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Datensatz - Siedpunkte und Strukturparameter chemischer SubstanzenAuthor: Hans Lohninger
substance C-Atoms O-Atoms S-Atoms nHetAt JHET toporad topodia n-Branch Randic-I RandicTo n-Methyl Topo-J boil.pt.
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1 | 2 1 0 3 5.164 1 2 0 1.414 9.899 2 1.633 -23.70
2 | 2 2 0 4 11.373 2 3 0 1.914 13.899 2 1.975 14.00
3 | 2 0 1 3 5.164 1 2 0 1.414 15.556 2 1.633 37.30
4 | 2 0 2 4 11.373 2 3 0 1.914 23.556 2 1.975 109.70
5 | 3 1 0 4 4.921 2 3 0 1.914 12.692 2 1.975 10.80
6 | 3 2 0 5 10.114 2 4 0 2.414 16.692 2 2.191 39.00
7 | 3 2 0 5 6.927 2 4 0 2.414 16.899 2 2.191 42.00
8 | 3 0 1 4 4.921 2 3 0 1.914 17.521 2 1.975 66.60
9 | 3 0 2 5 10.114 2 4 0 2.414 25.521 2 2.191 135.00
10 | 3 0 2 5 6.927 2 4 0 2.414 26.556 2 2.191 148.50
11 | 4 1 0 5 4.559 2 4 0 2.414 15.692 2 2.191 40.00
12 | 4 1 0 5 4.860 2 4 0 2.414 15.485 2 2.191 34.60
13 | 4 1 0 5 5.296 2 3 1 2.270 14.736 3 2.539 32.00
14 | 4 2 0 6 9.512 3 5 0 2.914 19.485 2 2.339 63.00
15 | 4 2 0 6 9.924 2 4 1 2.770 18.736 3 2.627 53.50
16 | 4 2 0 6 6.555 3 5 0 2.914 19.692 2 2.339 67.00
17 | 4 2 0 6 7.477 2 4 1 2.808 19.079 3 2.754 64.40
18 | 4 2 0 6 6.196 3 5 0 2.914 19.899 2 2.339 84.70
19 | 4 0 1 5 4.559 2 4 0 2.414 20.521 2 2.191 95.50
20 | 4 0 1 5 4.860 2 4 0 2.414 19.485 2 2.191 92.00
21 | 4 0 1 5 5.296 2 3 1 2.270 19.197 3 2.539 84.40
22 | 4 0 2 6 9.512 3 5 0 2.914 27.485 2 2.339 154.00
23 | 4 0 2 6 7.477 2 4 1 2.808 28.002 3 2.754 156.00
24 | 4 0 2 6 6.555 3 5 0 2.914 28.521 2 2.339 166.00
25 | 4 0 2 6 6.196 3 5 0 2.914 29.556 2 2.339 183.00
26 | 5 1 0 6 4.267 3 5 0 2.914 18.692 2 2.339 70.30
27 | 5 1 0 6 4.627 3 5 0 2.914 18.485 2 2.339 63.60
28 | 5 1 0 6 5.187 2 4 1 2.770 17.529 3 2.627 52.50
29 | 5 1 0 6 4.750 2 4 1 2.770 17.827 3 2.627 59.00
30 | 5 1 0 6 5.116 2 4 1 2.808 17.964 3 2.754 59.50
31 | 5 1 0 6 5.832 2 3 1 2.561 16.425 4 3.168 55.20
32 | 5 2 0 7 6.324 3 6 0 3.414 22.485 2 2.447 88.00
33 | 5 2 0 7 8.082 2 4 1 3.121 20.849 4 3.360 83.00
34 | 5 2 0 7 5.662 3 6 0 3.414 22.899 2 2.447 104.50
35 | 5 2 0 7 5.993 3 6 0 3.414 22.692 2 2.447 102.00
36 | 5 2 0 7 6.659 3 5 1 3.308 22.171 3 2.832 92.00
37 | 5 0 1 6 5.187 2 4 1 2.770 21.162 3 2.627 107.40
38 | 5 0 1 6 4.267 3 5 0 2.914 23.521 2 2.339 123.20
39 | 5 0 1 6 4.750 2 4 1 2.770 22.656 3 2.627 112.50
40 | 5 0 1 6 4.627 3 5 0 2.914 22.485 2 2.339 118.50
41 | 5 0 1 6 5.832 2 3 1 2.561 20.667 4 3.168 101.50
42 | 5 0 2 7 8.709 3 6 0 3.414 30.485 2 2.447 173.70
43 | 5 0 2 7 9.475 3 5 1 3.270 29.162 3 2.678 165.50
44 | 5 0 2 7 6.324 3 6 0 3.414 30.485 2 2.447 181.00
45 | 6 1 0 7 4.055 3 6 0 3.414 21.692 2 2.447 99.50
46 | 6 1 0 7 4.386 3 6 0 3.414 21.485 2 2.447 92.30
47 | 6 1 0 7 4.525 3 6 0 3.414 21.485 2 2.447 90.10
48 | 6 1 0 7 4.937 3 5 1 3.270 20.529 3 2.678 80.20
49 | 6 1 0 7 4.775 3 5 1 3.270 20.620 3 2.678 82.00
50 | 6 1 0 7 4.394 3 5 1 3.270 20.827 3 2.678 91.20
51 | 6 1 0 7 4.818 3 5 1 3.308 20.964 3 2.832 91.50
52 | 6 1 0 7 5.114 3 5 1 3.308 20.757 3 2.832 81.20
53 | 6 1 0 7 4.673 3 5 1 3.308 21.055 3 2.832 93.00
54 | 6 1 0 7 5.427 2 4 2 3.126 19.572 4 2.953 69.00
55 | 6 1 0 7 5.721 2 4 1 3.121 19.789 4 3.360 86.30
56 | 6 1 0 7 5.301 2 4 2 3.181 20.200 4 3.144 82.00
57 | 6 2 0 8 6.881 3 6 1 3.808 24.665 3 2.920 103.00
58 | 6 2 0 8 7.417 2 4 2 3.719 24.543 4 3.355 103.50
59 | 6 2 0 8 7.688 3 5 1 3.621 23.642 4 3.373 96.00
60 | 6 2 0 8 6.873 3 5 1 3.846 25.307 3 3.074 112.00
61 | 6 2 0 8 6.636 3 6 1 3.808 24.872 3 2.862 104.00
62 | 6 2 0 8 5.271 4 7 0 3.914 25.899 2 2.530 132.50
63 | 6 2 0 8 5.835 4 7 0 3.914 25.485 2 2.530 123.50
64 | 6 2 0 8 6.054 3 6 1 3.808 25.171 3 2.862 120.30
65 | 6 0 1 7 4.055 3 6 0 3.414 26.521 2 2.447 145.00
66 | 6 0 1 7 4.386 3 6 0 3.414 25.485 2 2.447 144.20
67 | 6 0 1 7 4.525 3 6 0 3.414 25.485 2 2.447 142.80
68 | 6 0 1 7 4.937 3 5 1 3.270 24.162 3 2.678 132.00
69 | 6 0 1 7 4.775 3 5 1 3.270 24.620 3 2.678 134.20
70 | 6 0 1 7 4.394 3 5 1 3.270 25.656 3 2.678 137.00
71 | 6 0 1 7 4.673 3 5 1 3.308 25.884 3 2.832 139.00
72 | 6 0 1 7 5.114 3 5 1 3.308 24.390 3 2.832 133.60
73 | 6 0 1 7 5.660 2 4 1 3.061 22.632 4 3.155 120.40
74 | 6 0 1 7 5.427 2 4 2 3.126 22.838 4 2.953 120.00
75 | 6 0 1 7 5.149 2 4 1 3.346 25.653 3 2.992 137.00
76 | 6 0 2 8 8.251 4 7 0 3.914 33.485 2 2.530 195.80
77 | 6 0 2 8 9.450 3 5 2 3.626 30.838 4 2.928 177.20
78 | 6 0 2 8 8.999 3 6 1 3.808 32.390 3 2.862 181.00
79 | 6 0 2 8 8.812 3 6 1 3.770 32.162 3 2.716 185.90
80 | 6 0 2 8 9.686 3 5 1 3.561 30.632 4 3.112 175.70
81 | 6 0 2 8 6.881 3 6 1 3.808 31.931 3 2.920 186.00
82 | 6 0 2 8 5.835 4 7 0 3.914 33.485 2 2.530 211.00
83 | 7 1 0 8 3.901 4 7 0 3.914 24.692 2 2.530 125.00
84 | 7 1 0 8 4.183 4 7 0 3.914 24.485 2 2.530 118.00
85 | 7 1 0 8 4.368 4 7 0 3.914 24.485 2 2.530 117.10
86 | 7 1 0 8 4.673 3 6 1 3.770 23.529 3 2.716 107.00
87 | 7 1 0 8 4.673 3 6 1 3.770 23.620 3 2.716 102.50
88 | 7 1 0 8 4.465 3 6 1 3.770 23.620 3 2.716 112.00
89 | 7 1 0 8 5.360 3 5 1 3.561 22.217 4 3.112 97.40
90 | 7 1 0 8 5.092 3 5 1 3.561 22.364 4 3.112 91.50
91 | 7 1 0 8 5.818 2 4 2 3.416 21.261 5 3.389 87.60
92 | 7 1 0 8 4.900 3 6 1 3.808 23.757 3 2.920 106.50
93 | 7 1 0 8 5.657 3 5 1 3.621 22.582 4 3.373 101.00
94 | 7 1 0 8 5.292 3 5 2 3.681 22.993 4 3.171 99.30
95 | 7 1 0 8 5.196 3 5 1 3.846 23.985 3 3.074 90.00
96 | 7 2 0 9 5.824 4 8 0 4.414 28.485 2 2.595 137.00
97 | 7 2 0 9 7.463 3 6 1 4.121 26.435 4 3.431 114.00
98 | 7 2 0 9 6.545 4 7 1 4.308 27.665 3 2.955 126.00
99 | 7 2 0 9 6.981 3 6 1 4.346 27.893 3 3.175 124.00
100 | 7 2 0 9 5.448 4 8 0 4.414 28.485 2 2.595 140.50
101 | 7 2 0 9 4.977 4 8 0 4.414 28.899 2 2.595 157.50
102 | 7 2 0 9 5.212 4 8 0 4.414 28.692 2 2.595 146.00
103 | 7 2 0 9 5.602 4 7 1 4.308 28.171 3 2.877 145.00
104 | 7 2 0 9 6.135 3 6 1 4.346 28.399 3 3.092 141.00
105 | 7 0 1 8 3.901 4 7 0 3.914 29.521 2 2.530 171.00
106 | 7 0 1 8 4.368 4 7 0 3.914 28.485 2 2.530 166.00
107 | 7 0 1 8 4.673 3 6 1 3.770 27.620 3 2.716 155.00
108 | 7 0 1 8 5.020 3 5 2 3.626 26.297 4 2.928 145.00
109 | 7 0 1 8 4.720 3 6 1 3.808 27.848 3 2.862 159.00
110 | 7 0 1 8 5.360 3 5 1 3.561 25.632 4 3.112 138.00
111 | 7 0 1 8 5.347 3 5 2 3.664 26.066 4 3.099 142.00
112 | 7 0 1 8 4.465 3 6 1 3.770 27.620 3 2.716 159.00
113 | 7 0 1 8 4.673 3 6 1 3.770 27.162 3 2.716 163.50
114 | 7 0 2 9 5.448 4 8 0 4.414 36.485 2 2.595 229.50
115 | 8 1 0 9 4.283 4 8 0 4.414 27.485 2 2.595 142.00
116 | 8 1 0 9 4.441 4 7 1 4.270 26.620 3 2.747 125.00
117 | 8 1 0 9 4.522 4 7 1 4.270 26.620 3 2.747 132.00
118 | 8 1 0 9 4.747 4 7 1 4.308 26.757 3 2.877 130.50
119 | 8 1 0 9 5.051 3 6 1 4.061 25.217 4 3.073 125.00
120 | 8 1 0 9 5.039 3 6 2 4.164 25.892 4 3.061 122.00
121 | 8 1 0 9 4.802 3 6 2 4.202 26.327 4 3.223 121.00
122 | 8 1 0 9 4.785 3 6 2 4.126 25.755 4 2.915 122.20
123 | 8 1 0 9 5.378 3 5 2 3.916 24.353 5 3.281 112.00
124 | 8 1 0 9 6.134 2 4 2 3.707 22.950 6 3.746 106.00
125 | 8 1 0 9 5.823 3 5 2 3.977 24.625 5 3.577 114.50
126 | 8 1 0 9 3.786 4 8 0 4.414 27.692 2 2.595 151.00
127 | 8 1 0 9 5.076 3 6 1 4.346 26.985 3 3.092 128.50
128 | 8 2 0 10 9.775 3 5 2 4.207 26.950 6 3.563 109.50
129 | 8 2 0 10 6.985 3 6 3 4.520 28.752 5 3.337 126.00
130 | 8 2 0 10 6.331 4 8 1 4.808 30.665 3 2.998 147.00
131 | 8 2 0 10 6.035 4 7 1 4.846 31.399 3 3.206 158.00
132 | 8 2 0 10 6.788 3 6 2 4.515 29.267 5 3.642 147.00
133 | 8 2 0 10 5.142 5 9 0 4.914 31.485 2 2.648 165.00
134 | 8 0 1 9 4.283 4 8 0 4.414 31.485 2 2.595 188.90
135 | 8 0 1 9 4.785 3 6 2 4.126 29.755 4 2.915 170.00
136 | 8 0 1 9 4.552 4 7 1 4.270 30.620 3 2.747 178.00
137 | 8 0 1 9 6.134 2 4 2 3.707 25.778 6 3.746 148.50
138 | 8 0 1 9 5.321 3 6 2 4.202 29.294 4 3.223 165.00
139 | 8 0 1 9 4.747 4 7 1 4.308 30.390 3 2.877 177.00
140 | 8 0 1 9 5.039 3 6 2 4.164 29.525 4 3.061 167.00
141 | 8 0 1 9 3.786 4 8 0 4.414 32.521 2 2.595 195.00
142 | 8 0 2 10 7.386 5 9 0 4.914 39.485 2 2.648 226.00
143 | 8 0 2 10 8.054 4 7 2 4.626 37.755 4 2.910 215.00
144 | 8 0 2 10 9.775 3 5 2 4.207 33.778 6 3.563 201.00
145 | 8 0 2 10 6.985 3 6 3 4.520 35.283 5 3.337 205.00
146 | 9 1 0 10 5.597 3 5 2 4.538 28.288 5 3.803 151.50
147 | 9 1 0 10 3.895 5 9 0 4.914 30.485 2 2.648 165.50
148 | 9 1 0 10 4.363 4 8 1 4.770 29.620 3 2.773 157.00
149 | 9 1 0 10 5.018 3 6 2 4.416 27.353 5 3.206 139.00
150 | 9 1 0 10 4.175 5 9 0 4.914 30.485 2 2.648 163.00
151 | 9 1 0 10 4.335 4 7 2 4.664 29.099 4 3.033 153.50
152 | 9 1 0 10 4.567 4 7 2 4.626 28.755 4 2.910 139.00
153 | 9 1 0 10 4.145 4 8 1 4.808 29.964 3 2.886 162.00
154 | 9 1 0 10 3.699 5 9 0 4.914 30.692 2 2.648 173.00
155 | 9 1 0 10 4.553 4 7 1 4.846 30.283 3 3.206 159.50
156 | 9 1 0 10 5.035 3 6 2 4.477 27.924 5 3.465 159.50
157 | 9 1 0 10 4.379 4 7 2 4.664 29.190 4 3.160 155.50
158 | 9 1 0 10 5.473 3 6 2 4.477 27.717 5 3.626 141.00
159 | 9 2 0 11 9.549 3 6 2 4.768 30.314 6 3.703 126.00
160 | 9 2 0 11 7.249 3 6 2 5.080 32.711 5 4.001 164.00
161 | 9 2 0 11 6.540 4 7 1 5.346 33.893 3 3.338 163.00
162 | 9 2 0 11 6.543 4 8 1 5.346 33.893 3 3.251 166.50
163 | 9 2 0 11 7.143 3 6 3 5.058 31.979 5 3.577 146.00
164 | 9 2 0 11 5.211 5 10 0 5.414 34.485 2 2.691 165.00
165 | 9 2 0 11 5.586 4 8 2 5.126 32.572 4 2.909 159.50
166 | 9 0 1 10 3.895 5 9 0 4.914 34.485 2 2.648 195.00
167 | 9 0 1 10 3.699 5 9 0 4.914 35.521 2 2.648 218.00
168 | 9 0 2 11 5.441 5 10 0 5.414 42.485 2 2.691 250.00
169 | 9 0 2 11 6.857 4 8 1 5.121 39.264 4 3.434 235.00
170 | 10 1 0 11 3.795 5 10 0 5.414 33.485 2 2.691 186.50
171 | 10 1 0 11 5.638 3 6 2 4.768 29.460 6 3.907 156.50
172 | 10 1 0 11 5.504 3 6 2 5.278 32.484 4 3.581 162.00
173 | 10 1 0 11 5.083 4 8 2 5.202 32.028 4 3.318 162.00
174 | 10 1 0 11 4.593 5 9 1 5.308 32.757 3 3.017 170.00
175 | 10 1 0 11 4.427 4 8 2 5.126 31.755 4 2.909 173.20
176 | 10 1 0 11 4.109 5 10 0 5.414 33.485 2 2.691 186.80
177 | 10 1 0 11 4.094 5 9 1 5.270 32.529 3 2.796 173.00
178 | 10 1 0 11 3.951 5 10 0 5.414 33.485 2 2.691 187.00
179 | 10 1 0 11 4.263 5 9 1 5.270 32.620 3 2.796 174.00
180 | 10 1 0 11 4.006 5 9 1 5.308 32.964 3 2.894 188.50
181 | 10 0 1 11 6.126 3 6 2 4.828 32.506 6 4.016 199.00
182 | 10 0 1 11 4.109 5 10 0 5.414 37.485 2 2.691 228.00
183 | 10 0 1 11 4.427 4 8 2 5.126 35.755 4 2.909 215.00
184 | 10 0 1 11 4.378 4 8 2 5.126 35.755 4 2.909 216.00
185 | 10 0 1 11 3.631 5 10 0 5.414 38.521 2 2.691 240.00
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Last Update: 2012-10-08