@@ -8,14 +8,14 @@ <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement133"> <ons:solubility>2</ons:solubility> <ons:solvent> - <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"> + <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"> <chem:smiles>c1ccccc1C</chem:smiles> <owl:sameAs rdf:resource="http://dbpedia.org/resource/Toluene"/> <dc:title>toluene</dc:title> </ons:Solvent> </ons:solvent> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute46"> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute42"> <chem:smiles>O=Cc1cc(ccc1Cl)[N+]([O-])=O</chem:smiles> <dc:title>2-chloro-5-nitrobenzaldehyde</dc:title> </ons:Solute> @@ -23,68 +23,61 @@ <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement0"> - <ons:solubility>0.0244232911606</ons:solubility> + <ons:solubility>0.01098</ons:solubility> <ons:solvent> <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/CH4O/c1-2/h2H,1H3"/> - <chem:inchi>InChI=1/CH4O/c1-2/h2H,1H3</chem:inchi> - <chem:smiles>OC</chem:smiles> - <owl:sameAs rdf:resource="http://dbpedia.org/resource/Methanol"/> - <dc:title>methanol</dc:title> + <owl:sameAs rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3"/> + <chem:inchi>InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3</chem:inchi> + <chem:smiles>OCC</chem:smiles> + <owl:sameAs rdf:resource="http://dbpedia.org/resource/Ethanol"/> + <dc:title>ethanol</dc:title> </ons:Solvent> </ons:solvent> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute0"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2"/> - <chem:inchi>InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2</chem:inchi> - <chem:smiles>O[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO</chem:smiles> - <dc:title>D-glucose</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2"/> + <chem:inchi>InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2</chem:inchi> + <chem:smiles>O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO</chem:smiles> + <dc:title>D-mannitol</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement32"> - <ons:solubility>2.38</ons:solubility> + <ons:solubility>0.07418820978143</ons:solubility> <ons:solvent> - <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2H3N/c1-2-3/h1H3"/> - <chem:inchi>InChI=1/C2H3N/c1-2-3/h1H3</chem:inchi> - <chem:smiles>N#CC</chem:smiles> - <dc:title>acetonitrile</dc:title> + <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"> + <owl:sameAs rdf:resource="http://rdf.openmolecules.net/?InChI=1/CH4O/c1-2/h2H,1H3"/> + <chem:inchi>InChI=1/CH4O/c1-2/h2H,1H3</chem:inchi> + <chem:smiles>OC</chem:smiles> + <owl:sameAs rdf:resource="http://dbpedia.org/resource/Methanol"/> + <dc:title>methanol</dc:title> </ons:Solvent> </ons:solvent> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"> - <chem:smiles>Oc1ccc(cc1OC)C=O</chem:smiles> - <dc:title>vanillin</dc:title> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute8"> + <chem:smiles>O=CC=Cc1ccc(N(C)C)cc1</chem:smiles> + <dc:title>4-dimethylamino cinnamaldehyde</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment4"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement143"> - <ons:solubility>2.65</ons:solubility> - <ons:solvent> - <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3"/> - <chem:inchi>InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3</chem:inchi> - <chem:smiles>OCC</chem:smiles> - <owl:sameAs rdf:resource="http://dbpedia.org/resource/Ethanol"/> - <dc:title>ethanol</dc:title> - </ons:Solvent> - </ons:solvent> + <ons:solubility>4.19</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute62"> - <chem:smiles>O=Cc1ccc(O)cc1</chem:smiles> - <dc:title>4-hydroxybenzaldehyde</dc:title> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"> + <chem:smiles>Oc1ccc(cc1OC)C=O</chem:smiles> + <dc:title>vanillin</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement156"> - <ons:solubility>5.57</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solubility>3.96</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute45"> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute49"> <chem:smiles>COc1cc(ccc1OC)C=O</chem:smiles> <dc:title>3,4-dimethoxybenzaldehyde</dc:title> </ons:Solute> @@ -92,38 +85,39 @@ <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement96"> - <ons:solubility>9.19</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute42"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)"/> - <chem:inchi>InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)</chem:inchi> - <chem:smiles>CCCCC(=O)O</chem:smiles> - <dc:title>pentanoic acid</dc:title> - </ons:Solute> - </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> + <ons:solubility>0.78</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute42"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement46"> - <ons:solubility>2.9571690878932</ons:solubility> + <ons:solubility>2.67796377053884</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"> - <chem:smiles>c1ccccc1C(=O)O</chem:smiles> - <dc:title>benzoic acid</dc:title> + <chem:smiles>O=Cc1ccc(Cl)cc1</chem:smiles> + <dc:title>4-chlorobenzaldehyde</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment5"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement76"> <ons:solubility>2.48</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment11"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement19"> - <ons:solubility>0.037154770259671</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solubility>0.54576229203649</ons:solubility> + <ons:solvent> + <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"> + <owl:sameAs rdf:resource="http://rdf.openmolecules.net/?InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2"/> + <chem:inchi>InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2</chem:inchi> + <chem:smiles>O1CCCC1</chem:smiles> + <owl:sameAs rdf:resource="http://dbpedia.org/resource/Tetrahydrofuran"/> + <dc:title>THF</dc:title> + </ons:Solvent> + </ons:solvent> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute7"> <chem:smiles>Oc2ccc(N=Nc1ccccc1C(O)=O)cc2</chem:smiles> @@ -134,21 +128,23 @@ <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement123"> - <ons:solubility>1.71</ons:solubility> + <ons:solubility>0.01</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"> - <chem:smiles>O=Cc1cc(OC)cc(OC)c1</chem:smiles> - <dc:title>3,5-dimethoxybenzaldehyde</dc:title> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2"/> + <chem:inchi>InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2</chem:inchi> + <chem:smiles>O[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO</chem:smiles> + <dc:title>D-glucose</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement113"> <ons:solubility>0.19</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute56"> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute58"> <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3"/> <chem:inchi>InChI=1/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3</chem:inchi> <chem:smiles>O=C(OC)CN</chem:smiles> @@ -158,65 +154,74 @@ <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement86"> - <ons:solubility>8.22</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>8.06</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute33"> - <chem:smiles>COC1=CC=C(C=C1)C=O</chem:smiles> - <dc:title>p-anisaldehyde</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)"/> + <chem:inchi>InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)</chem:inchi> + <chem:smiles>C1CCC(CC1)C(=O)O</chem:smiles> + <dc:title>cyclohexanecarboxylic acid</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement134"> - <ons:solubility>2.5</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> + <ons:solubility>1.35</ons:solubility> + <ons:solvent> + <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"> + <owl:sameAs rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2H3N/c1-2-3/h1H3"/> + <chem:inchi>InChI=1/C2H3N/c1-2-3/h1H3</chem:inchi> + <chem:smiles>N#CC</chem:smiles> + <dc:title>acetonitrile</dc:title> + </ons:Solvent> + </ons:solvent> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute48"> + <chem:smiles>O=Cc1c(Cl)cccc1Cl</chem:smiles> + <dc:title>2,6-dichlorobenzaldehyde</dc:title> + </ons:Solute> + </ons:solute> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement95"> - <ons:solubility>9.91</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>10.04</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute41"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)"/> - <chem:inchi>InChI=1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)</chem:inchi> - <chem:smiles>C(=O)(C(Cl)(Cl)Cl)O</chem:smiles> - <dc:title>trichloroacetic acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H"/> + <chem:inchi>InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H</chem:inchi> + <chem:smiles>C1=CC=C(C(=C1)C=O)O</chem:smiles> + <dc:title>salicylaldehyde</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement1"> - <ons:solubility>0.00222</ons:solubility> - <ons:solvent> - <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2"/> - <chem:inchi>InChI=1/C4H8O/c1-2-4-5-3-1/h1-4H2</chem:inchi> - <chem:smiles>O1CCCC1</chem:smiles> - <owl:sameAs rdf:resource="http://dbpedia.org/resource/Tetrahydrofuran"/> - <dc:title>THF</dc:title> - </ons:Solvent> - </ons:solvent> + <ons:solubility>0.00548</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute0"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement31"> - <ons:solubility>0.054785139530902</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solubility>3.27910146524202</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute11"> - <chem:smiles>O=CC=Cc1ccc(N(C)C)cc1</chem:smiles> - <dc:title>4-dimethylamino cinnamaldehyde</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)"/> + <chem:inchi>InChI=1/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)</chem:inchi> + <chem:smiles>BrCCCCCCCC(=O)O</chem:smiles> + <dc:title>8-bromo-octanoic acid +</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement169"> - <ons:solubility>2.56</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solubility>5.37</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute58"> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute62"> <chem:smiles>Oc1c(cccc1OC)C=O</chem:smiles> <dc:title>o-vanillin</dc:title> </ons:Solute> @@ -224,22 +229,19 @@ <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement155"> - <ons:solubility>5.44</ons:solubility> - <ons:solvent> - <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/CHCl3/c2-1(3)4/h1H"/> - <chem:inchi>InChI=1/CHCl3/c2-1(3)4/h1H</chem:inchi> - <chem:smiles>ClC(Cl)Cl</chem:smiles> - <owl:sameAs rdf:resource="http://dbpedia.org/resource/Chloroform"/> - <dc:title>chloroform</dc:title> - </ons:Solvent> - </ons:solvent> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute45"/> + <ons:solubility>4.03</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute46"> + <chem:smiles>O=Cc1cc(OC)cc(OC)c1</chem:smiles> + <dc:title>3,5-dimethoxybenzaldehyde</dc:title> + </ons:Solute> + </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement144"> - <ons:solubility>1.75</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> + <ons:solubility>2.56</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute62"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> @@ -247,20 +249,20 @@ <ons:solubility>3.71</ons:solubility> <ons:solvent> <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent8"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/CH4O/c1-2/h2H,1H3"/> + <owl:sameAs rdf:resource="http://rdf.openmolecules.net/?InChI=1/CH4O/c1-2/h2H,1H3"/> <chem:inchi>InChI=1/CH4O/c1-2/h2H,1H3</chem:inchi> <chem:smiles>OC</chem:smiles> <dc:title>methanol 40C</dc:title> </ons:Solvent> </ons:solvent> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement124"> <ons:solubility>0.45</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"> <chem:smiles>O=[N+]([O-])c1ccc(C=O)cc1</chem:smiles> <dc:title>4-nitrobenzaldehyde</dc:title> </ons:Solute> @@ -268,386 +270,414 @@ <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement45"> - <ons:solubility>5.5446868752979</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute15"> - <chem:smiles>O=Cc1ccc(Cl)cc1</chem:smiles> - <dc:title>4-chlorobenzaldehyde</dc:title> - </ons:Solute> - </ons:solute> + <ons:solubility>5.21601798430642</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement59"> <ons:solubility>2.43667430942244</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"> + <chem:smiles>c1ccccc1C(=O)O</chem:smiles> + <dc:title>benzoic acid</dc:title> + </ons:Solute> + </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement85"> - <ons:solubility>11.48</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>5.84</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute32"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)"/> - <chem:inchi>InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)</chem:inchi> - <chem:smiles>C(CS)C(=O)O</chem:smiles> - <dc:title>3-mercaptopropionic acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)"/> + <chem:inchi>InChI=1/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)</chem:inchi> + <chem:smiles>C1CCC(CC1)CCC(=O)O</chem:smiles> + <dc:title>cyclohexanepropionic acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement114"> - <ons:solubility>0.05</ons:solubility> + <ons:solubility>0</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute0"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute1"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/ClH.Na/h1H;/q;+1/p-1"/> + <chem:inchi>InChI=1/ClH.Na/h1H;/q;+1/p-1</chem:inchi> + <chem:smiles>Cl[Na]</chem:smiles> + <dc:title>sodium chloride</dc:title> + </ons:Solute> + </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement30"> - <ons:solubility>0.54576229203649</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute7"/> + <ons:solubility>3.75420364582656</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute11"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement168"> - <ons:solubility>0.02</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"/> + <ons:solubility>3.04</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute62"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement131"> - <ons:solubility>0.52</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute46"/> + <ons:solubility>5.57</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute49"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement94"> - <ons:solubility>8.62</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>8.13</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute40"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3"/> - <chem:inchi>InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3</chem:inchi> - <chem:smiles>CCCC=CC=O</chem:smiles> - <dc:title>trans-2-hexen-1-al</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3"/> + <chem:inchi>InChI=1/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3</chem:inchi> + <chem:smiles>O=CC(CC)CC</chem:smiles> + <dc:title>2-ethylbutyraldehyde</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement145"> - <ons:solubility>1.46</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute62"/> + <ons:solubility>0.02</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"> + <chem:smiles>O=Cc1ccc(O)cc1</chem:smiles> + <dc:title>4-hydroxybenzaldehyde</dc:title> + </ons:Solute> + </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement20"> - <ons:solubility>0.066878586467407</ons:solubility> + <ons:solubility>0.054785139530902</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute7"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute8"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement158"> - <ons:solubility>3.6</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute15"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment209"/> + <ons:solubility>5.55</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute49"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement17"> - <ons:solubility>0.7227322805729</ons:solubility> + <ons:solubility>1.77595888455315</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute6"> - <chem:smiles>O=C(O)c1ccc(cc1)C</chem:smiles> - <dc:title>4-methylbenzoic acid</dc:title> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute5"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)"/> + <chem:inchi>InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)</chem:inchi> + <chem:smiles>O=C(O)CC(O)(C(=O)O)CC(=O)O</chem:smiles> + <dc:title>citric acid monohydrate</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement125"> <ons:solubility>3.28</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute62"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement74"> <ons:solubility>2.74</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent8"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement48"> - <ons:solubility>0.63</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"/> + <ons:solubility>5.62507558673089</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment9"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement88"> - <ons:solubility>8.33</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>8.47</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute35"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3"/> - <chem:inchi>InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3</chem:inchi> - <chem:smiles>CCCCCC=O</chem:smiles> - <dc:title>hexanaldehyde</dc:title> + <chem:smiles>CC1=CC=C(C=C1)C=O</chem:smiles> + <dc:title>p-tolualdehyde</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement111"> - <ons:solubility>0.01</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>6.31</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute1"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2"/> - <chem:inchi>InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2</chem:inchi> - <chem:smiles>O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)CO</chem:smiles> - <dc:title>D-mannitol</dc:title> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute57"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)"/> + <chem:inchi>InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)</chem:inchi> + <chem:smiles>CCCCCCCC(=O)O</chem:smiles> + <dc:title>octanoic acid</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement58"> <ons:solubility>2.43367179823125</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement167"> - <ons:solubility>5.37</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute58"/> + <ons:solubility>1.88</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute63"> + <chem:smiles>O=S(=O)(c1ccc(cc1)C)C[N+]#[C-]</chem:smiles> + <dc:title>p-toluenesulfonylmethyl isocyanide</dc:title> + </ons:Solute> + </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement132"> <ons:solubility>2.83</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute46"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute42"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement93"> - <ons:solubility>8.47</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>6.26</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute39"> - <chem:smiles>CC1=CC=C(C=C1)C=O</chem:smiles> - <dc:title>p-tolualdehyde</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)"/> + <chem:inchi>InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)</chem:inchi> + <chem:smiles>O=C(O)C(CC)CCCC</chem:smiles> + <dc:title>2-ethylhexanoic acid</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement146"> - <ons:solubility>1.54</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute59"> - <chem:smiles>O=Cc1ccc(N(C)C)cc1</chem:smiles> - <dc:title>4-dimethylaminobenzaldehyde</dc:title> - </ons:Solute> - </ons:solute> + <ons:solubility>3.51</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement157"> - <ons:solubility>1.74</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute44"> - <chem:smiles>O=Cc1c(Cl)cccc1Cl</chem:smiles> - <dc:title>2,6-dichlorobenzaldehyde</dc:title> - </ons:Solute> - </ons:solute> + <ons:solubility>5</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute49"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement47"> - <ons:solubility>2.98828569081179</ons:solubility> + <ons:solubility>2.93833782703859</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment5"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement18"> - <ons:solubility>0.75504957767169</ons:solubility> + <ons:solubility>1.46456114579508</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute6"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute6"> + <chem:smiles>O=C(O)c1ccc(cc1)C</chem:smiles> + <dc:title>4-methylbenzoic acid</dc:title> + </ons:Solute> + </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement126"> - <ons:solubility>1.35</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute44"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> + <ons:solubility>3.57</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute59"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)"/> + <chem:inchi>InChI=1/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)</chem:inchi> + <chem:smiles>O=C(OC(C)(C)C)NCC(=O)O</chem:smiles> + <dc:title>boc-glycine</dc:title> + </ons:Solute> + </ons:solute> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement73"> - <ons:solubility>3.69</ons:solubility> - <ons:solvent> - <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/CH4O/c1-2/h2H,1H3"/> - <chem:inchi>InChI=1/CH4O/c1-2/h2H,1H3</chem:inchi> - <chem:smiles>OC</chem:smiles> - <dc:title>methanol 30C</dc:title> - </ons:Solvent> - </ons:solvent> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> + <ons:solubility>8.33</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute24"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3"/> + <chem:inchi>InChI=1/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3</chem:inchi> + <chem:smiles>CCCCCC=O</chem:smiles> + <dc:title>hexanaldehyde</dc:title> + </ons:Solute> + </ons:solute> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement112"> <ons:solubility>1.32</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute56"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute58"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement87"> - <ons:solubility>8.2</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>10.94</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute34"> - <chem:smiles>COC1=CC=CC(=C1)C=O</chem:smiles> - <dc:title>m-anisaldehyde</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)"/> + <chem:inchi>InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)</chem:inchi> + <chem:smiles>CCCC(=O)O</chem:smiles> + <dc:title>butyric acid</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement57"> - <ons:solubility>0.74162026422098</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> + <ons:solubility>3.48</ons:solubility> + <ons:solvent> + <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent6"> + <owl:sameAs rdf:resource="http://rdf.openmolecules.net/?InChI=1/CH4O/c1-2/h2H,1H3"/> + <chem:inchi>InChI=1/CH4O/c1-2/h2H,1H3</chem:inchi> + <chem:smiles>OC</chem:smiles> + <dc:title>methanol 30C</dc:title> + </ons:Solvent> + </ons:solvent> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement22"> - <ons:solubility>0.44244235315106</ons:solubility> + <ons:solubility>0.066878586467407</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute8"> - <chem:smiles>O=C(O)\C=C\c1cc(OC)c(O)c(OC)c1</chem:smiles> - <dc:title>sinapic acid</dc:title> - </ons:Solute> - </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute7"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement15"> - <ons:solubility>1.5455368687204</ons:solubility> + <ons:solubility>0.7227322805729</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute3"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)"/> - <chem:inchi>InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)</chem:inchi> - <chem:smiles>O=C(O)C(=O)CCC(=O)O</chem:smiles> - <dc:title>2-oxopentanedioic acid</dc:title> - </ons:Solute> - </ons:solute> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute6"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement147"> - <ons:solubility>2.5</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute59"/> + <ons:solubility>2.65</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement137"> <ons:solubility>3.12</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute46"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute42"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement36"> - <ons:solubility>1.32</ons:solubility> + <ons:solubility>2.38</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute14"> - <chem:smiles>Clc1ccc(cc1)CC(=O)O</chem:smiles> - <dc:title>4-chlorophenylacetic acid</dc:title> - </ons:Solute> - </ons:solute> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment4"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement4"> <ons:solubility>0.00111</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute0"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement56"> - <ons:solubility>0.77219128725844</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> + <ons:solubility>3.69</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent6"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement72"> - <ons:solubility>3.48</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> + <ons:solubility>8.29</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute23"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2"/> + <chem:inchi>InChI=1/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2</chem:inchi> + <chem:smiles>C1CCC(CC1)C=O</chem:smiles> + <dc:title>cyclohexanecarbaldehyde</dc:title> + </ons:Solute> + </ons:solute> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement42"> - <ons:solubility>2.67796377053884</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute15"/> + <ons:solubility>0.77219128725844</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement82"> - <ons:solubility>8.06</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>6.43</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute29"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)"/> - <chem:inchi>InChI=1/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)</chem:inchi> - <chem:smiles>C1CCC(CC1)C(=O)O</chem:smiles> - <dc:title>cyclohexanecarboxylic acid</dc:title> + <chem:smiles>O=C(O)C(c1ccccc1)CC</chem:smiles> + <dc:title>2-phenylbutanoic acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement21"> - <ons:solubility>0.11061058828777</ons:solubility> + <ons:solubility>0.037154770259671</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute8"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute7"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement99"> - <ons:solubility>4.92</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute45"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> + <ons:solubility>9.91</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute45"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)"/> + <chem:inchi>InChI=1/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)</chem:inchi> + <chem:smiles>C(=O)(C(Cl)(Cl)Cl)O</chem:smiles> + <dc:title>trichloroacetic acid</dc:title> + </ons:Solute> + </ons:solute> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement138"> - <ons:solubility>0.04</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute56"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> + <ons:solubility>2.9</ons:solubility> + <ons:solvent> + <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"> + <owl:sameAs rdf:resource="http://rdf.openmolecules.net/?InChI=1/CHCl3/c2-1(3)4/h1H"/> + <chem:inchi>InChI=1/CHCl3/c2-1(3)4/h1H</chem:inchi> + <chem:smiles>ClC(Cl)Cl</chem:smiles> + <owl:sameAs rdf:resource="http://dbpedia.org/resource/Chloroform"/> + <dc:title>chloroform</dc:title> + </ons:Solvent> + </ons:solvent> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute42"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement5"> - <ons:solubility>3.298</ons:solubility> + <ons:solubility>0.0244232911606</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement148"> - <ons:solubility>0.63</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute59"/> + <ons:solubility>1.75</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement35"> - <ons:solubility>0.185</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"> - <chem:smiles>O=Cc2cc3c(c1c2cccc1)cccc3</chem:smiles> - <dc:title>phenanthrene-9-carboxaldehyde</dc:title> - </ons:Solute> - </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment4"/> + <ons:solubility>2.98828569081179</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment5"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement159"> - <ons:solubility>3.62</ons:solubility> + <ons:solubility>5.44</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute15"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment209"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute49"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement71"> <ons:solubility>12.17</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute24"> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute22"> <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C4H6O/c1-2-3-4-5/h2-4H,1H3"/> <chem:inchi>InChI=1/C4H6O/c1-2-3-4-5/h2-4H,1H3</chem:inchi> <chem:smiles>CC=CC=O</chem:smiles> @@ -659,134 +689,130 @@ <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement55"> <ons:solubility>3.4</ons:solubility> <ons:solvent> - <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent6"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3"/> + <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent5"> + <owl:sameAs rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3"/> <chem:inchi>InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3</chem:inchi> <chem:smiles>OCC</chem:smiles> <dc:title>ethanol 40C</dc:title> </ons:Solvent> </ons:solvent> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement110"> - <ons:solubility>0.02</ons:solubility> + <ons:solubility>13.03</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute1"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute56"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)"/> + <chem:inchi>InChI=1/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)</chem:inchi> + <chem:smiles>COCC(=O)O</chem:smiles> + <dc:title>methoxyacetic acid</dc:title> + </ons:Solute> + </ons:solute> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement41"> - <ons:solubility>5.21601798430642</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute15"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> - </ons:Measurement> - <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement179"> - <ons:solubility>1.07</ons:solubility> + <ons:solubility>1.29</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment212"/> - </ons:Measurement> - <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement120"> - <ons:solubility>3.45</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute57"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)"/> - <chem:inchi>InChI=1/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)</chem:inchi> - <chem:smiles>O=C(OC(C)(C)C)NCC(=O)O</chem:smiles> - <dc:title>boc-glycine</dc:title> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute15"> + <chem:smiles>Clc1ccc(cc1)CC(=O)O</chem:smiles> + <dc:title>4-chlorophenylacetic acid</dc:title> </ons:Solute> </ons:solute> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment4"/> + </ons:Measurement> + <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement120"> + <ons:solubility>3.45</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute59"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement81"> - <ons:solubility>6.26</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>11.48</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute28"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)"/> - <chem:inchi>InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)</chem:inchi> - <chem:smiles>O=C(O)C(CC)CCCC</chem:smiles> - <dc:title>2-ethylhexanoic acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)"/> + <chem:inchi>InChI=1/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)</chem:inchi> + <chem:smiles>C(CS)C(=O)O</chem:smiles> + <dc:title>3-mercaptopropionic acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement16"> - <ons:solubility>2.48189401504879</ons:solubility> + <ons:solubility>0.75504957767169</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute3"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute6"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement24"> - <ons:solubility>3.5596806775495</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solubility>0.44244235315106</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute9"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)"/> - <chem:inchi>InChI=1/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)</chem:inchi> - <chem:smiles>BrCCCCCCCC(=O)O</chem:smiles> - <dc:title>8-bromo-octanoic acid -</dc:title> + <chem:smiles>O=C(O)\C=C\c1cc(OC)c(O)c(OC)c1</chem:smiles> + <dc:title>sinapic acid</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement98"> - <ons:solubility>0.12</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute44"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> - </ons:Measurement> - <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement13"> - <ons:solubility>1.52374607404588</ons:solubility> + <ons:solubility>8.62</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute5"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)"/> - <chem:inchi>InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)</chem:inchi> - <chem:smiles>O=C(O)CC(O)(C(=O)O)CC(=O)O</chem:smiles> - <dc:title>citric acid monohydrate</dc:title> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute44"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3"/> + <chem:inchi>InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3</chem:inchi> + <chem:smiles>CCCC=CC=O</chem:smiles> + <dc:title>trans-2-hexen-1-al</dc:title> </ons:Solute> </ons:solute> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> + </ons:Measurement> + <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement13"> + <ons:solubility>1.52374607404588</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute5"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement135"> - <ons:solubility>4.19</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> + <ons:solubility>3.41</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute48"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement34"> - <ons:solubility>0.186</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solubility>2.9571690878932</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment4"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment5"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement2"> <ons:solubility>0.01098</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute0"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement149"> - <ons:solubility>4.02</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute59"/> + <ons:solubility>1.46</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement54"> <ons:solubility>3.46</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent6"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent5"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement70"> <ons:solubility>9.85</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute23"> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute21"> <chem:smiles>C1=CC=C(C=C1)C=O</chem:smiles> <dc:title>benzaldehyde</dc:title> </ons:Solute> @@ -794,278 +820,279 @@ <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement84"> - <ons:solubility>17.47</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>26.5</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute31"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"/> - <chem:inchi>InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)</chem:inchi> - <chem:smiles>O=C(O)C</chem:smiles> - <dc:title>acetic acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)"/> + <chem:inchi>InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)</chem:inchi> + <chem:smiles>O=CO</chem:smiles> + <dc:title>formic acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement121"> <ons:solubility>4.4</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute57"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute59"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement44"> - <ons:solubility>5.62507558673089</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute15"/> + <ons:solubility>5.34976203518607</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement97"> - <ons:solubility>13.41</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>1.26</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute43"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)"/> - <chem:inchi>InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)</chem:inchi> - <chem:smiles>CCC(=O)O</chem:smiles> - <dc:title>propanoic acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C12H10O2/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3"/> + <chem:inchi>InChI=1/C12H10O2/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3</chem:inchi> + <chem:smiles>O=Cc1c2c(ccc1OC)cccc2</chem:smiles> + <dc:title>2-methoxy-1-naphthaldehyde</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement23"> - <ons:solubility>0.080281878595959</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute8"/> + <ons:solubility>0.11061058828777</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute9"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement14"> <ons:solubility>2.26706005520129</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute5"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement33"> - <ons:solubility>2.34</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment4"/> + <ons:solubility>0.41659533184957</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute12"> + <chem:smiles>O=CC=Cc1ccc(N(C)C)cc1</chem:smiles> + <dc:title>4-dimethylamino cinnamaldehyde +</dc:title> + </ons:Solute> + </ons:solute> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement3"> - <ons:solubility>0.00548</ons:solubility> + <ons:solubility>0</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute1"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement136"> <ons:solubility>3.89</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement53"> <ons:solubility>2.8</ons:solubility> <ons:solvent> - <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent5"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3"/> + <ons:Solvent rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"> + <owl:sameAs rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3"/> <chem:inchi>InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3</chem:inchi> <chem:smiles>OCC</chem:smiles> <dc:title>ethanol 30C</dc:title> </ons:Solvent> </ons:solvent> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement83"> - <ons:solubility>10.94</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>6.64</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute30"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)"/> - <chem:inchi>InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)</chem:inchi> - <chem:smiles>CCCC(=O)O</chem:smiles> - <dc:title>butyric acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)"/> + <chem:inchi>InChI=1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)</chem:inchi> + <chem:smiles>O=C(O)/C=C/CCCCC</chem:smiles> + <dc:title>2-octenoic acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement122"> - <ons:solubility>1.33</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute59"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> + <ons:solubility>0.05</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement43"> - <ons:solubility>2.93833782703859</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute15"/> + <ons:solubility>0.74162026422098</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement176"> - <ons:solubility>1.02</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> + <ons:solubility>0.13</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment212"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement63"> <ons:solubility>3.57298831750191</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement161"> - <ons:solubility>0.14</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute63"> - <chem:smiles>O=S(=O)(c1ccc(cc1)C)C[N+]#[C-]</chem:smiles> - <dc:title>p-toluenesulfonylmethyl isocyanide</dc:title> - </ons:Solute> - </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> + <ons:solubility>3.62</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment209"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement162"> - <ons:solubility>0.21</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> + <ons:solubility>1.86</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute63"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement8"> - <ons:solubility>0.01098</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute1"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> + <ons:solubility>1.5455368687204</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute3"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)"/> + <chem:inchi>InChI=1/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)</chem:inchi> + <chem:smiles>O=C(O)C(=O)CCC(=O)O</chem:smiles> + <dc:title>2-oxopentanedioic acid</dc:title> + </ons:Solute> + </ons:solute> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement26"> - <ons:solubility>3.75420364582656</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute9"/> + <ons:solubility>0.03187641758107</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute10"> + <chem:smiles>O=C(O)c1ccc2nnnc2c1</chem:smiles> + <dc:title>benzotriazole-5-carboxylic acid</dc:title> + </ons:Solute> + </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement11"> - <ons:solubility>1.77595888455315</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute5"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> + <ons:solubility>0.00684</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute1"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement175"> - <ons:solubility>0.26</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> + <ons:solubility>0.134</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment212"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement109"> - <ons:solubility>11.79</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>13.41</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute55"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)"/> - <chem:inchi>InChI=1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)</chem:inchi> - <chem:smiles>CC(=C)C(=O)O</chem:smiles> - <dc:title>methacrylic acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)"/> + <chem:inchi>InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)</chem:inchi> + <chem:smiles>CCC(=O)O</chem:smiles> + <dc:title>propanoic acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement119"> - <ons:solubility>2.27</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute58"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> + <ons:solubility>0.01</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute0"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement50"> <ons:solubility>2.59</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement64"> - <ons:solubility>12.02</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute17"> - <chem:smiles>O=Cc1ccco1</chem:smiles> - <dc:title>2-furaldehyde</dc:title> - </ons:Solute> - </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment20"/> + <ons:solubility>0.63</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment9"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement160"> - <ons:solubility>1.86</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute63"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> + <ons:solubility>3.6</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment209"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement39"> - <ons:solubility>0.03187641758107</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>0.185</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute10"> - <chem:smiles>O=C(O)c1ccc2nnnc2c1</chem:smiles> - <dc:title>benzotriazole-5-carboxylic acid</dc:title> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute14"> + <chem:smiles>O=Cc2cc3c(c1c2cccc1)cccc3</chem:smiles> + <dc:title>phenanthrene-9-carboxaldehyde</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment4"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement139"> - <ons:solubility>0</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/ClH.Na/h1H;/q;+1/p-1"/> - <chem:inchi>InChI=1/ClH.Na/h1H;/q;+1/p-1</chem:inchi> - <chem:smiles>Cl[Na]</chem:smiles> - <dc:title>sodium chloride</dc:title> - </ons:Solute> - </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> + <ons:solubility>0.52</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute42"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement9"> - <ons:solubility>0.003422</ons:solubility> + <ons:solubility>2.48189401504879</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute3"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement12"> - <ons:solubility>1.46456114579508</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute6"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> + <ons:solubility>3.298</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement129"> <ons:solubility>2.48</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute44"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute48"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement25"> - <ons:solubility>0.026972353337829</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute10"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> + <ons:solubility>0.080281878595959</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute9"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement108"> - <ons:solubility>3.22</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>9.19</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute54"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)"/> - <chem:inchi>InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)</chem:inchi> - <chem:smiles>CCCCCC=CCC=CCCCCCCCC(=O)O</chem:smiles> - <dc:title>linoleic acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)"/> + <chem:inchi>InChI=1/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)</chem:inchi> + <chem:smiles>CCCCC(=O)O</chem:smiles> + <dc:title>pentanoic acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement61"> <ons:solubility>2.74866251774212</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement69"> <ons:solubility>9.22</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute22"> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute20"> <chem:smiles>C1=C(SC(=C1)Br)C=O</chem:smiles> <dc:title>5-bromothiophene-2-carbaldehyde</dc:title> </ons:Solute> @@ -1073,164 +1100,157 @@ <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement80"> - <ons:solubility>9.16</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>17.47</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute27"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)"/> - <chem:inchi>InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)</chem:inchi> - <chem:smiles>O=C(O)C(C)CC</chem:smiles> - <dc:title>2-methyl butyric acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"/> + <chem:inchi>InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)</chem:inchi> + <chem:smiles>O=C(O)C</chem:smiles> + <dc:title>acetic acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement178"> - <ons:solubility>1.06</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> + <ons:solubility>1.13</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment212"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement28"> - <ons:solubility>0.07418820978143</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>3.5596806775495</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute11"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement38"> - <ons:solubility>0.023294305155398</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute10"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> + <ons:solubility>0.186</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute14"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment4"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement51"> <ons:solubility>2.57</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement89"> - <ons:solubility>8.29</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute36"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2"/> - <chem:inchi>InChI=1/C7H12O/c8-6-7-4-2-1-3-5-7/h6-7H,1-5H2</chem:inchi> - <chem:smiles>C1CCC(CC1)C=O</chem:smiles> - <dc:title>cyclohexanecarbaldehyde</dc:title> - </ons:Solute> - </ons:solute> + <ons:solubility>8.47</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute35"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement6"> - <ons:solubility>0.88844413445486</ons:solubility> + <ons:solubility>0.00222</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute3"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement128"> <ons:solubility>0.42</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute44"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute48"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement62"> <ons:solubility>3.7190195436183</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement52"> <ons:solubility>2.88</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent5"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment10"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement27"> - <ons:solubility>3.27910146524202</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute9"/> + <ons:solubility>0.023294305155398</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute10"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement177"> - <ons:solubility>1.13</ons:solubility> + <ons:solubility>1.02</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment212"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement107"> - <ons:solubility>6.31</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>9.06</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute53"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)"/> - <chem:inchi>InChI=1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)</chem:inchi> - <chem:smiles>CCCCCCCC(=O)O</chem:smiles> - <dc:title>octanoic acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)"/> + <chem:inchi>InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)</chem:inchi> + <chem:smiles>CC(C)CC(=O)O</chem:smiles> + <dc:title>isovaleric acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement37"> - <ons:solubility>1.29</ons:solubility> + <ons:solubility>2.34</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute14"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment4"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement10"> - <ons:solubility>0.00684</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> + <ons:solubility>0.003422</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute1"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement7"> - <ons:solubility>0</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment1"/> + <ons:solubility>0.88844413445486</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute3"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment2"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement127"> - <ons:solubility>3.41</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute44"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> + <ons:solubility>2.27</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute62"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement100"> - <ons:solubility>0.78</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>1.71</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute46"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement116"> <ons:solubility>0</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute1"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute0"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement77"> <ons:solubility>4.15</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment11"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement106"> - <ons:solubility>13.03</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>7.98</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute52"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)"/> - <chem:inchi>InChI=1/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)</chem:inchi> - <chem:smiles>COCC(=O)O</chem:smiles> - <dc:title>methoxyacetic acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)"/> + <chem:inchi>InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)</chem:inchi> + <chem:smiles>CCCCCC(=O)O</chem:smiles> + <dc:title>hexanoic acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement67"> <ons:solubility>7.17</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute20"> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute18"> <chem:smiles>CC1=CC(=C(C=C1)C=O)C</chem:smiles> <dc:title>2,4-dimethylbenzaldehyde</dc:title> </ons:Solute> @@ -1238,88 +1258,94 @@ <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement171"> - <ons:solubility>0.41</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> + <ons:solubility>0.38</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment212"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement152"> - <ons:solubility>3.96</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute45"/> + <ons:solubility>0.63</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute47"> + <chem:smiles>O=Cc1ccc(N(C)C)cc1</chem:smiles> + <dc:title>4-dimethylaminobenzaldehyde</dc:title> + </ons:Solute> + </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement92"> - <ons:solubility>8.47</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute39"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> + <ons:solubility>9.16</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute38"> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)"/> + <chem:inchi>InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)</chem:inchi> + <chem:smiles>O=C(O)C(C)CC</chem:smiles> + <dc:title>2-methyl butyric acid</dc:title> + </ons:Solute> + </ons:solute> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement166"> - <ons:solubility>3.04</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute58"/> + <ons:solubility>3.82</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute62"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement78"> - <ons:solubility>6.43</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>12.02</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute25"> - <chem:smiles>O=C(O)C(c1ccccc1)CC</chem:smiles> - <dc:title>2-phenylbutanoic acid</dc:title> + <chem:smiles>O=Cc1ccco1</chem:smiles> + <dc:title>2-furaldehyde</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment20"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement115"> - <ons:solubility>0.01</ons:solubility> + <ons:solubility>0.04</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute58"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement150"> - <ons:solubility>2.6</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute59"/> + <ons:solubility>1.54</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute47"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement105"> - <ons:solubility>26.5</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>11.79</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute51"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)"/> - <chem:inchi>InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)</chem:inchi> - <chem:smiles>O=CO</chem:smiles> - <dc:title>formic acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)"/> + <chem:inchi>InChI=1/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)</chem:inchi> + <chem:smiles>CC(=C)C(=O)O</chem:smiles> + <dc:title>methacrylic acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement29"> - <ons:solubility>0.41659533184957</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute12"> - <chem:smiles>O=CC=Cc1ccc(N(C)C)cc1</chem:smiles> - <dc:title>4-dimethylamino cinnamaldehyde -</dc:title> - </ons:Solute> - </ons:solute> + <ons:solubility>0.026972353337829</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute10"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment3"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement60"> <ons:solubility>2.65613058194125</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement68"> <ons:solubility>7.32</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute21"> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute19"> <chem:smiles>C1=CC(=CC=C1C=O)C(F)(F)F</chem:smiles> <dc:title>4-(trifluoromethyl)benzaldehyde</dc:title> </ons:Solute> @@ -1327,196 +1353,164 @@ <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement49"> - <ons:solubility>0.63</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"/> + <ons:solubility>5.5446868752979</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute16"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment9"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement140"> <ons:solubility>0.18</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute1"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement170"> - <ons:solubility>0.38</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> + <ons:solubility>0.26</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment212"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement40"> - <ons:solubility>5.34976203518607</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solubility>1.32</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute15"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment7"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment4"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement151"> - <ons:solubility>4.03</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"/> + <ons:solubility>2.5</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute47"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement165"> - <ons:solubility>1.88</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solubility>0.18</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute63"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement91"> - <ons:solubility>10.04</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>8.2</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute38"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H"/> - <chem:inchi>InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H</chem:inchi> - <chem:smiles>C1=CC=C(C(=C1)C=O)O</chem:smiles> - <dc:title>salicylaldehyde</dc:title> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute37"> + <chem:smiles>COC1=CC=CC(=C1)C=O</chem:smiles> + <dc:title>m-anisaldehyde</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement130"> - <ons:solubility>2.9</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute46"/> + <ons:solubility>1.74</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute48"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement118"> - <ons:solubility>3.57</ons:solubility> + <ons:solubility>0.02</ons:solubility> <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute57"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute0"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement102"> - <ons:solubility>7.98</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute48"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)"/> - <chem:inchi>InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)</chem:inchi> - <chem:smiles>CCCCCC(=O)O</chem:smiles> - <dc:title>hexanoic acid</dc:title> - </ons:Solute> - </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> + <ons:solubility>0.12</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute48"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement79"> - <ons:solubility>6.64</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>7.53</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute26"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)"/> - <chem:inchi>InChI=1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)</chem:inchi> - <chem:smiles>O=C(O)/C=C/CCCCC</chem:smiles> - <dc:title>2-octenoic acid</dc:title> + <chem:smiles>CC(C=O)C1=CC=CC=C1</chem:smiles> + <dc:title>2-phenylpropanal</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement174"> - <ons:solubility>0.49</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> + <ons:solubility>1.07</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment212"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement65"> - <ons:solubility>7.53</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute18"> - <chem:smiles>CC(C=O)C1=CC=CC=C1</chem:smiles> - <dc:title>2-phenylpropanal</dc:title> - </ons:Solute> - </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> + <ons:solubility>0.63</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute13"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment9"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement104"> - <ons:solubility>5.84</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>3.22</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute50"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)"/> - <chem:inchi>InChI=1/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11)</chem:inchi> - <chem:smiles>C1CCC(CC1)CCC(=O)O</chem:smiles> - <dc:title>cyclohexanepropionic acid</dc:title> + <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)"/> + <chem:inchi>InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)</chem:inchi> + <chem:smiles>CCCCCC=CCC=CCCCCCCCC(=O)O</chem:smiles> + <dc:title>linoleic acid</dc:title> </ons:Solute> </ons:solute> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement154"> - <ons:solubility>5.55</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute45"/> + <ons:solubility>2.6</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute47"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement141"> <ons:solubility>0.07</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute1"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement90"> - <ons:solubility>8.13</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solubility>8.22</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute37"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3"/> - <chem:inchi>InChI=1/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3</chem:inchi> - <chem:smiles>O=CC(CC)CC</chem:smiles> - <dc:title>2-ethylbutyraldehyde</dc:title> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute36"> + <chem:smiles>COC1=CC=C(C=C1)C=O</chem:smiles> + <dc:title>p-anisaldehyde</dc:title> </ons:Solute> </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement164"> - <ons:solubility>3.82</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent4"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute58"/> + <ons:solubility>0.21</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute63"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement101"> - <ons:solubility>1.26</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute47"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C12H10O2/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3"/> - <chem:inchi>InChI=1/C12H10O2/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3</chem:inchi> - <chem:smiles>O=Cc1c2c(ccc1OC)cccc2</chem:smiles> - <dc:title>2-methoxy-1-naphthaldehyde</dc:title> - </ons:Solute> - </ons:solute> + <ons:solubility>1.33</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute47"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement103"> - <ons:solubility>9.06</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> - <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute49"> - <rdfs:isDefinedBy rdf:resource="http://rdf.openmolecules.net/?InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)"/> - <chem:inchi>InChI=1/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)</chem:inchi> - <chem:smiles>CC(C)CC(=O)O</chem:smiles> - <dc:title>isovaleric acid</dc:title> - </ons:Solute> - </ons:solute> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment22"/> + <ons:solubility>4.92</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute49"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment205"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement117"> <ons:solubility>0.03</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute0"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute2"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement173"> - <ons:solubility>0.134</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> + <ons:solubility>1.06</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent3"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment212"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement66"> <ons:solubility>5.64</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> <ons:solute> - <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute19"> + <ons:Solute rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute17"> <chem:smiles>C1=CC=C(C=C1)C(C=O)C2=CC=CC=C2</chem:smiles> <dc:title>2,2-diphenylacetaldehyde</dc:title> </ons:Solute> @@ -1524,26 +1518,26 @@ <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment21"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement153"> - <ons:solubility>5</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute45"/> + <ons:solubility>4.02</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent9"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute47"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement142"> - <ons:solubility>3.51</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute62"/> - <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> + <ons:solubility>2.5</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent0"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute4"/> + <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment207"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement172"> - <ons:solubility>0.13</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> - <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute61"/> + <ons:solubility>0.41</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent1"/> + <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute60"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment212"/> </ons:Measurement> <ons:Measurement rdf:about="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#measurement163"> - <ons:solubility>0.18</ons:solubility> - <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent2"/> + <ons:solubility>0.14</ons:solubility> + <ons:solvent rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solvent7"/> <ons:solute rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#solute63"/> <ons:experiment rdf:resource="http://spreadsheet.google.com/plwwufp30hfq0udnEmRD1aQ/onto#experiment208"/> </ons:Measurement> ons.solubility.rdf/ons.rdf @@ -124,7 +124,7 @@ public class ConvertToRDF { String inchi = getInChI(SMILES); if (inchi != null) { solvent.addProperty(BO.inchi, inchi); - solvent.addProperty(RDFS.isDefinedBy, + solvent.addProperty(OWL.sameAs, model.createResource(RON + inchi)); } } ons.solubility.rdf/src/ons/solubility/rdf/ConvertToRDF.java 9759f250415d502088e31d393b49934433ca188a Egon Willighagen egon.willighagen@gmail.com http://github.com/egonw/onssolubility/commit/20166cdf2429f39cc97e0276263e533cf3d3cca5 20166cdf2429f39cc97e0276263e533cf3d3cca5 2009-01-12T09:41:40-08:00 2009-01-12T09:41:40-08:00 Use owl:sameAs also for pointing to rdf.openmolecules.net 98d49e29cfc7516ffd00849e6c346db7bc8922ee Egon Willighagen egon.willighagen@gmail.com