.1792
152.15
1.59
0.6214
154.16
3.24
0.2135
152.43
1.85
0.6661
154.10
3.15
0.2507
152.72
2.11
0.7004
154.02
3.04
0.2916
153.01
2.36
0.7418
153.86
2.85
0.3176
153.18
2.51
0.7983
153.54
2.48
0.3506
153.38
2.69
0.8165
153.41
2.34
0.3903
153.59
2.87
0.841
153.21
2.12
0.4237
153.75
3.00
0.8943
152.69
1.55
0.4708
153.93
3.14
0.9163
152.43
1.28
0.5182
154.07
3.24
0.9387
152.14
0.97
0.0903
153.72
1.03
0.5593
156.34
3.45
0.1328
154.14
1.43
0.5916
156.36
3.46
0.1792
154.54
1.81
0.6214
156.36
3.45
0.2135
154.81
2.07
0.6661
156.32
3.38
0.2507
155.07
2.31
0.7004
156.24
3.29
0.2916
155.33
2.56
0.7418
156.09
3.12
0.3176
155.48
2.70
0.7983
155.76
2.77
0.3506
155.66
2.86
0.8165
155.62
2.62
0.3903
155.85
3.03
0.841
155.41
2.40
0.4237
155.98
3.15
0.8943
154.83
1.79
0.4708
156.15
3.29
0.9163
154.53
1.49
0.5182
156.27
3.39
0.9387
154.20
1.14
T = 308.15 K
Tetrahydropyran (1) + cyclohexane (2)
T = 298.15 K
0.0843
155.28
–0.22
0.5125
152.21
–0.54
0.1287
154.91
–0.31
0.5508
151.98
–0.53
0.1768
154.52
–0.39
0.5901
151.74
–0.51
7
0.2169
154.21
–0.44
0.6310
151.50
–0.49
0.2510
153.96
–0.48
0.6715
151.27
–0.46
0.2951
153.64
–0.51
0.7129
151.04
–0.42
0.3276
153.41
–0.53
0.7519
150.83
–0.39
0.3601
153.19
–0.54
0.7817
150.67
–0.35
0.3910
152.98
–0.55
0.8165
150.49
–0.31
0.4123
152.84
–0.55
0.8517
150.31
–0.26
0.4387
152.67
–0.56
0.8904
150.12
–0.20
0.4815
152.40
–0.55
0.9231
149.96
–0.15
0.0843
157.93
–0.20
0.5125
154.37
–0.52
0.1287
157.51
–0.28
0.5508
154.09
–0.51
0.1768
157.07
–0.36
0.5901
153.82
–0.49
0.2169
156.72
–0.41
0.6310
153.53
–0.47
0.2510
156.42
–0.44
0.6715
153.26
–0.44
0.2951
156.05
–0.48
0.7129
152.98
–0.40
0.3276
155.79
–0.50
0.7519
152.73
–0.36
0.3601
155.53
–0.51
0.7817
152.54
–0.33
0.3910
155.28
–0.52
0.8165
152.32
–0.29
0.4123
155.12
–0.53
0.8517
152.10
–0.24
0.4387
154.92
–0.54
0.8904
151.86
–0.18
0.4815
154.60
–0.53
0.9231
151.67
–0.13
0.0843
160.67
–0.18
0.5125
156.72
–0.49
0.1287
160.21
–0.25
0.5508
156.41
–0.48
0.1768
159.74
–0.33
0.5901
156.09
–0.46
0.2169
159.34
–0.38
0.6310
155.77
–0.44
0.2510
159.02
–0.41
0.6715
155.46
–0.41
0.2951
158.61
–0.45
0.7129
155.15
–0.37
0.3276
158.31
–0.47
0.7519
154.86
–0.33
0.3601
158.02
–0.48
0.7817
154.64
–0.29
T = 303.15 K
T = 308.15 K
8
0.3910
157.75
–0.49
0.8165
154.38
–0.25
0.4123
157.56
–0.50
0.8517
154.13
–0.21
0.4387
157.33
–0.51
0.8904
153.85
–0.16
0.4815
156.97
–0.50
0.9231
153.62
–-0.11
o-Chlorotoluene (1) + cyclohexane (2)
T = 298.15 K
0.0915
156.78
–1.30
0.5219
164.39
–3.23
0.1328
157.22
–1.77
0.5607
165.35
–3.12
0.1729
157.72
–2.16
0.6006
166.38
–2.98
0.2134
158.28
–2.49
0.6432
167.51
–2.79
0.2583
158.98
–2.79
0.6815
168.57
–2.59
0.2819
159.37
–2.92
0.7206
169.67
–2.35
0.3232
160.11
–3.10
0.7628
170.89
–2.06
0.3631
160.88
–3.22
0.8008
172.02
–1.78
0.3941
161.50
–3.28
0.8265
172.79
–1.57
0.4223
162.10
–3.31
0.8654
173.98
–1.25
0.4517
162.75
–3.31
0.9004
175.06
–0.94
0.4876
163.57
–3.28
0.9218
175.73
–0.75
0.0915
159.53
–1.17
0.5219
166.81
–3.04
0.1328
159.97
–1.61
0.5607
167.74
–2.93
0.1729
160.45
–1.98
0.6006
168.73
–2.79
0.2134
160.99
–2.30
0.6432
169.83
–2.60
0.2583
161.65
–2.59
0.6815
170.85
–2.40
0.2819
162.03
–2.72
0.7206
171.91
–2.16
0.3232
162.73
–2.90
0.7628
173.09
–1.88
0.3631
163.45
–3.02
0.8008
174.17
–1.60
0.3941
164.05
–3.08
0.8265
174.91
–1.41
0.4223
164.62
–3.11
0.8654
176.05
–1.10
0.4517
165.24
–3.12
0.9004
177.07
–0.82
0.4876
166.03
–3.09
0.9218
177.70
–0.64
T = 303.15K
9
T = 308.15 K
0.0915
162.37
–1.03
0.5219
169.22
–2.86
0.1328
162.80
–1.44
0.5607
170.10
–2.76
0.1729
163.26
–1.79
0.6006
171.05
–2.61
0.2134
163.76
–2.10
0.6432
172.10
–2.42
0.2583
164.38
–2.39
0.6815
173.08
–2.21
0.2819
164.72
–2.52
0.7206
174.11
–1.97
0.3232
165.37
–2.70
0.7628
175.24
–1.69
0.3631
166.05
–2.83
0.8008
176.28
–1.42
0.3941
166.61
–2.89
0.8265
176.98
–1.23
0.4223
167.14
–2.93
0.8654
178.06
–0.94
0.4517
167.72
–2.94
0.9004
179.02
–0.68
0.4876
168.47
–2.91
0.9218
179.61
–0.53
10
( )
E
Table S2 Comparison of measured excess heat capacities, C p
( )
of Flory’s theory with their corresponding C pE
, and values from appropriate equations
12
experimental values, at T = (298.15, 303.15, and
12
308.15) K for the various (1 + 2) mixtures as a function of x1 of component (1)
Properties
Mole fraction of component, x1
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
Tetrahydropyran (1) + N-methylformamide (2)
T = 298.15 K
(C )
E
p 12
(Exptl.)
1.02
1.90
2.58
3.02
3.17
2.95
2.45
1.70
0.90
(CPE )12 (Flory)
–0.15
–0.27
–0.36
–0.40
–0.41
–0.37
–0.33
–0.24
–0.13
T = 303.15 K
(C )
(C )
E
p 12
(Exptl.)
1.25
2.25
3.01
3.48
3.62
3.45
2.90
2.08
1.12
E
p 12
(Flory)
–0.15
–0.27
–0.36
–0.40
–0.41
–0.39
–0.33
–0.24
–0.13
T = 308.15 K
(C )
(C )
E
p 12
(Exptl.)
1.55
2.62
3.33
3.78
3.95
3.80
3.31
2.51
1.42
E
p 12
(Flory)
–0.15
–0.27
–0.36
–0.40
–0.41
–0.39
–0.33
–0.24
–0.13
Tetrahydropyran (1) + N,N-dimethylformamide (2)
T = 298.15 K
(C )
(C )
E
p 12
(Exptl.)
0.79
1.55
2.24
2.77
3.07
3.09
2.79
2.17
1.20
E
p 12
(Flory)
–0.14
–0.25
–0.33
–0.38
–0.38
–0.36
–0.31
–0.23
–0.12
T = 303.15 K
(C )
(C )
E
p 12
(Exptl.)
0.94
1.76
2.40
2.93
3.22
3.24
3.02
2.49
1.48
E
p 12
(Flory)
–0.14
–0.25
–0.33
–0.37
–0.38
–0.35
–0.31
–0.23
–0.12
T = 308.15 K
11
(C )
(C )
E
p 12
(Exptl.)
1.13
1.95
2.62
3.08
3.39
3.44
3.25
2.77
1.72
E
p 12
(Flory)
–0.13
–0.25
–0.32
–0.37
–0.38
–0.35
–0.30
–0.22
–0.12
Tetrahydropyran (1) + cyclohexane (2)
T = 298.15K
(C )
(C )
E
p 12
(Exptl.)
–0.26
–0.42
–0.51
–0.55
–0.56
–0.51
–0.43
–0.33
–0.19
E
p 12
(Flory)
–0.25
–0.41
–0.52
–0.58
–0.59
–0.56
–0.48
–0.37
–0.22
T = 303.15 K
(C )
(C )
E
p 12
(Exptl.)
–0.23
–0.39
–0.48
–0.53
–0.54
–0.49
–0.40
–0.31
–0.17
E
p 12
(Flory)
–0.25
–0.41
–0.52
–0.58
–0.59
–0.56
–0.48
–0.37
–0.22
T = 308.15 K
(C )
(C )
E
p 12
(Exptl.)
–0.21
–0.35
–0.44
–0.50
–0.51
–0.46
–0.38
–0.28
–0.14
E
p 12
(Flory)
–0.25
–0.41
–0.52
–0.58
–0.59
–0.56
–0.48
–0.37
–0.22
o-Chlorotoluene (1) +cyclohexane (2)
T =298.15K
(C )
(C )
E
p 12
(Exptl.)
–1.38
–2.40
–3.08
–3.32
–3.25
–2.92
–2.45
–1.78
–0.96
E
p 12
(Flory)
–0.11
–0.17
–0.21
–0.23
–0.23
–0.22
–0.19
–0.15
–0.10
T = 303.15 K
(C )
(C )
E
p 12
(Exptl.)
–1.25
–2.21
–2.86
–3.13
–3.07
–2.75
–2.25
–1.60
–0.84
E
p 12
(Flory)
–0.11
–0.17
–0.20
–0.22
–0.23
–0.21
–0.19
–0.15
–0.09
T = 308.15 K
(C )
(C )
E
p 12
(Exptl.)
–1.12
–1.96
–2.65
–2.96
–2.89
–2.57
–2.10
–1.40
–0.70
E
p 12
(Flory)
–0.11
–0.16
–0.20
–0.22
–0.22
–0.21
–0.18
–0.14
–0.09
12
( )
Table S3 Comparison of experimental C pE
data for the studied ternary mixtures with values
123
evaluated from Flory’s theory at T = (298.15, 303.15, and 308.15) K
x1
x2
(C )
E
p 123
(J·K–1·mol–1)
Exptl.
Flory
o-Chlorotoluene (1) + tetrahydropyran (2) + N-methylformamide (3)
T = 298.15 K
0.1046
0.8407
1.66
0.09
0.1178
0.8208
1.93
0.09
0.1343
0.8002
2.22
0.09
0.1636
0.7601
2.83
0.09
0.1795
0.7409
3.13
0.10
0.1987
0.7165
3.53
0.10
0.2118
0.7009
3.79
0.10
0.2677
0.6389
4.77
0.12
0.2897
0.6123
5.17
0.12
0.3094
0.5926
5.42
0.13
0.3289
0.5712
5.68
0.13
0.3517
0.5509
5.86
0.14
0.3693
0.5347
5.98
0.14
0.3882
0.5172
6.08
0.15
0.4059
0.4982
6.18
0.15
0.4283
0.4766
6.22
0.15
0.4558
0.4521
6.19
0.16
0.4691
0.4389
6.17
0.16
0.4897
0.4198
6.08
0.16
0.5075
0.4065
5.95
0.17
0.5281
0.3872
5.80
0.17
0.5474
0.3658
5.66
0.16
0.5785
0.3356
5.36
0.16
13
0.6138
0.3006
4.96
0.15
0.6316
0.2802
4.75
0.14
0.6571
0.2548
4.44
0.14
0.6746
0.2362
4.23
0.13
0.6904
0.2279
4.00
0.13
0.7382
0.1952
3.32
0.14
0.7562
0.1832
3.05
0.14
0.7985
0.1488
2.50
0.13
0.8172
0.1298
2.30
0.12
0.1046
0.8407
1.80
0.09
0.1178
0.8208
2.09
0.09
0.1343
0.8002
2.40
0.10
0.1636
0.7601
3.08
0.10
0.1795
0.7409
3.42
0.10
0.1987
0.7165
3.87
0.11
0.2118
0.7009
4.16
0.11
0.2677
0.6389
5.29
0.13
0.2897
0.6123
5.74
0.13
0.3094
0.5926
6.04
0.13
0.3289
0.5712
6.33
0.14
0.3517
0.5509
6.54
0.15
0.3693
0.5347
6.68
0.15
0.3882
0.5172
6.79
0.16
0.4059
0.4982
6.90
0.16
0.4283
0.4766
6.94
0.16
0.4558
0.4521
6.89
0.17
0.4691
0.4389
6.85
0.17
0.4897
0.4198
6.74
0.17
0.5075
0.4065
6.59
0.18
0.5281
0.3872
6.40
0.18
T = 303.15 K
14
0.5474
0.3658
6.22
0.17
0.5785
0.3356
5.84
0.17
0.6138
0.3006
5.36
0.16
0.6316
0.2802
5.11
0.15
0.6571
0.2548
4.74
0.14
0.6746
0.2362
4.50
0.13
0.6904
0.2279
4.24
0.14
0.7382
0.1952
3.49
0.15
0.7562
0.1832
3.20
0.15
0.7985
0.1488
2.61
0.14
0.8172
0.1298
2.40
0.13
0.1046
0.8407
1.97
0.10
0.1178
0.8208
2.29
0.10
0.1343
0.8002
2.62
0.10
0.1636
0.7601
3.35
0.10
0.1795
0.7409
3.72
0.11
0.1987
0.7165
4.22
0.11
0.2118
0.7009
4.54
0.11
0.2677
0.6389
5.80
0.13
0.2897
0.6123
6.31
0.13
0.3094
0.5926
6.64
0.14
0.3289
0.5712
6.97
0.14
0.3517
0.5509
7.21
0.15
0.3693
0.5347
7.37
0.16
0.3882
0.5172
7.49
0.16
0.4059
0.4982
7.60
0.16
0.4283
0.4766
7.64
0.17
0.4558
0.4521
7.58
0.17
0.4691
0.4389
7.53
0.17
0.4897
0.4198
7.39
0.17
T = 308.15 K
15
0.5075
0.4065
7.21
0.18
0.5281
0.3872
6.99
0.18
0.5474
0.3658
6.76
0.18
0.5785
0.3356
6.31
0.17
0.6138
0.3006
5.73
0.16
0.6316
0.2802
5.44
0.15
0.6571
0.2548
5.01
0.15
0.6746
0.2362
4.74
0.14
0.6904
0.2279
4.46
0.14
0.7382
0.1952
3.64
0.15
0.7562
0.1832
3.33
0.15
0.7985
0.1488
2.70
0.14
0.8172
0.1298
2.50
0.13
o-Chlorotoluene (1) + tetrahydropyran (2) + N,N-dimethylformamide (3)
T = 298.15 K
0.0896
0.8436
2.02
0.01
0.1045
0.8203
2.39
0.01
0.1257
0.8012
2.63
0.01
0.1502
0.7587
3.34
0.01
0.1701
0.7362
3.64
0.01
0.1872
0.7145
3.95
0.01
0.2034
0.6987
4.12
0.01
0.2216
0.6701
4.56
0.00
0.2511
0.6501
4.58
0.03
0.2734
0.6318
4.63
0.04
0.2942
0.6101
4.79
0.05
0.3154
0.5911
4.84
0.06
0.3597
0.5508
4.91
0.07
0.3812
0.5217
5.23
0.06
0.4027
0.5002
5.30
0.07
0.4389
0.4628
5.42
0.08
16
0.4588
0.4583
4.95
0.07
0.4995
0.4212
4.87
0.09
0.5178
0.4055
4.79
0.07
0.5334
0.3863
4.90
0.10
0.5759
0.3427
4.87
0.10
0.6129
0.3065
4.73
0.08
0.6395
0.2871
4.41
0.08
0.6598
0.2684
4.26
0.08
0.6971
0.2356
3.89
0.07
0.7156
0.2202
3.68
0.07
0.7345
0.2055
3.43
0.07
0.7521
0.1898
3.22
0.07
0.7793
0.1698
2.83
0.07
0.7954
0.1495
2.70
0.05
0.8143
0.1245
2.49
0.03
0.8372
0.1045
2.16
0.02
0.0896
0.8436
2.20
0.01
0.1045
0.8203
2.58
0.01
0.1257
0.8012
2.81
0.01
0.1502
0.7587
3.55
0.01
0.1701
0.7362
3.85
0.01
0.1872
0.7145
4.17
0.01
0.2034
0.6987
4.33
0.01
0.2216
0.6701
4.79
0.01
0.2511
0.6501
4.78
0.03
0.2734
0.6318
4.82
0.04
0.2942
0.6101
4.98
0.05
0.3154
0.5911
5.03
0.06
0.3597
0.5508
5.08
0.07
0.3812
0.5217
5.41
0.07
T =303.15 K
17
0.4027
0.5002
5.48
0.07
0.4389
0.4628
5.60
0.08
0.4588
0.4583
5.09
0.07
0.4995
0.4212
5.00
0.10
0.5178
0.4055
4.91
0.07
0.5334
0.3863
5.02
0.10
0.5759
0.3427
4.99
0.10
0.6129
0.3065
4.84
0.08
0.6395
0.2871
4.50
0.08
0.6598
0.2684
4.34
0.08
0.6971
0.2356
3.97
0.07
0.7156
0.2202
3.74
0.07
0.7345
0.2055
3.48
0.07
0.7521
0.1898
3.27
0.07
0.7793
0.1698
2.86
0.07
0.7954
0.1495
2.74
0.05
0.8143
0.1245
2.56
0.03
0.8372
0.1045
2.22
0.02
0.0896
0.8436
2.36
0.01
0.1045
0.8203
2.75
0.01
0.1257
0.8012
2.97
0.01
0.1502
0.7587
3.74
0.01
0.1701
0.7362
4.04
0.01
0.1872
0.7145
4.36
0.01
0.2034
0.6987
4.53
0.01
0.2216
0.6701
5.00
0.01
0.2511
0.6501
4.98
0.03
0.2734
0.6318
5.02
0.04
0.2942
0.6101
5.18
0.05
0.3154
0.5911
5.22
0.06
T = 308.15 K
18
0.3597
0.5508
5.27
0.07
0.3812
0.5217
5.61
0.07
0.4027
0.5002
5.67
0.07
0.4389
0.4628
5.79
0.08
0.4588
0.4583
5.26
0.07
0.4995
0.4212
5.15
0.10
0.5178
0.4055
5.05
0.07
0.5334
0.3863
5.17
0.10
0.5759
0.3427
5.12
0.10
0.6129
0.3065
4.96
0.08
0.6395
0.2871
4.60
0.08
0.6598
0.2684
4.44
0.08
0.6971
0.2356
4.04
0.07
0.7156
0.2202
3.81
0.07
0.7345
0.2055
3.54
0.07
0.7521
0.1898
3.33
0.07
0.7793
0.1698
2.90
0.07
0.7954
0.1495
2.79
0.05
0.8143
0.1245
2.63
0.03
0.8372
0.1045
2.28
0.02
o-Chlorotoluene (1) + tetrahydropyran (2) + cyclohexane (3)
T = 298.15 K
0.1512
0.7708
1.45
–0.11
0.1787
0.7348
1.85
–0.11
0.1998
0.7086
2.17
–0.12
0.2192
0.6845
2.46
–0.12
0.2378
0.6653
2.74
–0.11
0.2564
0.6476
3.00
–0.10
0.2758
0.6278
3.27
–0.09
0.2972
0.6041
3.54
–0.09
0.3169
0.5879
3.77
–0.08
19
0.3365
0.5673
3.96
–0.07
0.3512
0.5534
4.08
–0.07
0.3732
0.5329
4.24
–0.06
0.3938
0.5149
4.35
–0.05
0.4361
0.4755
4.44
–0.03
0.4545
0.4571
4.41
–0.03
0.4736
0.4339
4.29
–0.04
0.4923
0.4167
4.20
–0.03
0.5027
0.4067
4.13
–0.03
0.5238
0.3889
4.01
–0.03
0.5437
0.3683
3.80
–0.03
0.5578
0.3459
3.47
–0.05
0.5783
0.3274
3.25
–0.05
0.5963
0.3084
2.99
–0.05
0.6164
0.2848
2.62
–0.06
0.6342
0.2679
2.39
–0.06
0.6517
0.2587
2.34
–0.05
0.6746
0.2375
2.05
–0.05
0.6939
0.2176
1.77
–0.05
0.7149
0.1987
1.54
–0.05
0.7363
0.1784
1.30
–0.06
0.7684
0.1562
1.10
–0.05
0.7978
0.1364
0.93
–0.04
0.1512
0.7708
1.47
–0.11
0.1787
0.7348
1.90
–0.11
0.1998
0.7086
2.24
–0.11
0.2192
0.6845
2.56
–0.12
0.2378
0.6653
2.87
–0.11
0.2564
0.6476
3.16
–0.10
0.2758
0.6278
3.46
–0.09
T = 303.15 K
20
0.2972
0.6041
3.76
–0.09
0.3169
0.5879
4.02
–0.07
0.3365
0.5673
4.23
–0.07
0.3512
0.5534
4.37
–0.06
0.3732
0.5329
4.55
–0.06
0.3938
0.5149
4.67
–0.05
0.4361
0.4755
4.77
–0.03
0.4545
0.4571
4.73
–0.03
0.4736
0.4339
4.59
–0.04
0.4923
0.4167
4.49
–0.03
0.5027
0.4067
4.41
–0.03
0.5238
0.3889
4.27
–0.02
0.5437
0.3683
4.03
–0.03
0.5578
0.3459
3.65
–0.05
0.5783
0.3274
3.41
–0.04
0.5963
0.3084
3.12
–0.05
0.6164
0.2848
2.72
–0.06
0.6342
0.2679
2.47
–0.06
0.6517
0.2587
2.41
–0.04
0.6746
0.2375
2.11
–0.05
0.6939
0.2176
1.82
–0.05
0.7149
0.1987
1.58
–0.05
0.7363
0.1784
1.33
–0.06
0.7684
0.1562
1.13
–0.05
0.7978
0.1364
0.96
–0.04
0.1512
0.7708
1.49
–0.11
0.1787
0.7348
1.95
–0.11
0.1998
0.7086
2.32
–0.11
0.2192
0.6845
2.67
–0.11
0.2378
0.6653
2.99
–0.11
T = 308.15 K
21
0.2564
0.6476
3.32
–0.10
0.2758
0.6278
3.65
–0.09
0.2972
0.6041
3.98
–0.09
0.3169
0.5879
4.27
–0.07
0.3365
0.5673
4.51
–0.07
0.3512
0.5534
4.67
–0.06
0.3732
0.5329
4.86
–0.05
0.3938
0.5149
5.01
–0.04
0.4361
0.4755
5.11
–0.03
0.4545
0.4571
5.07
–0.03
0.4736
0.4339
4.91
–0.04
0.4923
0.4167
4.79
–0.03
0.5027
0.4067
4.70
–0.03
0.5238
0.3889
4.54
–0.02
0.5437
0.3683
4.27
–0.03
0.5578
0.3459
3.85
–0.05
0.5783
0.3274
3.59
–0.04
0.5963
0.3084
3.26
–0.05
0.6164
0.2848
2.83
–0.06
0.6342
0.2679
2.56
–0.06
0.6517
0.2587
2.49
–0.04
0.6746
0.2375
2.17
–0.04
0.6939
0.2176
1.87
–0.05
0.7149
0.1987
1.62
–0.05
0.7363
0.1784
1.38
–0.06
0.7684
0.1562
1.17
–0.05
0.7978
0.1364
0.99
–0.04
22
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