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<b>dG<sub>gas</sub></b> (kcal/mol) : temperature 298.15 K, pressure 1 atm + <br/> + <b>dG<sup>ion</sup><sub>solv</sub></b> (kcal/mol) : temperature 298.15 K, 1 M gas phase 1 M solution phase + <br/> + <b>pK<sub>a</sub></b> : temperature 298.15 K, 1 M gas phase 1 M solution phase + </p> + + <input type="text" id="myInput" onkeyup="myFunction()" placeholder="Search for IUPAC-Name..."> + <br/> + <input type="text" id="myInputS" onkeyup="myFunctionSmiles()" placeholder="Search for SMILES..."> + + <table id="myTable" style="width: 100%;"> + <thead> + <tr> + <th colspan="5" style="background-color:rgba(183, 14, 141, 0.3)"> Molecular ID</th> + <th colspan="4" style="background-color:rgba(27, 203, 130, 0.4)">dG<sup>ion</sup><sub>solv</sub> (kcal/mol) </th> + <th style="background-color:rgba(180, 215, 24, 0.3)">dG<sub>gas</sub> (kcal/mol)</th> + <th colspan="4" style="background-color:rgba(27, 203, 130, 0.1)">dG<sup>neutral</sup><sub>solv</sub> (kcal/mol) </th> + <th style="background-color:rgba(27, 203, 130, 0.1)">dG<sup>neutral</sup><sub>solv</sub> (kcal/mol) References</th> + <th colspan="4" style="background-color:rgba(183, 14, 141, 0.1)"> pK<sub>a</sub> </th> + <th colspan="4" style="background-color:rgba(183, 14, 141, 0.1)"> pK<sub>a</sub> References </th> + </tr> + </thead> + <tr><td style="border-top:1px solid black;" colspan="40"></td></tr> + <thead> + <tr> + <th style="background-color:rgba(183, 14, 141, 0.3)">Number</th> + <th style="background-color:rgba(183, 14, 141, 0.3)">IUPAC-Name</th> + <th style="background-color:rgba(183, 14, 141, 0.3)">Charge</th> + <th style="background-color:rgba(183, 14, 141, 0.3)">Molecular Formula</th> + <th style="background-color:rgba(183, 14, 141, 0.3)">Isomeric SMILES</th> + <th style="background-color:rgba(27, 203, 130, 0.4)">water</th> + <th style="background-color:rgba(27, 203, 130, 0.4)">dmso</th> + <th style="background-color:rgba(27, 203, 130, 0.4)">acetonitrile</th> + <th style="background-color:rgba(27, 203, 130, 0.4)">methanol</th> + <th style="background-color:rgba(180, 215, 24, 0.3)"></th> + <th style="background-color:rgba(27, 203, 130, 0.1)">water</th> + <th style="background-color:rgba(27, 203, 130, 0.1)">dmso</th> + <th style="background-color:rgba(27, 203, 130, 0.1)">acetonitrile</th> + <th style="background-color:rgba(27, 203, 130, 0.1)">methanol</th> + <th style="background-color:rgba(27, 203, 130, 0.1)">water</th> + <th style="background-color:rgba(183, 14, 141, 0.1)">water</th> + <th style="background-color:rgba(183, 14, 141, 0.1)">dmso</th> + <th style="background-color:rgba(183, 14, 141, 0.1)">acetonitrile</th> + <th style="background-color:rgba(183, 14, 141, 0.1)">methanol</th> + <th style="background-color:rgba(183, 14, 141, 0.1)">water</th> + <th style="background-color:rgba(183, 14, 141, 0.1)">dmso</th> + <th style="background-color:rgba(183, 14, 141, 0.1)">acetonitrile</th> + <th style="background-color:rgba(183, 14, 141, 0.1)">methanol</th> + </tr> + </thead> + <tr><td style="border-top:2px solid black;" colspan="40"></td></tr> + <tr> + <td>1</td> + <td>acetylene</td> + <td>-1</td> + <td>H1C2</td> + <td>C#C</td> + <td>-81.2</td> + <td></td> + <td></td> + <td></td> + <td>371.6</td> + <td>0</td> + <td>-2.3</td> + <td>-2.2</td> + <td>-1.7</td> + <td>53</td> + <td>21.7</td> + <td></td> + <td></td> + <td></td> + <td>50</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>2</td> + <td>methanamine</td> + <td>1</td> + <td>H6C1N1</td> + <td>CN</td> + <td>-73</td> + <td>-79.2</td> + <td>-66.6</td> + <td>-73.9</td> + <td>206.9</td> + <td>-4.6</td> + <td>-2.9</td> + <td>-3</td> + <td>-4.8</td> + <td>53</td> + <td>10.6</td> + <td>11</td> + <td>18.4</td> + <td>11</td> + <td>48</td> + <td>26</td> + <td>2</td> + <td>34</td> + </tr> + <tr> + <td>3</td> + <td>propan-1-amine</td> + <td>1</td> + <td>H10C3N1</td> + <td>CCCN</td> + <td>-67.7</td> + <td></td> + <td>-61.9</td> + <td></td> + <td>212</td> + <td>-4.4</td> + <td>-3.3</td> + <td>-3.7</td> + <td>-5.4</td> + <td>53</td> + <td>10.6</td> + <td></td> + <td>18.2</td> + <td></td> + <td>48</td> + <td></td> + <td>13,14</td> + <td></td> + </tr> + <tr> + <td>4</td> + <td>propan-2-amine</td> + <td>1</td> + <td>H10C3N1</td> + <td>CC(C)N</td> + <td>-65.5</td> + <td></td> + <td></td> + <td></td> + <td>213.5</td> + <td>-3.7</td> + <td>-3.4</td> + <td>-3.7</td> + <td>-5.5</td> + <td>46</td> + <td>10.6</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>5</td> + <td>2-methylpropan-2-amine</td> + <td>1</td> + <td>H12C4N1</td> + <td>CC(C)(C)N</td> + <td>-63.6</td> + <td></td> + <td>-58.4</td> + <td></td> + <td>215.7</td> + <td>-3.9</td> + <td>-3.6</td> + <td>-4.1</td> + <td>-5.8</td> + <td>46</td> + <td>10.7</td> + <td></td> + <td>18.1</td> + <td></td> + <td>48</td> + <td></td> + <td>2</td> + <td></td> + </tr> + <tr> + <td>6</td> + <td>cyclohexanamine</td> + <td>1</td> + <td>H14C6N1</td> + <td>C1CCC(CC1)N</td> + <td>-64.3</td> + <td></td> + <td></td> + <td></td> + <td>216.2</td> + <td>-5.1</td> + <td>-4.8</td> + <td>-5.4</td> + <td>-7.2</td> + <td>46</td> + <td>10.7</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>7</td> + <td>prop-2-en-1-amine</td> + <td>1</td> + <td>H8C3N1</td> + <td>C=CCN</td> + <td>-68</td> + <td></td> + <td></td> + <td></td> + <td>210.1</td> + <td>-4.3</td> + <td>-4.1</td> + <td>-4.3</td> + <td>-5.7</td> + <td>46</td> + <td>9.5</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>8</td> + <td>N-methylmethanamine</td> + <td>1</td> + <td>H8C2N1</td> + <td>CNC</td> + <td>-64.9</td> + <td></td> + <td></td> + <td></td> + <td>214.8</td> + <td>-4.3</td> + <td>-2.6</td> + <td>-2.9</td> + <td>-4.5</td> + <td>53</td> + <td>10.7</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>9</td> + <td>N-ethylethanamine</td> + <td>1</td> + <td>H12C4N1</td> + <td>CCNCC</td> + <td>-59.7</td> + <td></td> + <td>-54.3</td> + <td></td> + <td>220.2</td> + <td>-4.1</td> + <td>-3</td> + <td>-3.6</td> + <td>-5.4</td> + <td>53</td> + <td>11</td> + <td></td> + <td>18.8</td> + <td></td> + <td>48</td> + <td></td> + <td>6</td> + <td></td> + </tr> + <tr> + <td>10</td> + <td>N-propylpropan-1-amine</td> + <td>1</td> + <td>H16C6N1</td> + <td>CCCNCCC</td> + <td>-57.1</td> + <td></td> + <td></td> + <td></td> + <td>222.4</td> + <td>-3.7</td> + <td>-3.3</td> + <td>-4.2</td> + <td>-5.9</td> + <td>53</td> + <td>11</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>11</td> + <td>N-prop-2-enylprop-2-en-1-amine</td> + <td>1</td> + <td>H12C6N1</td> + <td>C=CCNCC=C</td> + <td>-58.6</td> + <td></td> + <td></td> + <td></td> + <td>218.9</td> + <td>-4</td> + <td>-4.7</td> + <td>-5.2</td> + <td>-6.1</td> + <td>46</td> + <td>9.3</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>12</td> + <td>N,N-dimethylmethanamine</td> + <td>1</td> + <td>H10C3N1</td> + <td>CN(C)C</td> + <td>-58</td> + <td></td> + <td>-52.5</td> + <td>-58.8</td> + <td>219.5</td> + <td>-3.2</td> + <td>-2</td> + <td>-2.6</td> + <td>-3.8</td> + <td>53</td> + <td>9.8</td> + <td></td> + <td>17.6</td> + <td>9.8</td> + <td>48</td> + <td></td> + <td>10,16,18</td> + <td>34</td> + </tr> + <tr> + <td>13</td> + <td>N,N-diethylethanamine</td> + <td>1</td> + <td>H16C6N1</td> + <td>CCN(CC)CC</td> + <td>-51.7</td> + <td></td> + <td>-47.1</td> + <td>-54.1</td> + <td>226.9</td> + <td>-3</td> + <td>-2.4</td> + <td>-3.3</td> + <td>-5.1</td> + <td>46</td> + <td>10.8</td> + <td></td> + <td>18.6</td> + <td>10.8</td> + <td>48</td> + <td></td> + <td>1,2,5</td> + <td>34</td> + </tr> + <tr> + <td>14</td> + <td>N,N-dipropylpropan-1-amine</td> + <td>1</td> + <td>H22C9N1</td> + <td>CCCN(CCC)CCC</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-2.5</td> + <td>-2.7</td> + <td>-4</td> + <td>-5.9</td> + <td>46</td> + <td>10.3</td> + <td></td> + <td>18.1</td> + <td></td> + <td>48</td> + <td></td> + <td>2,7</td> + <td></td> + </tr> + <tr> + <td>15</td> + <td>aniline</td> + <td>1</td> + <td>H8C6N1</td> + <td>C1=CC=C(C=C1)N</td> + <td>-69.5</td> + <td>-78.9</td> + <td>-64.9</td> + <td>-74.2</td> + <td>203.2</td> + <td>-5.5</td> + <td>-8.9</td> + <td>-8.1</td> + <td>-8</td> + <td>53</td> + <td>4.6</td> + <td>3.6</td> + <td>10.7</td> + <td>6.1</td> + <td>48</td> + <td>26</td> + <td>1,2,5</td> + <td>34</td> + </tr> + <tr> + <td>16</td> + <td>2-methylaniline</td> + <td>1</td> + <td>H10C7N1</td> + <td>CC1=CC=CC=C1N</td> + <td>-66.8</td> + <td></td> + <td></td> + <td>-71.7</td> + <td>205.7</td> + <td>-5.6</td> + <td>-8.9</td> + <td>-8.3</td> + <td>-8.1</td> + <td>46</td> + <td>4.5</td> + <td></td> + <td></td> + <td>6</td> + <td>48</td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>17</td> + <td>3-methylaniline</td> + <td>1</td> + <td>H10C7N1</td> + <td>CC1=CC(=CC=C1)N</td> + <td>-66.6</td> + <td></td> + <td></td> + <td>-71.4</td> + <td>206.3</td> + <td>-5.7</td> + <td>-9</td> + <td>-8.4</td> + <td>-8.3</td> + <td>46</td> + <td>4.7</td> + <td></td> + <td></td> + <td>6.1</td> + <td>48</td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>18</td> + <td>4-methylaniline</td> + <td>1</td> + <td>H10C7N1</td> + <td>CC1=CC=C(C=C1)N</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-5.6</td> + <td>-8.9</td> + <td>-8.3</td> + <td>-8.2</td> + <td>46</td> + <td>5.1</td> + <td></td> + <td>11.3</td> + <td>6.6</td> + <td>48</td> + <td></td> + <td>2</td> + <td>34</td> + </tr> + <tr> + <td>19</td> + <td>benzene-1,3-diamine</td> + <td>1</td> + <td>H9C6N2</td> + <td>C1=CC(=CC(=C1)N)N</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-9.9</td> + <td>-12.6</td> + <td>-11.3</td> + <td>-11.5</td> + <td>46</td> + <td>5</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>20</td> + <td>N-methylaniline</td> + <td>1</td> + <td>H10C7N1</td> + <td>CNC1=CC=CC=C1</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-4.7</td> + <td>-8.1</td> + <td>-7.8</td> + <td>-7.5</td> + <td>46</td> + <td>4.9</td> + <td></td> + <td></td> + <td>5.5</td> + <td>51</td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>21</td> + <td>N-ethylaniline</td> + <td>1</td> + <td>H12C8N1</td> + <td>CCNC1=CC=CC=C1</td> + <td>-58.1</td> + <td></td> + <td></td> + <td></td> + <td>214.3</td> + <td>-4.6</td> + <td>-8.1</td> + <td>-8.1</td> + <td>-7.8</td> + <td>46</td> + <td>5.1</td> + <td></td> + <td></td> + <td></td> + <td>51</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>22</td> + <td>N,N-dimethylaniline</td> + <td>1</td> + <td>H12C8N1</td> + <td>CN(C)C1=CC=CC=C1</td> + <td>-53.4</td> + <td></td> + <td></td> + <td></td> + <td>218</td> + <td>-3.6</td> + <td>-6.8</td> + <td>-7.4</td> + <td>-7</td> + <td>46</td> + <td>5.1</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>23</td> + <td>N,N,4-trimethylaniline</td> + <td>1</td> + <td>H14C9N1</td> + <td>CC1=CC=C(C=C1)N(C)C</td> + <td>-50.8</td> + <td></td> + <td></td> + <td></td> + <td>221.4</td> + <td>-3.7</td> + <td>-6.8</td> + <td>-7.6</td> + <td>-7.2</td> + <td>46</td> + <td>5.6</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>24</td> + <td>N,N-diethylaniline</td> + <td>1</td> + <td>H16C10N1</td> + <td>CCN(CC)C1=CC=CC=C1</td> + <td>-47.9</td> + <td></td> + <td></td> + <td></td> + <td>224.9</td> + <td>-2.9</td> + <td>-7.3</td> + <td>-8.2</td> + <td>-7.7</td> + <td>46</td> + <td>6.6</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>25</td> + <td>naphthalen-1-amine</td> + <td>1</td> + <td>H10C10N1</td> + <td>C1=CC=C2C(=C1)C=CC=C2N</td> + <td>-67.4</td> + <td></td> + <td></td> + <td>-73.1</td> + <td>206.1</td> + <td>-7.3</td> + <td>-12</td> + <td>-11</td> + <td>-10.7</td> + <td>46</td> + <td>3.9</td> + <td></td> + <td></td> + <td>5.4</td> + <td>48</td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>26</td> + <td>aziridine</td> + <td>1</td> + <td>H6C2N1</td> + <td>C1CN1</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-4.5</td> + <td>-3.6</td> + <td>-3.8</td> + <td>-4.7</td> + <td>46</td> + <td>8</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>27</td> + <td>azetidine</td> + <td>1</td> + <td>H8C3N1</td> + <td>C1CNC1</td> + <td>-64.3</td> + <td></td> + <td></td> + <td></td> + <td>217.5</td> + <td>-5.6</td> + <td>-3.3</td> + <td>-3.6</td> + <td>-5.4</td> + <td>53</td> + <td>11.3</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>28</td> + <td>pyrrolidine</td> + <td>1</td> + <td>H10C4N1</td> + <td>C1CCNC1</td> + <td>-62.5</td> + <td></td> + <td>-57.1</td> + <td></td> + <td>219.3</td> + <td>-5.5</td> + <td>-3.9</td> + <td>-4.4</td> + <td>-6.2</td> + <td>53</td> + <td>11.3</td> + <td></td> + <td>19.6</td> + <td></td> + <td>48</td> + <td></td> + <td>2</td> + <td></td> + </tr> + <tr> + <td>29</td> + <td>piperidine</td> + <td>1</td> + <td>H12C5N1</td> + <td>C1CCNCC1</td> + <td>-59.9</td> + <td></td> + <td>-54.5</td> + <td>-61.6</td> + <td>221.2</td> + <td>-5.1</td> + <td>-4</td> + <td>-4.6</td> + <td>-6.5</td> + <td>53</td> + <td>11.1</td> + <td></td> + <td>18.9</td> + <td>11.1</td> + <td>48</td> + <td></td> + <td>2</td> + <td>34</td> + </tr> + <tr> + <td>30</td> + <td>azepane</td> + <td>1</td> + <td>H14C6N1</td> + <td>C1CCCNCC1</td> + <td>-59.1</td> + <td></td> + <td></td> + <td></td> + <td>221.8</td> + <td>-4.9</td> + <td>-4.5</td> + <td>-5.2</td> + <td>-7</td> + <td>46</td> + <td>11.1</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>31</td> + <td>1H-pyrrole</td> + <td>1</td> + <td>H6C4N1</td> + <td>C1=CNC=C1</td> + <td>-58.9</td> + <td></td> + <td></td> + <td></td> + <td>201.1</td> + <td>-4.3</td> + <td>-8.3</td> + <td>-7</td> + <td>-7</td> + <td>46</td> + <td>-3.8</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>32</td> + <td>pyridine</td> + <td>1</td> + <td>H6C5N1</td> + <td>C1=CC=NC=C1</td> + <td>-57.5</td> + <td>-63.6</td> + <td>-52.8</td> + <td>-59.9</td> + <td>215.1</td> + <td>-4.7</td> + <td>-5.7</td> + <td>-5.8</td> + <td>-6.6</td> + <td>53</td> + <td>5.2</td> + <td>3.5</td> + <td>12.3</td> + <td>5.4</td> + <td>48</td> + <td>26</td> + <td>1,2</td> + <td>34,35</td> + </tr> + <tr> + <td>33</td> + <td>quinoline</td> + <td>1</td> + <td>H8C9N1</td> + <td>C1=CC=C2C(=C1)C=CC=N2</td> + <td>-52.9</td> + <td></td> + <td></td> + <td>-57.1</td> + <td>220.1</td> + <td>-5.7</td> + <td>-8.2</td> + <td>-8.3</td> + <td>-9.1</td> + <td>46</td> + <td>4.8</td> + <td></td> + <td></td> + <td>5.2</td> + <td>48</td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>34</td> + <td>piperazine</td> + <td>1</td> + <td>H11C4N2</td> + <td>C1CNCCN1</td> + <td>-61.8</td> + <td></td> + <td></td> + <td></td> + <td>219.7</td> + <td>-7.4</td> + <td>-6.1</td> + <td>-6.4</td> + <td>-10</td> + <td>53</td> + <td>9.7</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>35</td> + <td>acetonitrile</td> + <td>1</td> + <td>H4C2N1</td> + <td>CC#N</td> + <td>-71.8</td> + <td></td> + <td></td> + <td></td> + <td>179.3</td> + <td>-3.9</td> + <td>-5.7</td> + <td>-5.6</td> + <td>-5.2</td> + <td>53</td> + <td>-10</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>36</td> + <td>acetonitrile</td> + <td>-1</td> + <td>H2C2N1</td> + <td>CC#N</td> + <td>-77</td> + <td>-62.8</td> + <td></td> + <td></td> + <td>368.1</td> + <td>-3.9</td> + <td>-5.7</td> + <td>-5.6</td> + <td>-5.1</td> + <td>53</td> + <td>25</td> + <td>31.3</td> + <td></td> + <td></td> + <td>49</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>37</td> + <td>cyanamide</td> + <td>-1</td> + <td>H1C1N2</td> + <td>C(#N)N</td> + <td>-74.9</td> + <td>-65.9</td> + <td></td> + <td></td> + <td>343.6</td> + <td>-6.2</td> + <td>-13.7</td> + <td>-10.3</td> + <td>-11.2</td> + <td>46</td> + <td>10.3</td> + <td>16.9</td> + <td></td> + <td></td> + <td>51</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>38</td> + <td>aniline</td> + <td>-1</td> + <td>H6C6N1</td> + <td>C1=CC=C(C=C1)N</td> + <td>-68.8</td> + <td>-60.8</td> + <td></td> + <td></td> + <td>361.9</td> + <td>-5.5</td> + <td>-8.9</td> + <td>-8.1</td> + <td>-8</td> + <td>53</td> + <td>27.7</td> + <td>30.6</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>39</td> + <td>N-phenylaniline</td> + <td>-1</td> + <td>H10C12N1</td> + <td>C1=CC=C(C=C1)NC2=CC=CC=C2</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-5.3</td> + <td>-12.1</td> + <td>-11.3</td> + <td>-11</td> + <td>46</td> + <td>22.4</td> + <td>25</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>40</td> + <td>formonitrile</td> + <td>-1</td> + <td>C1N1</td> + <td>C#N</td> + <td>-75.2</td> + <td>-67</td> + <td></td> + <td></td> + <td>345.5</td> + <td>-3.1</td> + <td>-7.3</td> + <td>-4</td> + <td>-4.9</td> + <td>46</td> + <td>9.2</td> + <td>12.9</td> + <td></td> + <td></td> + <td>7</td> + <td>32</td> + <td></td> + <td></td> + </tr> + <tr> + <td>41</td> + <td>azane</td> + <td>1</td> + <td>H4N1</td> + <td>N</td> + <td>-82.1</td> + <td>-89.7</td> + <td>-75.2</td> + <td>-84.6</td> + <td>195.7</td> + <td>-4.3</td> + <td>-2.9</td> + <td>-3</td> + <td>-4.5</td> + <td>53</td> + <td>9.3</td> + <td>10.5</td> + <td>16.5</td> + <td>10.8</td> + <td>7</td> + <td>26</td> + <td>2</td> + <td>34</td> + </tr> + <tr> + <td>42</td> + <td>hydrazine</td> + <td>1</td> + <td>H5N2</td> + <td>NN</td> + <td>-78.3</td> + <td></td> + <td>-73.2</td> + <td></td> + <td>199.9</td> + <td>-6.3</td> + <td>-4.8</td> + <td>-5.2</td> + <td>-7.8</td> + <td>46</td> + <td>8.1</td> + <td></td> + <td>16.6</td> + <td></td> + <td>48</td> + <td></td> + <td>2</td> + <td></td> + </tr> + <tr> + <td>43</td> + <td>methanol</td> + <td>1</td> + <td>H5C1O1</td> + <td>CO</td> + <td>-90</td> + <td></td> + <td>-79.8</td> + <td></td> + <td>173.1</td> + <td>-5.1</td> + <td>-5.5</td> + <td>-4.3</td> + <td>-5.2</td> + <td>53</td> + <td>-2.1</td> + <td></td> + <td>2.4</td> + <td></td> + <td>48</td> + <td></td> + <td>6</td> + <td></td> + </tr> + <tr> + <td>44</td> + <td>ethanol</td> + <td>1</td> + <td>H7C2O1</td> + <td>CCO</td> + <td>-84.7</td> + <td></td> + <td></td> + <td></td> + <td>178.6</td> + <td>-5</td> + <td>-5.7</td> + <td>-4.7</td> + <td>-5.7</td> + <td>53</td> + <td>-1.9</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>45</td> + <td>methoxymethane</td> + <td>1</td> + <td>H7C2O1</td> + <td>COC</td> + <td>-76.7</td> + <td></td> + <td></td> + <td></td> + <td>182.5</td> + <td>-1.8</td> + <td>-1.8</td> + <td>-2.3</td> + <td>-2.5</td> + <td>53</td> + <td>-2.5</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>46</td> + <td>ethoxyethane</td> + <td>1</td> + <td>H11C4O1</td> + <td>CCOCC</td> + <td>-69</td> + <td></td> + <td>-58.4</td> + <td></td> + <td>190.4</td> + <td>-1.8</td> + <td>-2.4</td> + <td>-3.2</td> + <td>-3.7</td> + <td>53</td> + <td>-2.4</td> + <td></td> + <td>0.2</td> + <td></td> + <td>48</td> + <td></td> + <td>2</td> + <td></td> + </tr> + <tr> + <td>47</td> + <td>propan-2-one</td> + <td>1</td> + <td>H7C3O1</td> + <td>CC(=O)C</td> + <td>-74.2</td> + <td></td> + <td>-63.4</td> + <td></td> + <td>186.5</td> + <td>-3.9</td> + <td>-4.3</td> + <td>-4.8</td> + <td>-4.6</td> + <td>53</td> + <td>-2.9</td> + <td></td> + <td>-0.1</td> + <td></td> + <td>48</td> + <td></td> + <td>3</td> + <td></td> + </tr> + <tr> + <td>48</td> + <td>1-phenylethanone</td> + <td>1</td> + <td>H9C8O1</td> + <td>CC(=O)C1=CC=CC=C1</td> + <td>-61.7</td> + <td></td> + <td>-55.1</td> + <td></td> + <td>197.9</td> + <td>-4.6</td> + <td>-7.4</td> + <td>-7.8</td> + <td>-7.6</td> + <td>53</td> + <td>-4.3</td> + <td></td> + <td>-0.1</td> + <td></td> + <td>48</td> + <td></td> + <td>3</td> + <td></td> + </tr> + <tr> + <td>49</td> + <td>formic acid</td> + <td>-1</td> + <td>H1C1O2</td> + <td>C(=O)O</td> + <td>-80.1</td> + <td></td> + <td></td> + <td></td> + <td>339.1</td> + <td>-7</td> + <td>-9.4</td> + <td>-7.3</td> + <td>-7.7</td> + <td>46</td> + <td>3.8</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>50</td> + <td>acetic acid</td> + <td>-1</td> + <td>H3C2O2</td> + <td>CC(=O)O</td> + <td>-81.9</td> + <td>-66.5</td> + <td>-74.1</td> + <td>-75.9</td> + <td>342.6</td> + <td>-6.7</td> + <td>-9</td> + <td>-7.2</td> + <td>-7.6</td> + <td>53</td> + <td>4.8</td> + <td>12.3</td> + <td>22.3</td> + <td>9.7</td> + <td>48</td> + <td>26</td> + <td>10,18,19</td> + <td>22,34</td> + </tr> + <tr> + <td>51</td> + <td>propanoic acid</td> + <td>-1</td> + <td>H5C3O2</td> + <td>CCC(=O)O</td> + <td>-79.6</td> + <td></td> + <td></td> + <td>-74.1</td> + <td>340.6</td> + <td>-6.5</td> + <td>-9.1</td> + <td>-7.4</td> + <td>-7.8</td> + <td>53</td> + <td>4.9</td> + <td></td> + <td></td> + <td>9.7</td> + <td>48</td> + <td></td> + <td></td> + <td>34,37</td> + </tr> + <tr> + <td>52</td> + <td>hexanoic acid</td> + <td>-1</td> + <td>H11C6O2</td> + <td>CCCCCC(=O)O</td> + <td>-78.1</td> + <td></td> + <td></td> + <td></td> + <td>339.4</td> + <td>-6.2</td> + <td>-10.1</td> + <td>-8.8</td> + <td>-9.3</td> + <td>53</td> + <td>4.9</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>53</td> + <td>prop-2-enoic acid</td> + <td>-1</td> + <td>H3C3O2</td> + <td>C=CC(=O)O</td> + <td>-77.9</td> + <td></td> + <td></td> + <td>-72.1</td> + <td>338</td> + <td>-6.6</td> + <td>-9.4</td> + <td>-7.4</td> + <td>-7.8</td> + <td>46</td> + <td>4.3</td> + <td></td> + <td></td> + <td>9.3</td> + <td>48</td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>54</td> + <td>2-oxopropanoic acid</td> + <td>-1</td> + <td>H3C3O3</td> + <td>CC(=O)C(=O)O</td> + <td>-72</td> + <td></td> + <td></td> + <td></td> + <td>326.9</td> + <td>-9.4</td> + <td>-8.8</td> + <td>-7.2</td> + <td>-6.9</td> + <td>46</td> + <td>2.5</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>55</td> + <td>benzoic acid</td> + <td>-1</td> + <td>H5C7O2</td> + <td>C1=CC=C(C=C1)C(=O)O</td> + <td>-75</td> + <td>-62.6</td> + <td>-70.2</td> + <td>-70.3</td> + <td>333.6</td> + <td>-7.9</td> + <td>-12.2</td> + <td>-10.2</td> + <td>-10.6</td> + <td>46</td> + <td>4.2</td> + <td>11</td> + <td>20.7</td> + <td>9.4</td> + <td>48</td> + <td>26?28</td> + <td>9,11,16</td> + <td>37?39</td> + </tr> + <tr> + <td>56</td> + <td>methanol</td> + <td>-1</td> + <td>H3C1O1</td> + <td>CO</td> + <td>-101.9</td> + <td>-76.5</td> + <td></td> + <td></td> + <td>378.8</td> + <td>-5.1</td> + <td>-5.5</td> + <td>-4.3</td> + <td>-5.2</td> + <td>53</td> + <td>15.5</td> + <td>29</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>57</td> + <td>ethanol</td> + <td>-1</td> + <td>H5C2O1</td> + <td>CCO</td> + <td>-96.5</td> + <td>-70.8</td> + <td></td> + <td></td> + <td>374</td> + <td>-5</td> + <td>-5.7</td> + <td>-4.7</td> + <td>-5.7</td> + <td>53</td> + <td>15.9</td> + <td>29.8</td> + <td></td> + <td></td> + <td>48</td> + <td>31</td> + <td></td> + <td></td> + </tr> + <tr> + <td>58</td> + <td>propan-1-ol</td> + <td>-1</td> + <td>H7C3O1</td> + <td>CCCO</td> + <td>-95</td> + <td></td> + <td></td> + <td></td> + <td>373</td> + <td>-4.8</td> + <td>-5.8</td> + <td>-5</td> + <td>-5.9</td> + <td>53</td> + <td>16.1</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>59</td> + <td>propan-2-ol</td> + <td>-1</td> + <td>H7C3O1</td> + <td>CC(C)O</td> + <td>-92.3</td> + <td>-67.9</td> + <td></td> + <td></td> + <td>371.7</td> + <td>-4.8</td> + <td>-5.8</td> + <td>-5</td> + <td>-6.2</td> + <td>53</td> + <td>17.1</td> + <td>30.3</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>60</td> + <td>butan-2-ol</td> + <td>-1</td> + <td>H9C4O1</td> + <td>CCC(C)O</td> + <td>-89.2</td> + <td></td> + <td></td> + <td></td> + <td>369.4</td> + <td>-4.7</td> + <td>-5.9</td> + <td>-5.3</td> + <td>-6.3</td> + <td>46</td> + <td>17.6</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>61</td> + <td>2-methylpropan-2-ol</td> + <td>-1</td> + <td>H9C4O1</td> + <td>CC(C)(C)O</td> + <td>-87.8</td> + <td>-63.9</td> + <td></td> + <td></td> + <td>370.3</td> + <td>-4.5</td> + <td>-5.8</td> + <td>-5.2</td> + <td>-6.3</td> + <td>53</td> + <td>19.2</td> + <td>32.2</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>62</td> + <td>prop-2-en-1-ol</td> + <td>-1</td> + <td>H5C3O1</td> + <td>C=CCO</td> + <td>-93</td> + <td></td> + <td></td> + <td></td> + <td>369.9</td> + <td>-5.1</td> + <td>-6.6</td> + <td>-5.5</td> + <td>-6.2</td> + <td>53</td> + <td>15.5</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>63</td> + <td>phenylmethanol</td> + <td>-1</td> + <td>H7C7O1</td> + <td>C1=CC=C(C=C1)CO</td> + <td>-88.9</td> + <td></td> + <td></td> + <td></td> + <td>364.2</td> + <td>-6.6</td> + <td>-9.5</td> + <td>-8.4</td> + <td>-9</td> + <td>46</td> + <td>15.4</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>64</td> + <td>2-methoxyethanol</td> + <td>-1</td> + <td>H7C3O2</td> + <td>COCCO</td> + <td>-95.9</td> + <td></td> + <td></td> + <td></td> + <td>370.1</td> + <td>-6.8</td> + <td>-6.2</td> + <td>-5.7</td> + <td>-6.3</td> + <td>53</td> + <td>14.8</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>65</td> + <td>phenol</td> + <td>-1</td> + <td>H5C6O1</td> + <td>C1=CC=C(C=C1)O</td> + <td>-75.5</td> + <td>-61.5</td> + <td>-70.4</td> + <td>-72.1</td> + <td>343.4</td> + <td>-6.6</td> + <td>-10.9</td> + <td>-9.2</td> + <td>-9.4</td> + <td>53</td> + <td>10</td> + <td>18</td> + <td>27</td> + <td>14.4</td> + <td>48</td> + <td>26</td> + <td>9,25</td> + <td>34,40,45</td> + </tr> + <tr> + <td>66</td> + <td>2-methylphenol</td> + <td>-1</td> + <td>H7C7O1</td> + <td>CC1=CC=CC=C1O</td> + <td>-73.6</td> + <td></td> + <td></td> + <td></td> + <td>342.6</td> + <td>-5.9</td> + <td>-10.7</td> + <td>-9.2</td> + <td>-9.4</td> + <td>53</td> + <td>10.3</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>67</td> + <td>3-methylphenol</td> + <td>-1</td> + <td>H7C7O1</td> + <td>CC1=CC(=CC=C1)O</td> + <td>-74.3</td> + <td></td> + <td></td> + <td></td> + <td>343.4</td> + <td>-5.5</td> + <td>-11.1</td> + <td>-9.5</td> + <td>-9.7</td> + <td>53</td> + <td>10.1</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>68</td> + <td>4-methylphenol</td> + <td>-1</td> + <td>H7C7O1</td> + <td>CC1=CC=C(C=C1)O</td> + <td>-76.2</td> + <td></td> + <td></td> + <td></td> + <td>345</td> + <td>-6.1</td> + <td>-11</td> + <td>-9.5</td> + <td>-9.7</td> + <td>53</td> + <td>10.3</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>69</td> + <td>ethane-1,2-diol</td> + <td>-1</td> + <td>H5C2O2</td> + <td>C(CO)O</td> + <td>-98.5</td> + <td></td> + <td></td> + <td></td> + <td>371.1</td> + <td>-9.3</td> + <td>-10</td> + <td>-8</td> + <td>-9.3</td> + <td>53</td> + <td>15.4</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>70</td> + <td>2-methoxyphenol</td> + <td>-1</td> + <td>H7C7O2</td> + <td>COC1=CC=CC=C1O</td> + <td></td> + <td></td> + <td></td> + <td>-70.9</td> + <td>343.7</td> + <td></td> + <td>-8.9</td> + <td>-8.6</td> + <td>-8</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>14.5</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>71</td> + <td>benzene-1,3-diol</td> + <td>-1</td> + <td>H5C6O2</td> + <td>C1=CC(=CC(=C1)O)O</td> + <td>-78.7</td> + <td></td> + <td></td> + <td></td> + <td>340.9</td> + <td>-11.4</td> + <td>-17.6</td> + <td>-13.9</td> + <td>-14.6</td> + <td>46</td> + <td>9.3</td> + <td></td> + <td></td> + <td></td> + <td>51</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>72</td> + <td>benzene-1,4-diol</td> + <td>-1</td> + <td>H5C6O2</td> + <td>C1=CC(=CC=C1O)O</td> + <td>-82.4</td> + <td></td> + <td></td> + <td></td> + <td>344.9</td> + <td>-11.9</td> + <td>-17.3</td> + <td>-13.7</td> + <td>-14.4</td> + <td>46</td> + <td>9.9</td> + <td></td> + <td></td> + <td></td> + <td>51</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>73</td> + <td>hydroperoxymethane</td> + <td>-1</td> + <td>H3C1O2</td> + <td>COO</td> + <td>-98</td> + <td></td> + <td></td> + <td></td> + <td>369.2</td> + <td>-5.3</td> + <td>-7.3</td> + <td>-5.7</td> + <td>-5.9</td> + <td>54</td> + <td>11.5</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>74</td> + <td>hydroperoxyethane</td> + <td>-1</td> + <td>H5C2O2</td> + <td>CCOO</td> + <td>-96.8</td> + <td></td> + <td></td> + <td></td> + <td>368.4</td> + <td>-5.3</td> + <td>-7.4</td> + <td>-6</td> + <td>-6.2</td> + <td>54</td> + <td>11.8</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>75</td> + <td>acetaldehyde</td> + <td>-1</td> + <td>H3C2O1</td> + <td>CC=O</td> + <td>-82.3</td> + <td></td> + <td></td> + <td></td> + <td>362.2</td> + <td>-3.5</td> + <td>-3.9</td> + <td>-4.2</td> + <td>-3.9</td> + <td>46</td> + <td>16.5</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>76</td> + <td>propan-2-one</td> + <td>-1</td> + <td>H5C3O1</td> + <td>CC(=O)C</td> + <td>-82.5</td> + <td>-65.3</td> + <td></td> + <td></td> + <td>365.4</td> + <td>-3.9</td> + <td>-4.3</td> + <td>-4.8</td> + <td>-4.6</td> + <td>53</td> + <td>19</td> + <td>26.5</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>77</td> + <td>pentan-3-one</td> + <td>-1</td> + <td>H9C5O1</td> + <td>CCC(=O)CC</td> + <td>-78.2</td> + <td>-62.1</td> + <td></td> + <td></td> + <td>362.9</td> + <td>-3.3</td> + <td>-4.4</td> + <td>-5.2</td> + <td>-5.1</td> + <td>46</td> + <td>19.9</td> + <td>27.1</td> + <td></td> + <td></td> + <td>48</td> + <td>29</td> + <td></td> + <td></td> + </tr> + <tr> + <td>78</td> + <td>oxidane</td> + <td>1</td> + <td>H3O1</td> + <td>O</td> + <td>-107.2</td> + <td></td> + <td></td> + <td></td> + <td>157.6</td> + <td>-6.3</td> + <td>-7.2</td> + <td>-4.9</td> + <td>-6.4</td> + <td>53</td> + <td>-1.7</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>79</td> + <td>oxidane</td> + <td>-1</td> + <td>H1O1</td> + <td>O</td> + <td>-118.8</td> + <td>-91.2</td> + <td></td> + <td></td> + <td>394.8</td> + <td>-6.3</td> + <td>-7.2</td> + <td>-4.9</td> + <td>-6.4</td> + <td>53</td> + <td>15.7</td> + <td>31.2</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>80</td> + <td>hydrogen peroxide</td> + <td>-1</td> + <td>H1O2</td> + <td>OO</td> + <td>-106</td> + <td></td> + <td></td> + <td></td> + <td>374.2</td> + <td>-8.6</td> + <td>-11.2</td> + <td>-7.9</td> + <td>-8.7</td> + <td>54</td> + <td>11.7</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>81</td> + <td>Hydroperoxylradical</td> + <td>-1</td> + <td>O2</td> + <td>OO</td> + <td>-101.8</td> + <td></td> + <td></td> + <td></td> + <td>362.1</td> + <td>-7</td> + <td>-9.5</td> + <td>-6.9</td> + <td>-7.4</td> + <td>47</td> + <td>4.7</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>82</td> + <td>4-methoxyaniline</td> + <td>1</td> + <td>H10C7N1O1</td> + <td>COC1=CC=C(C=C1)N</td> + <td>-67.3</td> + <td></td> + <td></td> + <td>-71.6</td> + <td>208.3</td> + <td>-7.6</td> + <td>-10.1</td> + <td>-9.6</td> + <td>-9.5</td> + <td>46</td> + <td>5.3</td> + <td></td> + <td></td> + <td>6.9</td> + <td>48</td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>83</td> + <td>4-nitroaniline</td> + <td>1</td> + <td>H7C6N2O2</td> + <td>C1=CC(=CC=C1N)[N+](=O)[O-]</td> + <td>-80.2</td> + <td></td> + <td></td> + <td>-86.2</td> + <td>191.9</td> + <td>-9.9</td> + <td>-17.9</td> + <td>-14.9</td> + <td>-14.8</td> + <td>46</td> + <td>1</td> + <td></td> + <td></td> + <td>1.6</td> + <td>48</td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>84</td> + <td>morpholine</td> + <td>1</td> + <td>H10C4N1O1</td> + <td>C1COCCN1</td> + <td>-65</td> + <td></td> + <td>-59.6</td> + <td></td> + <td>214.5</td> + <td>-7.2</td> + <td>-5.7</td> + <td>-6.1</td> + <td>-7.9</td> + <td>53</td> + <td>8.4</td> + <td></td> + <td>16.6</td> + <td></td> + <td>48</td> + <td></td> + <td>2</td> + <td></td> + </tr> + <tr> + <td>85</td> + <td>acetamide</td> + <td>1</td> + <td>H6C2N1O1</td> + <td>CC(=O)N</td> + <td>-73.6</td> + <td></td> + <td></td> + <td></td> + <td>196.1</td> + <td>-9.7</td> + <td>-10.3</td> + <td>-8.8</td> + <td>-10.1</td> + <td>53</td> + <td>-0.6</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>86</td> + <td>benzamide</td> + <td>1</td> + <td>H8C7N1O1</td> + <td>C1=CC=C(C=C1)C(=O)N</td> + <td>-66.8</td> + <td></td> + <td>-59.3</td> + <td></td> + <td>203</td> + <td>-10.9</td> + <td>-13.7</td> + <td>-11.8</td> + <td>-12.6</td> + <td>46</td> + <td>-1.4</td> + <td></td> + <td>3.8</td> + <td></td> + <td>48</td> + <td></td> + <td>3</td> + <td></td> + </tr> + <tr> + <td>87</td> + <td>2-nitrophenol</td> + <td>-1</td> + <td>H4C6N1O3</td> + <td>C1=CC=C(C(=C1)[N+](=O)[O-])O</td> + <td>-66.1</td> + <td></td> + <td></td> + <td></td> + <td>332.2</td> + <td>-4.5</td> + <td>-8.7</td> + <td>-8.5</td> + <td>-7.8</td> + <td>46</td> + <td>7.2</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>88</td> + <td>3-nitrophenol</td> + <td>-1</td> + <td>H4C6N1O3</td> + <td>C1=CC(=CC(=C1)O)[N+](=O)[O-]</td> + <td>-66.1</td> + <td></td> + <td>-64.3</td> + <td>-64.3</td> + <td>328.8</td> + <td>-9.6</td> + <td>-15.8</td> + <td>-13.4</td> + <td>-13.3</td> + <td>46</td> + <td>8.4</td> + <td></td> + <td>23.9</td> + <td>12.3</td> + <td>48</td> + <td></td> + <td>17</td> + <td>34,40,41</td> + </tr> + <tr> + <td>89</td> + <td>4-nitrophenol</td> + <td>-1</td> + <td>H4C6N1O3</td> + <td>C1=CC(=CC=C1[N+](=O)[O-])O</td> + <td>-62.2</td> + <td>-55.8</td> + <td>-62.8</td> + <td>-59.8</td> + <td>322.1</td> + <td>-10.6</td> + <td>-16.7</td> + <td>-14.2</td> + <td>-14.2</td> + <td>46</td> + <td>7.1</td> + <td>10.8</td> + <td>20.7</td> + <td>11.3</td> + <td>48</td> + <td>26</td> + <td>12,16</td> + <td>34,37</td> + </tr> + <tr> + <td>90</td> + <td>nitromethane</td> + <td>-1</td> + <td>H2C1N1O2</td> + <td>C[N+](=O)[O-]</td> + <td>-83.6</td> + <td>-68.6</td> + <td></td> + <td></td> + <td>354.3</td> + <td>-4</td> + <td>-5.9</td> + <td>-6</td> + <td>-5.1</td> + <td>46</td> + <td>10.2</td> + <td>17.2</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>91</td> + <td>4-nitroaniline</td> + <td>-1</td> + <td>H5C6N2O2</td> + <td>C1=CC(=CC=C1N)[N+](=O)[O-]</td> + <td>-62.7</td> + <td>-59.6</td> + <td></td> + <td></td> + <td>338.5</td> + <td>-9.9</td> + <td>-17.8</td> + <td>-14.9</td> + <td>-14.8</td> + <td>46</td> + <td>18.2</td> + <td>20.9</td> + <td></td> + <td></td> + <td>48</td> + <td>30</td> + <td></td> + <td></td> + </tr> + <tr> + <td>92</td> + <td>acetamide</td> + <td>-1</td> + <td>H4C2N1O1</td> + <td>CC(=O)N</td> + <td>-86.8</td> + <td>-65.8</td> + <td></td> + <td></td> + <td>358.6</td> + <td>-9.7</td> + <td>-10.3</td> + <td>-8.8</td> + <td>-10.1</td> + <td>53</td> + <td>15.1</td> + <td>25.5</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>93</td> + <td>methylsulfanylmethane</td> + <td>1</td> + <td>H7C2S1</td> + <td>CSC</td> + <td>-61.7</td> + <td></td> + <td></td> + <td></td> + <td>191.1</td> + <td>-1.5</td> + <td>-3.3</td> + <td>-3.9</td> + <td>-3.3</td> + <td>53</td> + <td>-7</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>94</td> + <td>methanethiol</td> + <td>-1</td> + <td>H3C1S1</td> + <td>CS</td> + <td>-78.8</td> + <td></td> + <td></td> + <td></td> + <td>352.5</td> + <td>-1.2</td> + <td>-3.2</td> + <td>-3.5</td> + <td>-2.9</td> + <td>53</td> + <td>10.3</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>95</td> + <td>ethanethiol</td> + <td>-1</td> + <td>H5C2S1</td> + <td>CCS</td> + <td>-75.8</td> + <td></td> + <td></td> + <td></td> + <td>349.8</td> + <td>-1.3</td> + <td>-3.4</td> + <td>-3.8</td> + <td>-3.3</td> + <td>53</td> + <td>10.6</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>96</td> + <td>propane-1-thiol</td> + <td>-1</td> + <td>H7C3S1</td> + <td>CCCS</td> + <td>-74.9</td> + <td></td> + <td></td> + <td></td> + <td>349.2</td> + <td>-1.1</td> + <td>-3.5</td> + <td>-4.1</td> + <td>-3.6</td> + <td>53</td> + <td>10.7</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>97</td> + <td>benzenethiol</td> + <td>-1</td> + <td>H5C6S1</td> + <td>C1=CC=C(C=C1)S</td> + <td>-66.4</td> + <td>-58.5</td> + <td></td> + <td></td> + <td>333.7</td> + <td>-2.6</td> + <td>-7.1</td> + <td>-7.1</td> + <td>-6.5</td> + <td>53</td> + <td>6.6</td> + <td>10.3</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>98</td> + <td>sulfane</td> + <td>-1</td> + <td>H1S1</td> + <td>S</td> + <td>-77.4</td> + <td></td> + <td></td> + <td></td> + <td>347.1</td> + <td>-0.7</td> + <td>-3.1</td> + <td>-3.1</td> + <td>-2.5</td> + <td>53</td> + <td>7</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>99</td> + <td>methylsulfinylmethane</td> + <td>1</td> + <td>H7C2O1S1</td> + <td>CS(=O)C</td> + <td>-62.8</td> + <td></td> + <td>-55.6</td> + <td></td> + <td>205.7</td> + <td>-9.8</td> + <td>-7.4</td> + <td>-8.1</td> + <td>-8.5</td> + <td>46</td> + <td>-1.5</td> + <td></td> + <td>5.8</td> + <td></td> + <td>48</td> + <td></td> + <td>5</td> + <td></td> + </tr> + <tr> + <td>100</td> + <td>methylsulfinylmethane</td> + <td>-1</td> + <td>H5C2O1S1</td> + <td>CS(=O)C</td> + <td>-74.4</td> + <td>-61.8</td> + <td></td> + <td></td> + <td>370.5</td> + <td>-9.8</td> + <td>-7.4</td> + <td>-8.1</td> + <td>-8.5</td> + <td>46</td> + <td>33</td> + <td>35</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>101</td> + <td>fluorane</td> + <td>-1</td> + <td>F1</td> + <td>F</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>374.8</td> + <td></td> + <td>-8.3</td> + <td>-5.7</td> + <td>-6.4</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>102</td> + <td>chlorane</td> + <td>-1</td> + <td>CL1</td> + <td>Cl</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>329.3</td> + <td></td> + <td>-5</td> + <td>-3.4</td> + <td>-3.6</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>103</td> + <td>bromane</td> + <td>-1</td> + <td>BR1</td> + <td>Br</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>319.3</td> + <td></td> + <td>-4.2</td> + <td>-3.2</td> + <td>-3.2</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>104</td> + <td>chloroform</td> + <td>-1</td> + <td>C1CL3</td> + <td>C(Cl)(Cl)Cl</td> + <td>-59</td> + <td></td> + <td></td> + <td></td> + <td>351.5</td> + <td>-1.1</td> + <td>-4.4</td> + <td>-4.5</td> + <td>-4</td> + <td>53</td> + <td>24</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>105</td> + <td>2,2,2-trifluoroacetic acid</td> + <td>-1</td> + <td>C2O2F3</td> + <td>C(=O)(C(F)(F)F)O</td> + <td>-61.4</td> + <td>-52.8</td> + <td>-60.6</td> + <td></td> + <td>315.6</td> + <td>-7.3</td> + <td>-10.2</td> + <td>-7.6</td> + <td>-8.3</td> + <td>46</td> + <td>0.5</td> + <td>3.5</td> + <td>12.7</td> + <td></td> + <td>48</td> + <td>26</td> + <td>10</td> + <td></td> + </tr> + <tr> + <td>106</td> + <td>2-chloroacetic acid</td> + <td>-1</td> + <td>H2C2O2CL1</td> + <td>C(C(=O)O)Cl</td> + <td>-72.5</td> + <td></td> + <td>-69.1</td> + <td>-66.6</td> + <td>328.6</td> + <td>-8.7</td> + <td>-12</td> + <td>-9.9</td> + <td>-9.9</td> + <td>46</td> + <td>2.9</td> + <td></td> + <td>17.6</td> + <td>7.9</td> + <td>48</td> + <td></td> + <td>2</td> + <td>34,39</td> + </tr> + <tr> + <td>107</td> + <td>2,2-dichloroacetic acid</td> + <td>-1</td> + <td>H1C2O2CL2</td> + <td>C(C(=O)O)(Cl)Cl</td> + <td>-64.5</td> + <td>-56.8</td> + <td>-66.1</td> + <td>-61.7</td> + <td>320.6</td> + <td>-6.6</td> + <td>-13.1</td> + <td>-10.6</td> + <td>-10.7</td> + <td>46</td> + <td>1.4</td> + <td>6.4</td> + <td>14.5</td> + <td>6.3</td> + <td>48</td> + <td>26</td> + <td>10,16</td> + <td>18,34,43</td> + </tr> + <tr> + <td>108</td> + <td>2,2,2-trifluoroethanol</td> + <td>-1</td> + <td>H2C2O1F3</td> + <td>C(C(F)(F)F)O</td> + <td>-81.7</td> + <td>-62.4</td> + <td></td> + <td></td> + <td>355.1</td> + <td>-4.3</td> + <td>-7.6</td> + <td>-6</td> + <td>-6.2</td> + <td>53</td> + <td>12.4</td> + <td>23.5</td> + <td></td> + <td></td> + <td>48</td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>109</td> + <td>1,1,1,3,3,3-hexafluoropropan-2-ol</td> + <td>-1</td> + <td>H1C3O1F6</td> + <td>C(C(F)(F)F)(C(F)(F)F)O</td> + <td>-68.3</td> + <td></td> + <td></td> + <td></td> + <td>338</td> + <td>-3.8</td> + <td>-8.5</td> + <td>-6.6</td> + <td>-6.9</td> + <td>53</td> + <td>9.3</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>110</td> + <td>2-chlorophenol</td> + <td>-1</td> + <td>H4C6O1CL1</td> + <td>C1=CC=C(C(=C1)O)Cl</td> + <td>-69.8</td> + <td></td> + <td></td> + <td>-66.9</td> + <td>337.7</td> + <td>-4.5</td> + <td>-9.8</td> + <td>-7.9</td> + <td>-8</td> + <td>46</td> + <td>8.5</td> + <td></td> + <td></td> + <td>13</td> + <td>48</td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>111</td> + <td>4-chlorophenol</td> + <td>-1</td> + <td>H4C6O1CL1</td> + <td>C1=CC(=CC=C1O)Cl</td> + <td>-69</td> + <td></td> + <td></td> + <td></td> + <td>336.5</td> + <td>-6.2</td> + <td>-12.5</td> + <td>-10.5</td> + <td>-10.7</td> + <td>46</td> + <td>9.4</td> + <td></td> + <td></td> + <td></td> + <td>48</td> + <td></td> + <td></td> + <td></td> + </tr> + <tr> + <td>112</td> + <td>3-chloroaniline</td> + <td>1</td> + <td>H7C6N1CL1</td> + <td>C1=CC(=CC(=C1)Cl)N</td> + <td>-71.7</td> + <td></td> + <td></td> + <td>-76.7</td> + <td>199.7</td> + <td>-5.8</td> + <td>-10.8</td> + <td>-9.5</td> + <td>-9.2</td> + <td>46</td> + <td>3.5</td> + <td></td> + <td></td> + <td>4.5</td> + <td>48</td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>113</td> + <td>4-chloroaniline</td> + <td>1</td> + <td>H7C6N1CL1</td> + <td>C1=CC(=CC=C1N)Cl</td> + <td>-72.9</td> + <td></td> + <td></td> + <td>-77.8</td> + <td>199.3</td> + <td>-5.9</td> + <td>-10.7</td> + <td>-9.5</td> + <td>-9.2</td> + <td>46</td> + <td>4</td> + <td></td> + <td></td> + <td>5</td> + <td>48</td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>114</td> + <td>1-methylpiperidine</td> + <td>1</td> + <td>H14C6N1</td> + <td>CN1CCCCC1</td> + <td></td> + <td></td> + <td></td> + <td>-49.5</td> + <td>230.9</td> + <td></td> + <td>-3.4</td> + <td>-4.2</td> + <td>-5.8</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>9.9</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>115</td> + <td>2,4-dimethylpyridine</td> + <td>1</td> + <td>H10C7N1</td> + <td>CC1=CC(=NC=C1)C</td> + <td></td> + <td></td> + <td>-47.6</td> + <td></td> + <td>223.5</td> + <td></td> + <td>-6</td> + <td>-6.6</td> + <td>-7.6</td> + <td></td> + <td></td> + <td></td> + <td>14.1</td> + <td></td> + <td></td> + <td></td> + <td>1</td> + <td></td> + </tr> + <tr> + <td>116</td> + <td>2,6-dimethylpyridine</td> + <td>1</td> + <td>H10C7N1</td> + <td>CC1=NC(=CC=C1)C</td> + <td></td> + <td></td> + <td></td> + <td>-54.7</td> + <td>223.1</td> + <td></td> + <td>-5.6</td> + <td>-6.1</td> + <td>-7.3</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>6.9</td> + <td></td> + <td></td> + <td></td> + <td>34,35</td> + </tr> + <tr> + <td>117</td> + <td>2-methylpyridine</td> + <td>1</td> + <td>H8C6N1</td> + <td>CC1=CC=CC=N1</td> + <td></td> + <td></td> + <td></td> + <td>-56.8</td> + <td>219.7</td> + <td></td> + <td>-5.8</td> + <td>-6</td> + <td>-7</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>6.2</td> + <td></td> + <td></td> + <td></td> + <td>34,35</td> + </tr> + <tr> + <td>118</td> + <td>3-bromoaniline</td> + <td>1</td> + <td>H7C6N1BR1</td> + <td>C1=CC(=CC(=C1)Br)N</td> + <td></td> + <td></td> + <td></td> + <td>-77</td> + <td>200</td> + <td></td> + <td>-11.5</td> + <td>-10.2</td> + <td>-9.9</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>4.4</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>119</td> + <td>3-methoxyaniline</td> + <td>1</td> + <td>H10C7N1O1</td> + <td>COC1=CC=CC(=C1)N</td> + <td></td> + <td></td> + <td></td> + <td>-73.7</td> + <td>205.3</td> + <td></td> + <td>-10.8</td> + <td>-10</td> + <td>-9.7</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>6</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>120</td> + <td>3-methylpyridine</td> + <td>1</td> + <td>H8C6N1</td> + <td>CC1=CN=CC=C1</td> + <td></td> + <td></td> + <td></td> + <td>-57.9</td> + <td>218.1</td> + <td></td> + <td>-6</td> + <td>-6.3</td> + <td>-7.1</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>5.8</td> + <td></td> + <td></td> + <td></td> + <td>34,35</td> + </tr> + <tr> + <td>121</td> + <td>pyridine-4-carbonitrile</td> + <td>1</td> + <td>H5C6N2</td> + <td>C1=CN=CC=C1C#N</td> + <td></td> + <td></td> + <td></td> + <td>-72.5</td> + <td>203.1</td> + <td></td> + <td>-8.3</td> + <td>-7.9</td> + <td>-8.2</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>4.6</td> + <td></td> + <td></td> + <td></td> + <td>36</td> + </tr> + <tr> + <td>122</td> + <td>4-ethylpyridine</td> + <td>1</td> + <td>H10C7N1</td> + <td>CCC1=CC=NC=C1</td> + <td></td> + <td></td> + <td></td> + <td>-56.7</td> + <td>220.3</td> + <td></td> + <td>-6.2</td> + <td>-6.8</td> + <td>-7.6</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>6.1</td> + <td></td> + <td></td> + <td></td> + <td>34,36</td> + </tr> + <tr> + <td>123</td> + <td>4-methylbenzoic acid</td> + <td>1</td> + <td>H9C8O2</td> + <td>CC1=CC=C(C=C1)C(=O)O</td> + <td></td> + <td></td> + <td>-66.5</td> + <td></td> + <td>190</td> + <td></td> + <td>-12.4</td> + <td>-10.6</td> + <td>-11.1</td> + <td></td> + <td></td> + <td></td> + <td>0.4</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>34,37,38</td> + </tr> + <tr> + <td>124</td> + <td>4-methylpyridine</td> + <td>1</td> + <td>H8C6N1</td> + <td>CC1=CC=NC=C1</td> + <td></td> + <td></td> + <td></td> + <td>-57.5</td> + <td>219.1</td> + <td></td> + <td>-6.1</td> + <td>-6.4</td> + <td>-7.3</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>6.1</td> + <td></td> + <td></td> + <td></td> + <td>34?36</td> + </tr> + <tr> + <td>125</td> + <td>4-phenylpyridine</td> + <td>1</td> + <td>H10C11N1</td> + <td>C1=CC=C(C=C1)C2=CC=NC=C2</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-9.8</td> + <td>-10</td> + <td>-10.7</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>5.8</td> + <td></td> + <td></td> + <td></td> + <td>34,36</td> + </tr> + <tr> + <td>126</td> + <td>acetic acid</td> + <td>1</td> + <td>H5C2O2</td> + <td>CC(=O)O</td> + <td></td> + <td></td> + <td>-76.8</td> + <td></td> + <td>177.2</td> + <td></td> + <td>-9</td> + <td>-7.2</td> + <td>-7.6</td> + <td></td> + <td></td> + <td></td> + <td>1.1</td> + <td></td> + <td></td> + <td></td> + <td>3,4</td> + <td></td> + </tr> + <tr> + <td>127</td> + <td>benzoic acid</td> + <td>1</td> + <td>H7C7O2</td> + <td>C1=CC=C(C=C1)C(=O)O</td> + <td></td> + <td></td> + <td>-68.5</td> + <td></td> + <td>187</td> + <td></td> + <td>-12.2</td> + <td>-10.1</td> + <td>-10.6</td> + <td></td> + <td></td> + <td></td> + <td>0</td> + <td></td> + <td></td> + <td></td> + <td>3</td> + <td></td> + </tr> + <tr> + <td>128</td> + <td>phenylmethanamine</td> + <td>1</td> + <td>H10C7N1</td> + <td>C1=CC=C(C=C1)CN</td> + <td></td> + <td></td> + <td>-62.2</td> + <td></td> + <td>213.4</td> + <td></td> + <td>-7.1</td> + <td>-7.3</td> + <td>-8.5</td> + <td></td> + <td></td> + <td></td> + <td>16.8</td> + <td></td> + <td></td> + <td></td> + <td>9?11</td> + <td></td> + </tr> + <tr> + <td>129</td> + <td>2-methyl-N-(2-methylpropyl)propan-1-amine</td> + <td>1</td> + <td>H20C8N1</td> + <td>CC(C)CNCC(C)C</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-3.7</td> + <td>-4.8</td> + <td>-6.4</td> + <td></td> + <td></td> + <td></td> + <td>17.9</td> + <td></td> + <td></td> + <td></td> + <td>2</td> + <td></td> + </tr> + <tr> + <td>130</td> + <td>N-butylbutan-1-amine</td> + <td>1</td> + <td>H20C8N1</td> + <td>CCCCNCCCC</td> + <td></td> + <td></td> + <td>-51.6</td> + <td></td> + <td>223.6</td> + <td></td> + <td>-3.9</td> + <td>-5</td> + <td>-6.6</td> + <td></td> + <td></td> + <td></td> + <td>18.3</td> + <td></td> + <td></td> + <td></td> + <td>2</td> + <td></td> + </tr> + <tr> + <td>131</td> + <td>ethanamine</td> + <td>1</td> + <td>H8C2N1</td> + <td>CCN</td> + <td></td> + <td></td> + <td>-63.2</td> + <td>-70.6</td> + <td>210.7</td> + <td></td> + <td>-3.2</td> + <td>-3.5</td> + <td>-5.2</td> + <td></td> + <td></td> + <td></td> + <td>18.4</td> + <td>11</td> + <td></td> + <td></td> + <td>2</td> + <td>34</td> + </tr> + <tr> + <td>132</td> + <td>sulfane</td> + <td>1</td> + <td>H3S1</td> + <td>S</td> + <td></td> + <td></td> + <td>-87.9</td> + <td></td> + <td>161.1</td> + <td></td> + <td>-3.1</td> + <td>-3.1</td> + <td>-2.5</td> + <td></td> + <td></td> + <td></td> + <td>0.5</td> + <td></td> + <td></td> + <td></td> + <td>3</td> + <td></td> + </tr> + <tr> + <td>133</td> + <td>2-methylpropan-1-amine</td> + <td>1</td> + <td>H12C4N1</td> + <td>CC(C)CN</td> + <td></td> + <td></td> + <td>-60.3</td> + <td></td> + <td>213.6</td> + <td></td> + <td>-3.7</td> + <td>-4.2</td> + <td>-5.8</td> + <td></td> + <td></td> + <td></td> + <td>17.9</td> + <td></td> + <td></td> + <td></td> + <td>2</td> + <td></td> + </tr> + <tr> + <td>134</td> + <td>anisole</td> + <td>1</td> + <td>H9C7O1</td> + <td>COC1=CC=CC=C1</td> + <td></td> + <td></td> + <td>-69.5</td> + <td></td> + <td>181.4</td> + <td></td> + <td>-5.8</td> + <td>-6.2</td> + <td>-5.8</td> + <td></td> + <td></td> + <td></td> + <td>-0.5</td> + <td></td> + <td></td> + <td></td> + <td>3</td> + <td></td> + </tr> + <tr> + <td>135</td> + <td>butan-1-ol</td> + <td>1</td> + <td>H11C4O1</td> + <td>CCCCO</td> + <td></td> + <td></td> + <td>-72.8</td> + <td></td> + <td>181</td> + <td></td> + <td>-6.3</td> + <td>-5.5</td> + <td>-6.5</td> + <td></td> + <td></td> + <td></td> + <td>2.2</td> + <td></td> + <td></td> + <td></td> + <td>6</td> + <td></td> + </tr> + <tr> + <td>136</td> + <td>butan-1-amine</td> + <td>1</td> + <td>H12C4N1</td> + <td>CCCCN</td> + <td></td> + <td></td> + <td>-61.7</td> + <td>-69.8</td> + <td>212.8</td> + <td></td> + <td>-3.7</td> + <td>-4.1</td> + <td>-5.7</td> + <td></td> + <td></td> + <td></td> + <td>18.3</td> + <td>11.5</td> + <td></td> + <td></td> + <td>2</td> + <td>34</td> + </tr> + <tr> + <td>137</td> + <td>phenol</td> + <td>1</td> + <td>H7C6O1</td> + <td>C1=CC=C(C=C1)O</td> + <td></td> + <td></td> + <td>-83.6</td> + <td></td> + <td>171.5</td> + <td></td> + <td>-11</td> + <td>-9.2</td> + <td>-9.4</td> + <td></td> + <td></td> + <td></td> + <td>0.4</td> + <td></td> + <td></td> + <td></td> + <td>3</td> + <td></td> + </tr> + <tr> + <td>138</td> + <td>2-methylpropan-2-ol</td> + <td>1</td> + <td>H11C4O1</td> + <td>CC(C)(C)O</td> + <td></td> + <td></td> + <td>-68</td> + <td></td> + <td>187.2</td> + <td></td> + <td>-5.8</td> + <td>-5.3</td> + <td>-6.4</td> + <td></td> + <td></td> + <td></td> + <td>3.4</td> + <td></td> + <td></td> + <td></td> + <td>6</td> + <td></td> + </tr> + <tr> + <td>139</td> + <td>oxolane</td> + <td>1</td> + <td>H9C4O1</td> + <td>C1CCOC1</td> + <td></td> + <td></td> + <td>-60.9</td> + <td></td> + <td>189.9</td> + <td></td> + <td>-3.3</td> + <td>-4</td> + <td>-4.6</td> + <td></td> + <td></td> + <td></td> + <td>1.1</td> + <td></td> + <td></td> + <td></td> + <td>3</td> + <td></td> + </tr> + <tr> + <td>140</td> + <td>ethanethioamide</td> + <td>1</td> + <td>H6C2N1S1</td> + <td>CC(=S)N</td> + <td></td> + <td></td> + <td>-60.1</td> + <td></td> + <td>202.4</td> + <td></td> + <td>-13.1</td> + <td>-10.8</td> + <td>-10.5</td> + <td></td> + <td></td> + <td></td> + <td>4.7</td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>141</td> + <td>N,N-dibutylbutan-1-amine</td> + <td>1</td> + <td>H28C12N1</td> + <td>CCCCN(CCCC)CCCC</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-3.6</td> + <td>-5.3</td> + <td>-7.1</td> + <td></td> + <td></td> + <td></td> + <td>18.1</td> + <td></td> + <td></td> + <td></td> + <td>2</td> + <td></td> + </tr> + <tr> + <td>142</td> + <td>2H-triazole</td> + <td>-1</td> + <td>H2C2N3</td> + <td>C1=NNN=C1</td> + <td></td> + <td>-63.2</td> + <td></td> + <td></td> + <td>339.8</td> + <td></td> + <td>-10.6</td> + <td>-8</td> + <td>-9</td> + <td></td> + <td></td> + <td>13.9</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>143</td> + <td>1H-1,2,4-triazole</td> + <td>-1</td> + <td>H2C2N3</td> + <td>C1=NC=NN1</td> + <td></td> + <td>-59.4</td> + <td></td> + <td></td> + <td>332</td> + <td></td> + <td>-15.8</td> + <td>-13.8</td> + <td>-15.8</td> + <td></td> + <td></td> + <td>14.8</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>144</td> + <td>2,4,6-trimethylbenzoic acid</td> + <td>-1</td> + <td>H11C10O2</td> + <td>CC1=CC(=C(C(=C1)C)C(=O)O)C</td> + <td></td> + <td></td> + <td>-69.8</td> + <td></td> + <td>331.8</td> + <td></td> + <td>-12.9</td> + <td>-11.5</td> + <td>-11.9</td> + <td></td> + <td></td> + <td></td> + <td>20.6</td> + <td></td> + <td></td> + <td></td> + <td>8</td> + <td></td> + </tr> + <tr> + <td>145</td> + <td>2,4-dinitrophenol</td> + <td>-1</td> + <td>H3C6N2O5</td> + <td>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O</td> + <td></td> + <td>-51.5</td> + <td>-58.7</td> + <td>-54.2</td> + <td>315.2</td> + <td></td> + <td>-12.5</td> + <td>-11.7</td> + <td>-10.7</td> + <td></td> + <td></td> + <td>5.8</td> + <td>16.8</td> + <td>7.8</td> + <td></td> + <td>14,26</td> + <td>2</td> + <td>34,37,38</td> + </tr> + <tr> + <td>146</td> + <td>2-chlorobenzoic acid</td> + <td>-1</td> + <td>H4C7O2CL1</td> + <td>C1=CC=C(C(=C1)C(=O)O)Cl</td> + <td></td> + <td>-62.7</td> + <td>-70.3</td> + <td>-68.8</td> + <td>329.8</td> + <td></td> + <td>-13.9</td> + <td>-11.8</td> + <td>-12.1</td> + <td></td> + <td></td> + <td>9.3</td> + <td>19</td> + <td>8.8</td> + <td></td> + <td>14</td> + <td>8</td> + <td>34</td> + </tr> + <tr> + <td>147</td> + <td>2-fluorobenzoic acid</td> + <td>-1</td> + <td>H4C7O2F1</td> + <td>C1=CC=C(C(=C1)C(=O)O)F</td> + <td></td> + <td></td> + <td></td> + <td>-70.2</td> + <td>331.9</td> + <td></td> + <td>-12.6</td> + <td>-10.5</td> + <td>-10.8</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>8.4</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>148</td> + <td>2-fluorophenol</td> + <td>-1</td> + <td>H4C6O1F1</td> + <td>C1=CC=C(C(=C1)O)F</td> + <td></td> + <td></td> + <td></td> + <td>-69.7</td> + <td>340.4</td> + <td></td> + <td>-9.6</td> + <td>-7.9</td> + <td>-8</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>12.9</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>149</td> + <td>2-hydroxybenzoic acid</td> + <td>-1</td> + <td>H5C7O3</td> + <td>C1=CC=C(C(=C1)C(=O)O)O</td> + <td></td> + <td></td> + <td>-62.3</td> + <td>-58.8</td> + <td>318.1</td> + <td></td> + <td>-14.7</td> + <td>-12.2</td> + <td>-12.6</td> + <td></td> + <td></td> + <td></td> + <td>16.7</td> + <td>8</td> + <td></td> + <td></td> + <td>12</td> + <td>39</td> + </tr> + <tr> + <td>150</td> + <td>1,3-dihydroinden-2-one</td> + <td>-1</td> + <td>H7C9O1</td> + <td>C1C(=O)CC2=CC=CC=C21</td> + <td></td> + <td>-59.7</td> + <td></td> + <td></td> + <td>342.8</td> + <td></td> + <td>-8.4</td> + <td>-8.8</td> + <td>-8.3</td> + <td></td> + <td></td> + <td>17</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>151</td> + <td>2-methoxyacetamide</td> + <td>-1</td> + <td>H6C3N1O2</td> + <td>COCC(=O)N</td> + <td></td> + <td>-67.5</td> + <td></td> + <td></td> + <td>358.3</td> + <td></td> + <td>-10</td> + <td>-9</td> + <td>-9.8</td> + <td></td> + <td></td> + <td>23.9</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>152</td> + <td>naphthalen-2-ol</td> + <td>-1</td> + <td>H7C10O1</td> + <td>C1=CC=C2C=C(C=CC2=C1)O</td> + <td></td> + <td>-59.2</td> + <td></td> + <td></td> + <td>336.9</td> + <td></td> + <td>-13.9</td> + <td>-12</td> + <td>-12.3</td> + <td></td> + <td></td> + <td>17.1</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>153</td> + <td>2-nitrobenzoic acid</td> + <td>-1</td> + <td>H4C7N1O4</td> + <td>C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]</td> + <td></td> + <td>-61.6</td> + <td>-68.3</td> + <td>-66.7</td> + <td>324</td> + <td></td> + <td>-17</td> + <td>-14.5</td> + <td>-14.3</td> + <td></td> + <td></td> + <td>8.2</td> + <td>18.2</td> + <td>7.7</td> + <td></td> + <td>14</td> + <td>2</td> + <td>39</td> + </tr> + <tr> + <td>154</td> + <td>2-nitropropane</td> + <td>-1</td> + <td>H6C3N1O2</td> + <td>CC(C)[N+](=O)[O-]</td> + <td></td> + <td>-65.9</td> + <td></td> + <td></td> + <td>351.8</td> + <td></td> + <td>-5.4</td> + <td>-5.8</td> + <td>-5</td> + <td></td> + <td></td> + <td>16.9</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>155</td> + <td>2-tert-butylphenol</td> + <td>-1</td> + <td>H13C10O1</td> + <td>CC(C)(C)C1=CC=CC=C1O</td> + <td></td> + <td></td> + <td></td> + <td>-65.6</td> + <td>338.8</td> + <td></td> + <td>-11.4</td> + <td>-10.1</td> + <td>-10.4</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>16.5</td> + <td></td> + <td></td> + <td></td> + <td>34,40</td> + </tr> + <tr> + <td>156</td> + <td>3,4,5-trichlorophenol</td> + <td>-1</td> + <td>H2C6O1CL3</td> + <td>C1=C(C=C(C(=C1Cl)Cl)Cl)O</td> + <td></td> + <td></td> + <td>-60.9</td> + <td></td> + <td>324.5</td> + <td></td> + <td>-14.6</td> + <td>-12.4</td> + <td>-12.8</td> + <td></td> + <td></td> + <td></td> + <td>22.5</td> + <td></td> + <td></td> + <td></td> + <td>15</td> + <td></td> + </tr> + <tr> + <td>157</td> + <td>3,4-dimethylbenzoic acid</td> + <td>-1</td> + <td>H9C9O2</td> + <td>CC1=C(C=C(C=C1)C(=O)O)C</td> + <td></td> + <td>-60.3</td> + <td>-68.3</td> + <td>-68.6</td> + <td>331.2</td> + <td></td> + <td>-13</td> + <td>-11.4</td> + <td>-11.8</td> + <td></td> + <td></td> + <td>11.4</td> + <td>21.2</td> + <td>9.7</td> + <td></td> + <td>14</td> + <td>16</td> + <td>16,34</td> + </tr> + <tr> + <td>158</td> + <td>3-aminobenzoic acid</td> + <td>-1</td> + <td>H6C7N1O2</td> + <td>C1=CC(=CC(=C1)N)C(=O)O</td> + <td></td> + <td>-68.7</td> + <td></td> + <td></td> + <td>334.8</td> + <td></td> + <td>-17.1</td> + <td>-13.8</td> + <td>-14.3</td> + <td></td> + <td></td> + <td>11</td> + <td></td> + <td></td> + <td></td> + <td>14,27,28</td> + <td></td> + <td></td> + </tr> + <tr> + <td>159</td> + <td>pyridin-3-amine</td> + <td>-1</td> + <td>H5C5N2</td> + <td>C1=CC(=CN=C1)N</td> + <td></td> + <td>-60.7</td> + <td></td> + <td></td> + <td>356.8</td> + <td></td> + <td>-11.1</td> + <td>-9.8</td> + <td>-10.9</td> + <td></td> + <td></td> + <td>28.5</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>160</td> + <td>3-chlorobenzoic acid</td> + <td>-1</td> + <td>H4C7O2CL1</td> + <td>C1=CC(=CC(=C1)Cl)C(=O)O</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-13.3</td> + <td>-11.1</td> + <td>-11.5</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>8.7</td> + <td></td> + <td></td> + <td></td> + <td>37</td> + </tr> + <tr> + <td>161</td> + <td>3-chlorophenol</td> + <td>-1</td> + <td>H4C6O1CL1</td> + <td>C1=CC(=CC(=C1)Cl)O</td> + <td></td> + <td></td> + <td>-66.2</td> + <td>-66.9</td> + <td>335.2</td> + <td></td> + <td>-12.4</td> + <td>-10.4</td> + <td>-10.7</td> + <td></td> + <td></td> + <td></td> + <td>25</td> + <td>13.1</td> + <td></td> + <td></td> + <td>15</td> + <td>34</td> + </tr> + <tr> + <td>162</td> + <td>3-cyanobenzoic acid</td> + <td>-1</td> + <td>H4C8N1O2</td> + <td>C1=CC(=CC(=C1)C(=O)O)C#N</td> + <td></td> + <td></td> + <td></td> + <td>-64.8</td> + <td>323.8</td> + <td></td> + <td>-16</td> + <td>-13.3</td> + <td>-13.7</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>8.5</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>163</td> + <td>3-hydroxybenzoic acid</td> + <td>-1</td> + <td>H5C7O3</td> + <td>C1=CC(=CC(=C1)O)C(=O)O</td> + <td></td> + <td>-67</td> + <td></td> + <td>-73</td> + <td>331.6</td> + <td></td> + <td>-18.8</td> + <td>-14.6</td> + <td>-15.6</td> + <td></td> + <td></td> + <td>11.1</td> + <td></td> + <td>9.6</td> + <td></td> + <td>28</td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>164</td> + <td>3-methylbenzoic acid</td> + <td>-1</td> + <td>H7C8O2</td> + <td>CC1=CC(=CC=C1)C(=O)O</td> + <td></td> + <td>-64.8</td> + <td></td> + <td>-72.8</td> + <td>335.7</td> + <td></td> + <td>-12.3</td> + <td>-10.5</td> + <td>-11</td> + <td></td> + <td></td> + <td>11</td> + <td></td> + <td>9.4</td> + <td></td> + <td>14,28</td> + <td></td> + <td>34,37,38</td> + </tr> + <tr> + <td>165</td> + <td>3-nitrobenzoic acid</td> + <td>-1</td> + <td>H4C7N1O4</td> + <td>C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O</td> + <td></td> + <td></td> + <td>-65.3</td> + <td>-64.7</td> + <td>323.4</td> + <td></td> + <td>-16.1</td> + <td>-13.5</td> + <td>-13.7</td> + <td></td> + <td></td> + <td></td> + <td>19.3</td> + <td>8.3</td> + <td></td> + <td></td> + <td>13,14</td> + <td>34,37,39</td> + </tr> + <tr> + <td>166</td> + <td>3-(trifluoromethyl)benzoic acid</td> + <td>-1</td> + <td>H4C8O2F3</td> + <td>C1=CC(=CC(=C1)C(F)(F)F)C(=O)O</td> + <td></td> + <td></td> + <td></td> + <td>-64.8</td> + <td>326.7</td> + <td></td> + <td>-12.6</td> + <td>-10.6</td> + <td>-11.1</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>8.7</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>167</td> + <td>3-(trifluoromethyl)phenol</td> + <td>-1</td> + <td>H4C7O1F3</td> + <td>C1=CC(=CC(=C1)O)C(F)(F)F</td> + <td></td> + <td></td> + <td>-63.5</td> + <td></td> + <td>333.1</td> + <td></td> + <td>-11.6</td> + <td>-9.7</td> + <td>-10.1</td> + <td></td> + <td></td> + <td></td> + <td>24.9</td> + <td></td> + <td></td> + <td></td> + <td>15</td> + <td></td> + </tr> + <tr> + <td>168</td> + <td>4-aminobenzoic acid</td> + <td>-1</td> + <td>H6C7N1O2</td> + <td>C1=CC(=CC=C1C(=O)O)N</td> + <td></td> + <td></td> + <td></td> + <td>-77.5</td> + <td>337.2</td> + <td></td> + <td>-18.6</td> + <td>-14.9</td> + <td>-15.5</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>10.3</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>169</td> + <td>pyridin-4-amine</td> + <td>-1</td> + <td>H5C5N2</td> + <td>C1=CN=CC=C1N</td> + <td></td> + <td>-59.8</td> + <td></td> + <td></td> + <td>352</td> + <td></td> + <td>-12.3</td> + <td>-10.6</td> + <td>-12.1</td> + <td></td> + <td></td> + <td>26.5</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>170</td> + <td>4-chlorobenzoic acid</td> + <td>-1</td> + <td>H4C7O2CL1</td> + <td>C1=CC(=CC=C1C(=O)O)Cl</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-13</td> + <td>-10.9</td> + <td>-11.4</td> + <td></td> + <td></td> + <td>10.1</td> + <td></td> + <td>9</td> + <td></td> + <td>28</td> + <td></td> + <td>34,37</td> + </tr> + <tr> + <td>171</td> + <td>4-hydroxybenzonitrile</td> + <td>-1</td> + <td>H4C7N1O1</td> + <td>C1=CC(=CC=C1C#N)O</td> + <td></td> + <td></td> + <td>-62.3</td> + <td></td> + <td>325.4</td> + <td></td> + <td>-15.8</td> + <td>-13.3</td> + <td>-13.6</td> + <td></td> + <td></td> + <td></td> + <td>22.8</td> + <td></td> + <td></td> + <td></td> + <td>15</td> + <td></td> + </tr> + <tr> + <td>172</td> + <td>4-fluorobenzoic acid</td> + <td>-1</td> + <td>H4C7O2F1</td> + <td>C1=CC(=CC=C1C(=O)O)F</td> + <td></td> + <td></td> + <td></td> + <td>-67.5</td> + <td>330.7</td> + <td></td> + <td>-12.1</td> + <td>-10</td> + <td>-10.5</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>9.2</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>173</td> + <td>4-hydroxybenzaldehyde</td> + <td>-1</td> + <td>H5C7O2</td> + <td>C1=CC(=CC=C1C=O)O</td> + <td></td> + <td></td> + <td></td> + <td>-62.9</td> + <td>326.9</td> + <td></td> + <td>-15.1</td> + <td>-13</td> + <td>-13.5</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>12</td> + <td></td> + <td></td> + <td></td> + <td>40</td> + </tr> + <tr> + <td>174</td> + <td>4-hydroxybenzoic acid</td> + <td>-1</td> + <td>H5C7O3</td> + <td>C1=CC(=CC=C1C(=O)O)O</td> + <td></td> + <td></td> + <td>-70.3</td> + <td>-70.3</td> + <td>328.6</td> + <td></td> + <td>-19.5</td> + <td>-15.4</td> + <td>-16.4</td> + <td></td> + <td></td> + <td></td> + <td>20.8</td> + <td>10</td> + <td></td> + <td></td> + <td>12</td> + <td>34</td> + </tr> + <tr> + <td>175</td> + <td>4-methoxybenzoic acid</td> + <td>-1</td> + <td>H7C8O3</td> + <td>COC1=CC=C(C=C1)C(=O)O</td> + <td></td> + <td></td> + <td></td> + <td>-72.9</td> + <td>335</td> + <td></td> + <td>-14</td> + <td>-12.1</td> + <td>-12.4</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>9.8</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>176</td> + <td>4-methylbenzoic acid</td> + <td>-1</td> + <td>H7C8O2</td> + <td>CC1=CC=C(C=C1)C(=O)O</td> + <td></td> + <td></td> + <td></td> + <td>-71.8</td> + <td>334.8</td> + <td></td> + <td>-12.4</td> + <td>-10.6</td> + <td>-11.1</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>9.5</td> + <td></td> + <td></td> + <td>3</td> + <td></td> + </tr> + <tr> + <td>177</td> + <td>4-nitrobenzoic acid</td> + <td>-1</td> + <td>H4C7N1O4</td> + <td>C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]</td> + <td></td> + <td>-57.9</td> + <td>-65</td> + <td>-63.6</td> + <td>322.4</td> + <td></td> + <td>-16</td> + <td>-13.4</td> + <td>-13.6</td> + <td></td> + <td></td> + <td>9</td> + <td>18.7</td> + <td>8.3</td> + <td></td> + <td>14,26,28</td> + <td>12,16</td> + <td>16,34b</td> + </tr> + <tr> + <td>178</td> + <td>4-tert-butylbenzoic acid</td> + <td>-1</td> + <td>H13C11O2</td> + <td>CC(C)(C)C1=CC=C(C=C1)C(=O)O</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-13.2</td> + <td>-11.8</td> + <td>-12.3</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>9.6</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>179</td> + <td>4-tert-butylphenol</td> + <td>-1</td> + <td>H13C10O1</td> + <td>CC(C)(C)C1=CC=C(C=C1)O</td> + <td></td> + <td></td> + <td></td> + <td>-72.7</td> + <td>342.8</td> + <td></td> + <td>-11.8</td> + <td>-10.6</td> + <td>-10.9</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>14.6</td> + <td></td> + <td></td> + <td></td> + <td>34,40</td> + </tr> + <tr> + <td>180</td> + <td>7H-purin-6-amine</td> + <td>-1</td> + <td>H4C5N5</td> + <td>C1=NC2=NC=NC(=C2N1)N</td> + <td></td> + <td>-61.8</td> + <td></td> + <td></td> + <td>329.9</td> + <td></td> + <td>-19.5</td> + <td>-15.3</td> + <td>-18.3</td> + <td></td> + <td></td> + <td>14.2</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>181</td> + <td>benzamide</td> + <td>-1</td> + <td>H6C7N1O1</td> + <td>C1=CC=C(C=C1)C(=O)N</td> + <td></td> + <td>-61.5</td> + <td></td> + <td></td> + <td>348.1</td> + <td></td> + <td>-13.6</td> + <td>-11.7</td> + <td>-12.6</td> + <td></td> + <td></td> + <td>23.4</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>182</td> + <td>2-phenylacetamide</td> + <td>-1</td> + <td>H8C8N1O1</td> + <td>C1=CC=C(C=C1)CC(=O)N</td> + <td></td> + <td>-63.2</td> + <td></td> + <td></td> + <td>352.2</td> + <td></td> + <td>-12.9</td> + <td>-11.6</td> + <td>-12.3</td> + <td></td> + <td></td> + <td>24.7</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>183</td> + <td>benzenesulfonamide</td> + <td>-1</td> + <td>H6C6N1O2S1</td> + <td>C1=CC=C(C=C1)S(=O)(=O)N</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>-16.8</td> + <td>-13.9</td> + <td>-14.3</td> + <td></td> + <td></td> + <td>16.1</td> + <td>24.6</td> + <td></td> + <td></td> + <td>26</td> + <td>20</td> + <td></td> + </tr> + <tr> + <td>184</td> + <td>1-phenylpropan-2-one</td> + <td>-1</td> + <td>H9C9O1</td> + <td>CC(=O)CC1=CC=CC=C1</td> + <td></td> + <td>-62.1</td> + <td></td> + <td></td> + <td>349.5</td> + <td></td> + <td>-8</td> + <td>-8.7</td> + <td>-8.2</td> + <td></td> + <td></td> + <td>19.9</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>185</td> + <td>2-bromoacetic acid</td> + <td>-1</td> + <td>H2C2O2BR1</td> + <td>C(C(=O)O)Br</td> + <td></td> + <td></td> + <td></td> + <td>-65.5</td> + <td>327.7</td> + <td></td> + <td>-12</td> + <td>-9.9</td> + <td>-9.9</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>8.1</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>186</td> + <td>butanoic acid</td> + <td>-1</td> + <td>H7C4O2</td> + <td>CCCC(=O)O</td> + <td></td> + <td></td> + <td>-70.2</td> + <td>-72.6</td> + <td>338.8</td> + <td></td> + <td>-9.3</td> + <td>-7.7</td> + <td>-8.1</td> + <td></td> + <td></td> + <td></td> + <td>22.7</td> + <td>9.7</td> + <td></td> + <td></td> + <td>16</td> + <td>34,37</td> + </tr> + <tr> + <td>187</td> + <td>9H-carbazole</td> + <td>-1</td> + <td>H8C12N1</td> + <td>C1=CC=C2C(=C1)C3=CC=CC=C3N2</td> + <td></td> + <td>-57</td> + <td></td> + <td></td> + <td>338.6</td> + <td></td> + <td>-13.7</td> + <td>-12.2</td> + <td>-12.2</td> + <td></td> + <td></td> + <td>19.9</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>188</td> + <td>2-cyanoacetic acid</td> + <td>-1</td> + <td>H2C3N1O2</td> + <td>C(C#N)C(=O)O</td> + <td></td> + <td></td> + <td>-65.4</td> + <td>-63.8</td> + <td>322.6</td> + <td></td> + <td>-15</td> + <td>-12.7</td> + <td>-12.5</td> + <td></td> + <td></td> + <td></td> + <td>18</td> + <td>7.5</td> + <td></td> + <td></td> + <td>21</td> + <td>34,42,43</td> + </tr> + <tr> + <td>189</td> + <td>cyclobutanecarboxylic acid</td> + <td>-1</td> + <td>H7C5O2</td> + <td>C1CC(C1)C(=O)O</td> + <td></td> + <td></td> + <td></td> + <td>-72.2</td> + <td>338.2</td> + <td></td> + <td>-9.6</td> + <td>-8.1</td> + <td>-8.6</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>9.9</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>190</td> + <td>cyclohexanecarboxylic acid</td> + <td>-1</td> + <td>H11C7O2</td> + <td>C1CCC(CC1)C(=O)O</td> + <td></td> + <td></td> + <td>-69.9</td> + <td>-72.9</td> + <td>338</td> + <td></td> + <td>-10.3</td> + <td>-9</td> + <td>-9.6</td> + <td></td> + <td></td> + <td></td> + <td>23.3</td> + <td>10</td> + <td></td> + <td></td> + <td>22</td> + <td>34,44</td> + </tr> + <tr> + <td>191</td> + <td>cyclopenta-1,3-diene</td> + <td>-1</td> + <td>H5C5</td> + <td>C1C=CC=C1</td> + <td></td> + <td>-59.4</td> + <td></td> + <td></td> + <td>348.8</td> + <td></td> + <td>-3.4</td> + <td>-3.8</td> + <td>-3.4</td> + <td></td> + <td></td> + <td>18</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>192</td> + <td>cyclopropanecarboxylic acid</td> + <td>-1</td> + <td>H5C4O2</td> + <td>C1CC1C(=O)O</td> + <td></td> + <td></td> + <td></td> + <td>-72.4</td> + <td>338.4</td> + <td></td> + <td>-9.7</td> + <td>-8</td> + <td>-8.4</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>9.8</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>193</td> + <td>methylsulfonylmethane</td> + <td>-1</td> + <td>H5C2O2S1</td> + <td>CS(=O)(=O)C</td> + <td></td> + <td>-60.3</td> + <td></td> + <td></td> + <td>361.3</td> + <td></td> + <td>-9.6</td> + <td>-10.3</td> + <td>-9.3</td> + <td></td> + <td></td> + <td>31.1</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>194</td> + <td>ethanethioamide</td> + <td>-1</td> + <td>H4C2N1S1</td> + <td>CC(=S)N</td> + <td></td> + <td>-59.5</td> + <td></td> + <td></td> + <td>339.9</td> + <td></td> + <td>-13.1</td> + <td>-10.8</td> + <td>-10.5</td> + <td></td> + <td></td> + <td>18.5</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>3</td> + <td></td> + </tr> + <tr> + <td>195</td> + <td>2-fluoroacetic acid</td> + <td>-1</td> + <td>H2C2O2F1</td> + <td>C(C(=O)O)F</td> + <td></td> + <td></td> + <td></td> + <td>-68.7</td> + <td>331.7</td> + <td></td> + <td>-11</td> + <td>-9</td> + <td>-9</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>8</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td>196</td> + <td>formamide</td> + <td>-1</td> + <td>H2C1N1O1</td> + <td>C(=O)N</td> + <td></td> + <td>-66.1</td> + <td></td> + <td></td> + <td>355.9</td> + <td></td> + <td>-10.4</td> + <td>-8.6</td> + <td>-9.7</td> + <td></td> + <td></td> + <td>23.5</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>197</td> + <td>2-hydroxyacetic acid</td> + <td>-1</td> + <td>H3C2O3</td> + <td>C(C(=O)O)O</td> + <td></td> + <td></td> + <td>-67.1</td> + <td>-66.4</td> + <td>329.1</td> + <td></td> + <td>-12.3</td> + <td>-9.7</td> + <td>-10.3</td> + <td></td> + <td></td> + <td></td> + <td>19.3</td> + <td>8.7</td> + <td></td> + <td></td> + <td>21</td> + <td>34</td> + </tr> + <tr> + <td>198</td> + <td>1H-imidazole</td> + <td>-1</td> + <td>H3C3N2</td> + <td>C1=CN=CN1</td> + <td></td> + <td>-61.7</td> + <td></td> + <td></td> + <td>344</td> + <td></td> + <td>-11.3</td> + <td>-9.7</td> + <td>-11.2</td> + <td></td> + <td></td> + <td>18.6</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>199</td> + <td>propanedinitrile</td> + <td>-1</td> + <td>H1C3N2</td> + <td>C(C#N)C#N</td> + <td></td> + <td>-54.8</td> + <td></td> + <td></td> + <td>328.6</td> + <td></td> + <td>-9.4</td> + <td>-8.7</td> + <td>-8</td> + <td></td> + <td></td> + <td>11</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>200</td> + <td>3-methylphenol</td> + <td>-1</td> + <td>H7C7O1</td> + <td>CC1=CC(=CC=C1)O</td> + <td></td> + <td></td> + <td></td> + <td>-73</td> + <td>344.2</td> + <td></td> + <td>-11.1</td> + <td>-9.5</td> + <td>-9.7</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>14.5</td> + <td></td> + <td></td> + <td></td> + <td>34,45</td> + </tr> + <tr> + <td>201</td> + <td>methanesulfonamide</td> + <td>-1</td> + <td>H4C1N1O2S1</td> + <td>CS(=O)(=O)N</td> + <td></td> + <td>-60.7</td> + <td></td> + <td></td> + <td>340.3</td> + <td></td> + <td>-12.5</td> + <td>-10.5</td> + <td>-10.3</td> + <td></td> + <td></td> + <td>17.5</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>202</td> + <td>methanesulfonic acid</td> + <td>-1</td> + <td>H3C1O3S1</td> + <td>CS(=O)(=O)O</td> + <td></td> + <td></td> + <td>-68.2</td> + <td></td> + <td>313.2</td> + <td></td> + <td>-16.3</td> + <td>-14</td> + <td>-13.6</td> + <td></td> + <td></td> + <td></td> + <td>10</td> + <td></td> + <td></td> + <td></td> + <td>23</td> + <td></td> + </tr> + <tr> + <td>203</td> + <td>butane-1-thiol</td> + <td>-1</td> + <td>H9C4S1</td> + <td>CCCCS</td> + <td></td> + <td>-61.5</td> + <td></td> + <td></td> + <td>348.9</td> + <td></td> + <td>-4</td> + <td>-4.7</td> + <td>-4.2</td> + <td></td> + <td></td> + <td>17</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>204</td> + <td>nitric acid</td> + <td>-1</td> + <td>N1O3</td> + <td>[N+](=O)(O)[O-]</td> + <td></td> + <td></td> + <td>-69.7</td> + <td></td> + <td>319.6</td> + <td></td> + <td>-10.3</td> + <td>-7.6</td> + <td>-8</td> + <td></td> + <td></td> + <td></td> + <td>8.9</td> + <td></td> + <td></td> + <td></td> + <td>24</td> + <td></td> + </tr> + <tr> + <td>205</td> + <td>nitrous acid</td> + <td>-1</td> + <td>N1O2</td> + <td>N(=O)O</td> + <td></td> + <td>-66.5</td> + <td></td> + <td></td> + <td>337.1</td> + <td></td> + <td>-7.9</td> + <td>-5.3</td> + <td>-6</td> + <td></td> + <td></td> + <td>7.5</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>206</td> + <td>2-methylphenol</td> + <td>-1</td> + <td>H7C7O1</td> + <td>CC1=CC=CC=C1O</td> + <td></td> + <td></td> + <td></td> + <td>-70.5</td> + <td>342.6</td> + <td></td> + <td>-10.7</td> + <td>-9.2</td> + <td>-9.4</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>15</td> + <td></td> + <td></td> + <td></td> + <td>34,45</td> + </tr> + <tr> + <td>207</td> + <td>4-methylphenol</td> + <td>-1</td> + <td>H7C7O1</td> + <td>CC1=CC=C(C=C1)O</td> + <td></td> + <td>-62</td> + <td></td> + <td>-73.7</td> + <td>345</td> + <td></td> + <td>-11</td> + <td>-9.4</td> + <td>-9.7</td> + <td></td> + <td></td> + <td>18.9</td> + <td></td> + <td>14.6</td> + <td></td> + <td>33</td> + <td></td> + <td>34,45</td> + </tr> + <tr> + <td>208</td> + <td>2-phenylacetic acid</td> + <td>-1</td> + <td>H7C8O2</td> + <td>C1=CC=C(C=C1)CC(=O)O</td> + <td></td> + <td></td> + <td></td> + <td>-73</td> + <td>335.2</td> + <td></td> + <td>-13.4</td> + <td>-11.6</td> + <td>-11.8</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>9.4</td> + <td></td> + <td></td> + <td></td> + <td>34,37</td> + </tr> + <tr> + <td>209</td> + <td>ethynylbenzene</td> + <td>-1</td> + <td>H5C8</td> + <td>C#CC1=CC=CC=C1</td> + <td></td> + <td>-62.6</td> + <td></td> + <td></td> + <td>364</td> + <td></td> + <td>-6</td> + <td>-6</td> + <td>-5.6</td> + <td></td> + <td></td> + <td>28.7</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>210</td> + <td>2-phenylpropanedinitrile</td> + <td>-1</td> + <td>H5C9N2</td> + <td>C1=CC=C(C=C1)C(C#N)C#N</td> + <td></td> + <td>-50.9</td> + <td></td> + <td></td> + <td>313.3</td> + <td></td> + <td>-11.5</td> + <td>-10.7</td> + <td>-10.1</td> + <td></td> + <td></td> + <td>4.2</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>211</td> + <td>1H-pyrazole</td> + <td>-1</td> + <td>H3C3N2</td> + <td>C1=CNN=C1</td> + <td></td> + <td>-63.4</td> + <td></td> + <td></td> + <td>348.8</td> + <td></td> + <td>-9.8</td> + <td>-8.1</td> + <td>-9</td> + <td></td> + <td></td> + <td>19.8</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>212</td> + <td>pyrrolidine-2,5-dione</td> + <td>-1</td> + <td>H4C4N1O2</td> + <td>C1CC(=O)NC1=O</td> + <td></td> + <td>-61.1</td> + <td></td> + <td></td> + <td>336.6</td> + <td></td> + <td>-12.6</td> + <td>-11.2</td> + <td>-11.3</td> + <td></td> + <td></td> + <td>14.6</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>213</td> + <td>2H-tetrazole</td> + <td>-1</td> + <td>H1C1N4</td> + <td>C1=NNN=N1</td> + <td></td> + <td>-61.4</td> + <td></td> + <td></td> + <td>324.3</td> + <td></td> + <td>-16.5</td> + <td>-13.4</td> + <td>-14.2</td> + <td></td> + <td></td> + <td>8.2</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>214</td> + <td>2,2,2-trifluoroacetamide</td> + <td>-1</td> + <td>H1C2N1O1F3</td> + <td>C(=O)(C(F)(F)F)N</td> + <td></td> + <td>-57.8</td> + <td></td> + <td></td> + <td>338.2</td> + <td></td> + <td>-11.3</td> + <td>-8.4</td> + <td>-8.9</td> + <td></td> + <td></td> + <td>17.2</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>215</td> + <td>2,2,2-trifluoroacetic acid</td> + <td>-1</td> + <td>C2O2F3</td> + <td>C(=O)(C(F)(F)F)O</td> + <td></td> + <td>-54.7</td> + <td>-62.5</td> + <td></td> + <td>317.5</td> + <td></td> + <td>-10.2</td> + <td>-7.6</td> + <td>-8.3</td> + <td></td> + <td></td> + <td>3.5</td> + <td>12.7</td> + <td></td> + <td></td> + <td>26</td> + <td>10</td> + <td></td> + </tr> + <tr> + <td>216</td> + <td>urea</td> + <td>-1</td> + <td>H3C1N2O1</td> + <td>C(=O)(N)N</td> + <td></td> + <td>-65.4</td> + <td></td> + <td></td> + <td>357.2</td> + <td></td> + <td>-13.3</td> + <td>-11.1</td> + <td>-12.7</td> + <td></td> + <td></td> + <td>27</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>217</td> + <td>3-oxo-3-phenylpropanenitrile</td> + <td>-1</td> + <td>H6C9N1O1</td> + <td>C1=CC=C(C=C1)C(=O)CC#N</td> + <td></td> + <td>-58.1</td> + <td></td> + <td></td> + <td>328.1</td> + <td></td> + <td>-12.2</td> + <td>-11.9</td> + <td>-11</td> + <td></td> + <td></td> + <td>10.2</td> + <td></td> + <td></td> + <td></td> + <td>26</td> + <td></td> + <td></td> + </tr> + <tr> + <td>218</td> + <td>3-methoxybenzoic acid</td> + <td>-1</td> + <td>H7C8O3</td> + <td>COC1=CC=CC(=C1)C(=O)O</td> + <td></td> + <td></td> + <td></td> + <td>-70.9</td> + <td>332.9</td> + <td></td> + <td>-13.4</td> + <td>-11.5</td> + <td>-11.8</td> + <td></td> + <td></td> + <td></td> + <td></td> + <td>9.3</td> + <td></td> + <td></td> + <td></td> + <td>34</td> + </tr> + <tr> + <td></td> + </tr> + <tr><td style="border-top:3px solid black;" colspan="40"></td></tr> + </table> + + <br/> + <h2>References</h2> + <p>1. ChantooniJr. , M. K. ; Kolthoff, I. M. J. Am. Chem. Soc. 1968, 90, 3005 + <p>2. Coetzee, J. F. ; Padmanabhan, G. R. J. Am. Chem. Soc. 1965, 87, 5005 + <p>3. Kolthoff, I. M. ; ChantooniJr. , M. K. J. Am. Chem. Soc. 1973, 95, 8539 + <p>4. Kolthoff, I. M. ; ChantooniJr. , M. K. J. Am. Chem. Soc. 1973, 95, 4768 + <p>5. Kolthoff, I. M. ; ChantooniJr. , M. K. , Bhowmik, S. Anal. Chem. 1967, 39, 1627 + <p>6. Kolthoff, I. M. ; ChantooniJr. , M. K. J. Am. Chem. Soc. 1968, 90, 3320 + <p>7. Beltrame, P. ; Gelli, G. ; Loi, A. Gazz. Chim. Ital. 1980, 110, 491 + <p>8. ChantooniJr. , M. K. ; Kolthoff, I. M. J. Phys. Chem. 1974, 78, 839 + <p>9. Coetzee, J. F. ; Padmanabhan, G. R. J. Phys. Chem. 1965, 69, 3193 + <p>10. Jasinski, T. ; El-Harakany, A. A. ; Halaka, F. G. ; Sadek, H. Croat. Chem. Acta. 1978, 51, 1 + <p>11. Kolthoff, I. M. ; ChantooniJr. , M. K. ; Bhowmik, S. J. Am. Chem. Soc. 1966, 88, 5430 + <p>12. Kolthoff, I. M. ; ChantooniJr. , M. K. J. Phys. Chem. 1966, 70, 856 + <p>13. Kolthoff, I. M. ; ChantooniJr. , M. K. J. Am. Chem. Soc. 1970, 92, 7025 + <p>14. Kolthoff, I. M. ; ChantooniJr. , M. K. J. Am. Chem. Soc. 1971, 93, 3843 + <p>15. ChantooniJr. , M. K. ; Kolthoff, I. M. J. Phys. Chem. 1976, 80, 1306 + <p>16. ChantooniJr. , M. K. ; Kolthoff, I. M. J. Phys. Chem. 1975, 79, 1176 + <p>17. Kolthoff, I. M. ; ChantooniJr. , M. K. J. Am. Chem. Soc. 1969, 91, 4621 + <p>18. Kolthoff, I. M. ; ChantooniJr. , M. K. J. Am. Chem. Soc. 1975, 97, 1376 + <p>19. Kolthoff, I. M. ; ChantooniJr. , M. K. ; Bhowmik, S. J. Am. Chem. Soc. 1968, 90, 23 + <p>20. Ludwig, M. ; Pytela, O. ; Vecera, M. CollectionCzechoslov. Chem. Commun. 1984, 49, 2593 + <p>21. Kolthoff, I. M. ; ChantooniJr. , M. K. J. Am. Chem. Soc. 1976, 98, 5063 + <p>22. ChantooniJr. , M. K. ; Kolthoff, I. M. Anal. Chem. 1979, 51, 133 + <p>23. Kolthoff, I. M. ; ChantooniJr. , M. K. J. Am. Chem. Soc. 1965, 87, 4428 + <p>24. Kolthoff, I. M. ; Bruckenstein, S. ; ChantooniJr. , M. K. J. Am. Chem. Soc. 1961, 83, 3927 + <p>25. Kolthoff, I. M. ; ChantooniJr. , M. K. ; Bhowmik, S. Anal. Chem. 1967, 39, 315 + <p>26. Bordwell, F. G. Acc. Chem. Res. 1988, 21, 456 + <p>27. Jasinski, T. ; Stefaniuk, K. Chem. Anal. (Warsaw)1965, 10, 211 + <p>28. Ritchie, C. D. ; Uschold, R. E. J. Am. Chem. Soc. 1968, 90, 2821 + <p>29. Matthews, W. S. ; Bares, J. E. ; Bartmess, J. E. ; Bordwell, F. G. ; Cornforth, F. J. ; Drucker, G. E. ; Margolin, Z. ; McCallum, R. J. ; McCollum, G. J. ; Vanier, N. R. J. Am. Chem. Soc. 1975, 97, 7006 + <p>30. Bordwell, F. G. ; Algrim, D. J. J. Am. Chem. Soc. 1988, 110, 2964 + <p>31. Olmstead, W. N. ; Margolin, Z. ; Bordwell, F. G. J. Org. Chem. 1980, 45, 3295 + <p>32. Ritchie, C. D; Uschold, R. E. J. Am. Chem. Soc. 1967, 89, 1721 + <p>33. Bordwell, F. G. ; McCallum, R. J. ; Olmstead, W. N. J. Org. Chem. 1984, 49, 1424 + <p>34. Rived, F. ; Rosés, M. ; Bosch, E. Anal. Chim. Acta1998, 374, 309 + <p>35. Rochester, C. H. J. Chem. Soc. B1967, 33 + <p>36. Ritchie, C. D. ; Heffley, P. D. J. Am. Chem. Soc. 1965, 87, 5402 + <p>37. Juillard, J. Bull. Soc. Chim. Fr. 1966, 1727 + <p>38. Juillard, J. ; Dondon, M. -L. Bull. Soc. Chim. Fr. 1963, 2535 + <p>39. Konovalov, O. M. Zh. Fiz. Khim. 1965, 39, 693 + <p>40. Bolton, P. D. ; Rochester, C. H. ; Rossall, B. Trans. FaradaySoc. 1970, 66, 1348 + <p>41. Juillard, J. Ph. D. thesis, UniversityofClermont-Ferrand:Clermont-Ferrand, France, 1967 + <p>42. Charlot, G. ; Tremillon, B. ChemicalReactionsinSolventsandMelts; PermagonPress:NewYork, 1969; 1stEngl. Ed. , p278 + <p>43. Izmailov, N. A. ; Chernyi, V. S. ; Spivak, L. L. Zh. Phys. Khim. 1963, 37, 822 + <p>44. Mason, R. B. ; Kilpatrick, M. J. Am. Chem. Soc. 1937, 59, 572 + <p>45. Rochester, C. H. Trans. FaradaySoc. 1966, 62, 355 + <p>46. Physical/Chemical Property Database (PHYSPROP); SRC Environmental Science Center: Syracuse, NY, 1994 + <p>47. Regimbal, J. M.; Mozurkewich M. J. Phys. Chem. A 1997, 101, 8822-8829 + <p>48. Stewart R. The Proton: Application to Organic Chemistry; Academic: New York, 1985 + <p>49. Arnett, E. M. Prog. Phys. Org. Chem. 1963, 1, 223-403 + <p>50. Kresge, A. J.; Pruszynsk P.; Stang, P. T.; Wiliamson, B. J. J.Org. Chem. 1991, 56, 4808-4811. + <p>51. Albert, A.; Serjeant, E. P. The Determination of Ionization Constants: A Laboratory Manual; Chapman and Hall: New York, 1984 + <p>52. Ionisation Constants of Organic Acids in Aqueous Solution; Serjeant E. P.; Dempsey, B.; Pergamon: New York, 1979 + <p>53. Casey P. Kelly, Christopher J. Cramer, and Donald G. Truhlar, Journal of Chemical Theory and Computation 2005 1 (6), 1133-1152 + <p>54. O'Sullivan D. W.; Lee, M.; Noone, B. C.; Heikes, B. G. J. Phys. Chem. 1996, 100, 3241-3247. + </p> +</body> + </html>