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Data Set
Boiling Points and Chemical Descriptors

substance  C-Atoms O-Atoms S-Atoms nHetAt    JHET toporad topodia n-Branch Randic-I RandicTo n-Methyl   Topo-J  boil.pt.
-----------------------------------------------------------------------------------------------------------------------
       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

Last Update: 2005-Jšn-25