diff --git a/GUI/__init__.py b/GUI/__init__.py new file mode 100644 index 0000000..8b13789 --- /dev/null +++ b/GUI/__init__.py @@ -0,0 +1 @@ + diff --git a/GUI/gui.py b/GUI/gui.py new file mode 100644 index 0000000..f616fb2 --- /dev/null +++ b/GUI/gui.py @@ -0,0 +1,124 @@ +from Tkinter import * +import tkMessageBox +from fourmi import search +from sourceloader import SourceLoader + + +class GUI(): + def __init__(self): + self.finish_with_search = False + self.values = {} + self.window, self.variables = self.generate_window(self.load_common_parameters(), self.load_output_types()) + + def load_common_parameters(self): + return ["Boiling Point", "Density", "Molecular Formula", "More0", "More1", "More2", "More3", "More4"] + + def load_output_types(self): + return ["json", "csv", "xlsx"] + + def generate_window(self, common_parameters, output_types): + window = Tk() + window.wm_title("Fourmi Crawler") + + variables = {} + + variable_substance = StringVar(window) + frame_substance = Frame(window) + label_substance = Label(frame_substance, text="Substance: ") + input_substance = Entry(frame_substance, font=("Helvetica",12), width=25, textvariable=variable_substance) + variables.update({"substance":variable_substance}) + frame_substance.pack(side=TOP) + label_substance.pack() + input_substance.pack() + + frame_all_parameters = Frame(window) + + frame_new_parameters = Frame(frame_all_parameters) + label_new_parameters = Label(frame_new_parameters, text="Parameters: ") + input_new_parameters = Text(frame_new_parameters, font=("Helvetica",8), width=25, height=7, padx=5, pady=5) + variables.update({"new_parameters":input_new_parameters}) + frame_new_parameters.pack(side=LEFT) + label_new_parameters.pack() + input_new_parameters.pack() + + frame_common_parameters = Frame(frame_all_parameters) + label_common_parameters = Label(frame_common_parameters, text="Common Parameters: ") + input_common_parameters = Listbox(frame_common_parameters, selectmode=MULTIPLE, height=7) + scrollbar_common_parameters = Scrollbar(frame_common_parameters) + input_common_parameters.config(yscrollcommand=scrollbar_common_parameters.set) + scrollbar_common_parameters.config(command=input_common_parameters.yview) + if common_parameters and len(common_parameters) > 0: + input_common_parameters.insert(END,*common_parameters) + variables.update({"common_parameters":input_common_parameters}) + frame_common_parameters.pack(side=RIGHT) + label_common_parameters.pack(side=TOP) + input_common_parameters.pack(side=LEFT) + scrollbar_common_parameters.pack(side=RIGHT, fill=Y) + + frame_all_parameters.pack() + + output_type = StringVar() + output_type.set(output_types[0] if output_types and len(output_types) != 0 else "json") + variables.update({"output_type":output_type}) + frame_output_type = Frame(window) + label_output_type = Label(frame_output_type, text="Output: ") + if output_types and len(output_types) > 0: + input_output_type = OptionMenu(frame_output_type, output_type, *output_types) + else: + input_output_type = Label(frame_output_type, text="No output types in config file\nSelecting json") + frame_output_type.pack() + label_output_type.pack() + input_output_type.pack() + + frame_last = Frame(window) + search_button = Button(frame_last, text="Start search", command=self.prepare_search) + cancel_button = Button(frame_last, text="Cancel", command=window.destroy) + frame_last.pack(side=BOTTOM) + search_button.pack(side=LEFT) + cancel_button.pack(side=RIGHT) + + return window, variables + + def prepare_search(self): + self.finish_with_search = True + + variables = self.variables + values = {} + + for name, var in variables.iteritems(): + if var.__class__ is StringVar: + values.update({name: var.get()}) + elif var.__class__ is Text: + values.update({name: str(var.get("1.0", END)).strip()}) + elif var.__class__ is Listbox: + values.update({name: ", ".join([var.get(int(i)) for i in var.curselection()])}) + else: + print "No known class" + + self.values = values + self.window.destroy() + + def execute_search(self): + print self.values + arguments = {'--exclude': None, + '--format': self.values.get('output_type'), + '--help': False, + '--include': None, + '--log': None, + '--output': 'result.*format*', + '--verbose': False, + '--version': False, + '': self.values.get('substance'), + 'list': False, + 'search': True} + source_loader = SourceLoader() + search(arguments, source_loader) + + def run(self): + self.window.mainloop() + if self.finish_with_search: + self.execute_search() + else: + tkMessageBox.showinfo("Notice", "No search was executed!") + +GUI().run() \ No newline at end of file diff --git a/GUI/results.json b/GUI/results.json new file mode 100644 index 0000000..500203c --- /dev/null +++ b/GUI/results.json @@ -0,0 +1,84 @@ +[{"attribute": "CAS number", "reliability": "", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"}, +{"attribute": "PubChem", "reliability": "", "conditions": "", "value": "297", "source": "Wikipedia"}, +{"attribute": "ChemSpider", "reliability": "", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"}, +{"attribute": "EC number", "reliability": "", "conditions": "", "value": "200-812-7", "source": "Wikipedia"}, +{"attribute": "UN number", "reliability": "", "conditions": "", "value": "1971", "source": "Wikipedia"}, +{"attribute": "KEGG", "reliability": "", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"}, +{"attribute": "MeSH", "reliability": "", "conditions": "", "value": "Methane", "source": "Wikipedia"}, +{"attribute": "ChEBI", "reliability": "", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"}, +{"attribute": "ChEMBL", "reliability": "", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"}, +{"attribute": "RTECS number", "reliability": "", "conditions": "", "value": "PA1490000", "source": "Wikipedia"}, +{"attribute": "Beilstein Reference", "reliability": "", "conditions": "", "value": "1718732", "source": "Wikipedia"}, +{"attribute": "Gmelin Reference", "reliability": "", "conditions": "", "value": "59", "source": "Wikipedia"}, +{"attribute": "3DMet", "reliability": "", "conditions": "", "value": "B01450", "source": "Wikipedia"}, +{"attribute": "Jmol-3D images", "reliability": "", "conditions": "", "value": "Image 1", "source": "Wikipedia"}, +{"attribute": "Molecular formula", "reliability": "", "conditions": "", "value": "CH4", "source": "Wikipedia"}, +{"attribute": "Molar mass", "reliability": "", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"}, +{"attribute": "Appearance", "reliability": "", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"}, +{"attribute": "Odor", "reliability": "", "conditions": "", "value": "Odorless", "source": "Wikipedia"}, +{"attribute": "Density", "reliability": "", "conditions": "", "value": "0.656g/L at 25\u00b0C, 1 atm 0.716g/L at 0\u00b0C, 1 atm 0.42262 g cm\u22123 (at 111 K)[2]", "source": "Wikipedia"}, +{"attribute": "Melting point", "reliability": "", "conditions": "", "value": "90.7 K", "source": "Wikipedia"}, +{"attribute": "Boiling point", "reliability": "", "conditions": "", "value": "111.66 K", "source": "Wikipedia"}, +{"attribute": "Solubility in water", "reliability": "", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"}, +{"attribute": "Solubility", "reliability": "", "conditions": "", "value": "soluble in ethanol, diethyl ether, benzene, toluene, methanol, acetone", "source": "Wikipedia"}, +{"attribute": "log P", "reliability": "", "conditions": "", "value": "1.09", "source": "Wikipedia"}, +{"attribute": "kH", "reliability": "", "conditions": "", "value": "14 nmol Pa\u22121 kg\u22121", "source": "Wikipedia"}, +{"attribute": "Molecular shape", "reliability": "", "conditions": "", "value": "Tetrahedron", "source": "Wikipedia"}, +{"attribute": "Dipole moment", "reliability": "", "conditions": "", "value": "0 D", "source": "Wikipedia"}, +{"attribute": "Specific heat capacity C", "reliability": "", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"}, +{"attribute": "Std molar entropy So298", "reliability": "", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"}, +{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"}, +{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"}, +{"attribute": "MSDS", "reliability": "", "conditions": "", "value": "External MSDS", "source": "Wikipedia"}, +{"attribute": "GHS signal word", "reliability": "", "conditions": "", "value": "DANGER", "source": "Wikipedia"}, +{"attribute": "GHS hazard statements", "reliability": "", "conditions": "", "value": "H220", "source": "Wikipedia"}, +{"attribute": "GHS precautionary statements", "reliability": "", "conditions": "", "value": "P210", "source": "Wikipedia"}, +{"attribute": "EU Index", "reliability": "", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"}, +{"attribute": "EU classification", "reliability": "", "conditions": "", "value": "F+", "source": "Wikipedia"}, +{"attribute": "R-phrases", "reliability": "", "conditions": "", "value": "R12", "source": "Wikipedia"}, +{"attribute": "S-phrases", "reliability": "", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"}, +{"attribute": "NFPA 704", "reliability": "", "conditions": "", "value": "4 1 0", "source": "Wikipedia"}, +{"attribute": "Flash point", "reliability": "", "conditions": "", "value": "85.1 K", "source": "Wikipedia"}, +{"attribute": "Explosive limits", "reliability": "", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"}, +{"attribute": "Related alkanes", "reliability": "", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"}, +{"attribute": "Structure and properties", "reliability": "", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"}, +{"attribute": "Thermodynamic data", "reliability": "", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"}, +{"attribute": "Spectral data", "reliability": "", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"}, +{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "291", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "CH_{4}", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "C", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1/CH4/h1H4", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYAM", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "AverageMass", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "MolecularWeight", "reliability": "Unknown", "conditions": "", "value": "16.04246", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "MonoisotopicMass", "reliability": "Unknown", "conditions": "", "value": "16.0313", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "NominalMass", "reliability": "Unknown", "conditions": "", "value": "16", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "ALogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "XLogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "methane", "source": "ChemSpider ExtendedCompoundInfo"}, +{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "1.09\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 5.5", "value": "3.97", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 5.5", "value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "#H bond acceptors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "#H bond donors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "0 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Index of Refraction", "reliability": "Unknown", "conditions": "", "value": "", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Molar Refractivity", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Molar Volume", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Polarizability", "reliability": "Unknown", "conditions": "", "value": "10-24cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Surface Tension", "reliability": "Unknown", "conditions": "", "value": "dyne/cm", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "g/cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Flash Point", "reliability": "Unknown", "conditions": "", "value": "-228.3\u00b111.7 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Boiling Point", "reliability": "Unknown", "conditions": "760 mmHg", "value": "-164.0\u00b17.0 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Vapour Pressure", "reliability": "Unknown", "conditions": "25\u00b0C", "value": "205285.6\u00b10.1 mmHg", "source": "ChemSpider Predicted - ACD/Labs Tab"}, +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "245-251 \u00b0C", "source": "Alfa Aesar"}, +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "102-105 \u00b0C", "source": "Alfa Aesar"}, +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "253-256 \u00b0C", "source": "Alfa Aesar"}, +{"attribute": "Experimental Melting Point", "reliability": "Unknown", "conditions": "", "value": "-182 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, +{"attribute": "Experimental Boiling Point", "reliability": "Unknown", "conditions": "", "value": "-164 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, +{"attribute": "Experimental Flash Point", "reliability": "Unknown", "conditions": "", "value": "-221 \u00b0C", "source": "Oxford University Chemical Safety Data (No longer updated)"}, +{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"}] \ No newline at end of file diff --git a/results.json b/results.json new file mode 100644 index 0000000..c704f87 --- /dev/null +++ b/results.json @@ -0,0 +1,252 @@ +{"attribute": "CSID", "reliability": "Unknown", "conditions": "", "value": "291", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MF", "reliability": "Unknown", "conditions": "", "value": "CH_{4}", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "SMILES", "reliability": "Unknown", "conditions": "", "value": "C", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1/CH4/h1H4", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYAM", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "AverageMass", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MolecularWeight", "reliability": "Unknown", "conditions": "", "value": "16.04246", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "MonoisotopicMass", "reliability": "Unknown", "conditions": "", "value": "16.0313", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "NominalMass", "reliability": "Unknown", "conditions": "", "value": "16", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "ALogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "XLogP", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "CommonName", "reliability": "Unknown", "conditions": "", "value": "methane", "source": "ChemSpider ExtendedCompoundInfo"} +{"attribute": "CAS number", "reliability": "", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"} +{"attribute": "PubChem", "reliability": "", "conditions": "", "value": "297", "source": "Wikipedia"} +{"attribute": "ChemSpider", "reliability": "", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"} +{"attribute": "EC number", "reliability": "", "conditions": "", "value": "200-812-7", "source": "Wikipedia"} +{"attribute": "UN number", "reliability": "", "conditions": "", "value": "1971", "source": "Wikipedia"} +{"attribute": "KEGG", "reliability": "", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"} +{"attribute": "MeSH", "reliability": "", "conditions": "", "value": "Methane", "source": "Wikipedia"} +{"attribute": "ChEBI", "reliability": "", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"} +{"attribute": "ChEMBL", "reliability": "", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"} +{"attribute": "RTECS number", "reliability": "", "conditions": "", "value": "PA1490000", "source": "Wikipedia"} +{"attribute": "Beilstein Reference", "reliability": "", "conditions": "", "value": "1718732", "source": "Wikipedia"} +{"attribute": "Gmelin Reference", "reliability": "", "conditions": "", "value": "59", "source": "Wikipedia"} +{"attribute": "3DMet", "reliability": "", "conditions": "", "value": "B01450", "source": "Wikipedia"} +{"attribute": "Jmol-3D images", "reliability": "", "conditions": "", "value": "Image 1", "source": "Wikipedia"} +{"attribute": "Molecular formula", "reliability": "", "conditions": "", "value": "CH4", "source": "Wikipedia"} +{"attribute": "Molar mass", "reliability": "", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"} +{"attribute": "Appearance", "reliability": "", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"} +{"attribute": "Odor", "reliability": "", "conditions": "", "value": "Odorless", "source": "Wikipedia"} +{"attribute": "Density", "reliability": "", "conditions": "", "value": "0.656g/L at 25\u00b0C, 1 atm 0.716g/L at 0\u00b0C, 1 atm 0.42262 g cm\u22123 (at 111 K)[2]", "source": "Wikipedia"} +{"attribute": "Melting point", "reliability": "", "conditions": "", "value": "90.7 K", "source": "Wikipedia"} +{"attribute": "Boiling point", "reliability": "", "conditions": "", "value": "111.66 K", "source": "Wikipedia"} +{"attribute": "Solubility in water", "reliability": "", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"} +{"attribute": "Solubility", "reliability": "", "conditions": "", "value": "soluble in ethanol, diethyl ether, benzene, toluene, methanol, acetone", "source": "Wikipedia"} +{"attribute": "log P", "reliability": "", "conditions": "", "value": "1.09", "source": "Wikipedia"} +{"attribute": "kH", "reliability": "", "conditions": "", "value": "14 nmol Pa\u22121 kg\u22121", "source": "Wikipedia"} +{"attribute": "Molecular shape", "reliability": "", "conditions": "", "value": "Tetrahedron", "source": "Wikipedia"} +{"attribute": "Dipole moment", "reliability": "", "conditions": "", "value": "0 D", "source": "Wikipedia"} +{"attribute": "Specific heat capacity C", "reliability": "", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std molar entropy So298", "reliability": "", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "MSDS", "reliability": "", "conditions": "", "value": "External MSDS", "source": "Wikipedia"} +{"attribute": "GHS signal word", "reliability": "", "conditions": "", "value": "DANGER", "source": "Wikipedia"} +{"attribute": "GHS hazard statements", "reliability": "", "conditions": "", "value": "H220", "source": "Wikipedia"} +{"attribute": "GHS precautionary statements", "reliability": "", "conditions": "", "value": "P210", "source": "Wikipedia"} +{"attribute": "EU Index", "reliability": "", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"} +{"attribute": "EU classification", "reliability": "", "conditions": "", "value": "F+", "source": "Wikipedia"} +{"attribute": "R-phrases", "reliability": "", "conditions": "", "value": "R12", "source": "Wikipedia"} +{"attribute": "S-phrases", "reliability": "", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"} +{"attribute": "NFPA 704", "reliability": "", "conditions": "", "value": "4 1 0", "source": "Wikipedia"} +{"attribute": "Flash point", "reliability": "", "conditions": "", "value": "85.1 K", "source": "Wikipedia"} +{"attribute": "Explosive limits", "reliability": "", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"} +{"attribute": "Related alkanes", "reliability": "", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"} +{"attribute": "Structure and properties", "reliability": "", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"} +{"attribute": "Thermodynamic data", "reliability": "", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"} +{"attribute": "Spectral data", "reliability": "", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"} +{"attribute": "ACD/LogP", "reliability": "Unknown", "conditions": "", "value": "1.09\u00b10.21", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "# of Rule of 5 Violations", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/LogD", "reliability": "Unknown", "conditions": "pH 5.5", "value": "1.09", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/BCF", "reliability": "Unknown", "conditions": "pH 5.5", "value": "3.97", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 5.5", "value": "93.32", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond acceptors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#H bond donors", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "#Freely Rotating Bonds", "reliability": "Unknown", "conditions": "", "value": "0", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Polar Surface Area", "reliability": "Unknown", "conditions": "", "value": "0 \u212b2", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Index of Refraction", "reliability": "Unknown", "conditions": "", "value": "", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Molar Refractivity", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Molar Volume", "reliability": "Unknown", "conditions": "", "value": "cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Polarizability", "reliability": "Unknown", "conditions": "", "value": "10-24cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Surface Tension", "reliability": "Unknown", "conditions": "", "value": "dyne/cm", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Density", "reliability": "Unknown", "conditions": "", "value": "g/cm3", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Flash Point", "reliability": "Unknown", "conditions": "", "value": "-228.3\u00b111.7 \u00b0C", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "source": "ChemSpider Predicted - ACD/Labs Tab"} +{"attribute": "Boiling Point", "reliability": "Unknown", 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