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Datensatz - Siedpunkte und Strukturparameter chemischer Substanzen

Author: Hans Lohninger

  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: 2011-03-19