diff --git a/GUI/config.cfg b/GUI/config.cfg index e69de29..75cfd85 100644 --- a/GUI/config.cfg +++ b/GUI/config.cfg @@ -0,0 +1,13 @@ +[GUIoptions] +# Personalize options in your User Interface + +# Commonly used parameters are listed in the GUI for easy selection +CommonParameters = One, Two, Three + +# Parameters that are always used in the search +AlwaysParameters = Zero, Name + +# What filetype the output will be saved in +# If just one, will be used without the possibility of selecting another +OutputTypes = jsonlines +#, json, csv, xml diff --git a/GUI/gui.py b/GUI/gui.py index f616fb2..bd5db7f 100644 --- a/GUI/gui.py +++ b/GUI/gui.py @@ -3,18 +3,37 @@ import tkMessageBox from fourmi import search from sourceloader import SourceLoader +class configImporter(): + def __init__(self, filename): + import ConfigParser + self.filename = filename + self.parser = ConfigParser.ConfigParser() + self.parser.read(self.filename) + + def load_common_parameters(self): + return self.parser.get('GUIoptions', 'CommonParameters') + + def load_output_types(self): + return self.parser.get('GUIoptions', 'OutputTypes') + + def load_always_parameters(self): + return self.parser.get('GUIoptions', 'AlwaysParameters') class GUI(): def __init__(self): + self.configurator = configImporter('config.cfg') 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"] + return [x.strip() for x in self.configurator.load_common_parameters().split(',')] def load_output_types(self): - return ["json", "csv", "xlsx"] + return [x.strip() for x in self.configurator.load_output_types().split(',')] + + def load_always_parameters(self): + return ','.join([x.strip() for x in self.configurator.load_always_parameters().split(',')]) def generate_window(self, common_parameters, output_types): window = Tk() @@ -32,8 +51,9 @@ class GUI(): input_substance.pack() frame_all_parameters = Frame(window) + frame_selecting_parameters = Frame(frame_all_parameters) - frame_new_parameters = Frame(frame_all_parameters) + frame_new_parameters = Frame(frame_selecting_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}) @@ -41,7 +61,7 @@ class GUI(): label_new_parameters.pack() input_new_parameters.pack() - frame_common_parameters = Frame(frame_all_parameters) + frame_common_parameters = Frame(frame_selecting_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) @@ -55,20 +75,35 @@ class GUI(): input_common_parameters.pack(side=LEFT) scrollbar_common_parameters.pack(side=RIGHT, fill=Y) + frame_selecting_parameters.pack() + + frame_checkbox_parameters = Frame(frame_all_parameters) + variable_all_parameters = BooleanVar() + variable_all_parameters.set(False) + input_all_parameters = Checkbutton(frame_checkbox_parameters, text="Search ALL parameters", variable=variable_all_parameters) + variables.update({"all_parameters":variable_all_parameters}) + frame_checkbox_parameters.pack(side=BOTTOM) + input_all_parameters.pack() + 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) + if output_types and len(output_types) == 1: + output_type = StringVar() + output_type.set(output_types[0]) + variables.update({"output_type":output_type}) 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() + 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) @@ -85,22 +120,36 @@ class GUI(): variables = self.variables values = {} + + values.update({"Always Parameters":self.load_always_parameters()}) for name, var in variables.iteritems(): if var.__class__ is StringVar: values.update({name: var.get()}) + elif var.__class__ is BooleanVar: + 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" + print "No known class, {}, {}".format(name, var) self.values = values self.window.destroy() def execute_search(self): print self.values - arguments = {'--exclude': None, + + if self.values.get('all_parameters'): + attributes = "" + else: + parameters = ['Parameters', 'Common Parameters', 'Always Parameters'] + attributes = ','.join([str(self.values.get(parameter)) for parameter in parameters]) + + print attributes + + arguments = {'--attributes': attributes, + '--exclude': None, '--format': self.values.get('output_type'), '--help': False, '--include': None, diff --git a/GUI/results.json b/GUI/results.json index 500203c..f20e07d 100644 --- a/GUI/results.json +++ b/GUI/results.json @@ -81,4 +81,443 @@ {"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 +{"attribute": "Experimental Gravity", "reliability": "Unknown", "conditions": "", "value": "0.717 g/l (717 g/mL)", "source": "Alfa Aesar"}]{"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": "IUPAC Standard InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1S/CH4/h1H4", "source": "NIST"} +{"attribute": "CAS Registry Number", "reliability": "Unknown", "conditions": "", "value": "74-82-8", "source": "NIST"} +{"attribute": "Molecular weight", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "NIST"} +{"attribute": "Chemical formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "NIST"} +{"attribute": "IUPAC Standard InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYSA-N", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "85.7 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.6 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "91.2 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.5 K", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09860 l/mol", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09852 l/mol", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.100 l/mol", "source": "NIST"} +{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "8.519 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "111.7 K", "value": "8.17 kJ/mol", "source": "NIST"} +{"attribute": "Entropy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "85.58 J/mol*K", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "90.99 - 189.99 K", "value": "A=3.9895, B=443.028, C=-0.49", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "96.89 - 110.19 K", "value": "A=2.00253, B=125.819, C=-48.823", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "93.04 - 107.84 K", "value": "A=3.80235, B=403.106, C=-5.479", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "110.00 - 190.5 K", "value": "A=4.22061, B=516.689, C=11.223", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "53. - 91. K", "value": "9.7 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "79. - 89. K", "value": "10.0 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "54. - 90. K", "value": "9.2 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "67. - 88. K", "value": "9.62 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of fusion", "reliability": "Unknown", "conditions": "90.7 K", "value": "0.94 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "0.09355 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "0.9392 kJ/mol", "source": "NIST"} +{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "4.557 J/mol*K", "source": "NIST"} +{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "10.36 J/mol*K", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 \u00b1 0.003 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.010 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.002 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.19 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.109 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.998 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.058 +- 0.06 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.13 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.3 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 +- 0.05 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.97 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.06 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.04 mol/l", "source": "NIST"} +{"attribute": "CAS number", "reliability": "Unknown", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"} +{"attribute": "PubChem", "reliability": "Unknown", "conditions": "", "value": "297", "source": "Wikipedia"} +{"attribute": "ChemSpider", "reliability": "Unknown", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"} +{"attribute": "EC number", "reliability": "Unknown", "conditions": "", "value": "200-812-7", "source": "Wikipedia"} +{"attribute": "UN number", "reliability": "Unknown", "conditions": "", "value": "1971", "source": "Wikipedia"} +{"attribute": "KEGG", "reliability": "Unknown", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"} +{"attribute": "MeSH", "reliability": "Unknown", "conditions": "", "value": "Methane", "source": "Wikipedia"} +{"attribute": "ChEBI", "reliability": "Unknown", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"} +{"attribute": "ChEMBL", "reliability": "Unknown", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"} +{"attribute": "RTECS number", "reliability": "Unknown", "conditions": "", "value": "PA1490000", "source": "Wikipedia"} +{"attribute": "Beilstein Reference", "reliability": "Unknown", "conditions": "", "value": "1718732", "source": "Wikipedia"} +{"attribute": "Gmelin Reference", "reliability": "Unknown", "conditions": "", "value": "59", "source": "Wikipedia"} +{"attribute": "3DMet", "reliability": "Unknown", "conditions": "", "value": "B01450", "source": "Wikipedia"} +{"attribute": "Jmol-3D images", "reliability": "Unknown", "conditions": "", "value": "Image 1", "source": "Wikipedia"} +{"attribute": "Molecular formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "Wikipedia"} +{"attribute": "Molar mass", "reliability": "Unknown", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"} +{"attribute": "Appearance", "reliability": "Unknown", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"} +{"attribute": "Odor", "reliability": "Unknown", "conditions": "", "value": "Odorless", "source": "Wikipedia"} +{"attribute": "Density", "reliability": "Unknown", "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": "Unknown", "conditions": "", "value": "90.7 K", "source": "Wikipedia"} +{"attribute": "Boiling point", "reliability": "Unknown", "conditions": "", "value": "111.66 K", "source": "Wikipedia"} +{"attribute": "Solubility in water", "reliability": "Unknown", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"} +{"attribute": "Solubility", "reliability": "Unknown", "conditions": "", "value": "soluble in ethanol, diethyl ether, benzene, toluene, methanol, acetone", "source": "Wikipedia"} +{"attribute": "log P", "reliability": "Unknown", "conditions": "", "value": "1.09", "source": "Wikipedia"} +{"attribute": "kH", "reliability": "Unknown", "conditions": "", "value": "14 nmol Pa\u22121 kg\u22121", "source": "Wikipedia"} +{"attribute": "Molecular shape", "reliability": "Unknown", "conditions": "", "value": "Tetrahedron", "source": "Wikipedia"} +{"attribute": "Dipole moment", "reliability": "Unknown", "conditions": "", "value": "0 D", "source": "Wikipedia"} +{"attribute": "Specific heat capacity C", "reliability": "Unknown", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std molar entropy So298", "reliability": "Unknown", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "Unknown", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "Unknown", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "MSDS", "reliability": "Unknown", "conditions": "", "value": "External MSDS", "source": "Wikipedia"} +{"attribute": "GHS signal word", "reliability": "Unknown", "conditions": "", "value": "DANGER", "source": "Wikipedia"} +{"attribute": "GHS hazard statements", "reliability": "Unknown", "conditions": "", "value": "H220", "source": "Wikipedia"} +{"attribute": "GHS precautionary statements", "reliability": "Unknown", "conditions": "", "value": "P210", "source": "Wikipedia"} +{"attribute": "EU Index", "reliability": "Unknown", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"} +{"attribute": "EU classification", "reliability": "Unknown", "conditions": "", "value": "F+", "source": "Wikipedia"} +{"attribute": "R-phrases", "reliability": "Unknown", "conditions": "", "value": "R12", "source": "Wikipedia"} +{"attribute": "S-phrases", "reliability": "Unknown", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"} +{"attribute": "NFPA 704", "reliability": "Unknown", "conditions": "", "value": "4 1 0", "source": "Wikipedia"} +{"attribute": "Flash point", "reliability": "Unknown", "conditions": "", "value": "85.1 K", "source": "Wikipedia"} +{"attribute": "Explosive limits", "reliability": "Unknown", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"} +{"attribute": "Related alkanes", "reliability": "Unknown", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"} +{"attribute": "Structure and properties", "reliability": "Unknown", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"} +{"attribute": "Thermodynamic data", "reliability": "Unknown", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"} +{"attribute": "Spectral data", "reliability": "Unknown", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.99 \u00b1 0.03 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.10 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.992 +- 0.03 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.04 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9797 +- 0.001 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "43.992 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.40 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.02 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9883 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.957 +- 0.0045 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.26 +- 0.3447 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.1519 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.08 +- 0.3447 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.30 +- 1.0133 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.40 +- 1.0133 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.2042 +- 0.3039 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.4053 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "55.60 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "50.70 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "57.60 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "47.40 bar", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.564 \u00b1 0.015 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.01 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.58 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.05 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.78 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.05 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.0019 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.57 +- 0.1 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 +- 0.15 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.59 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.7 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.07 +- 0.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.5 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.30 +- 0.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "173.7 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "199.7 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "197.5 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.0003 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.005 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.005 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.03 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.002 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "88.65 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.64 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.06 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.03 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.35 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.63 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.1 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.65 +- 0.15 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.25 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "89.85 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.000 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.8 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "87.4 K", "source": "NIST"} +{"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/LogD", "reliability": "Unknown", "conditions": "pH 7.4", "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/BCF", "reliability": "Unknown", "conditions": "pH 7.4", "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": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 7.4", "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": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "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"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.002 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.6 +- 0.2 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 +- 0.3 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.07 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "112. +- 0.5 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.5 +- 0.5 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "110.2 +- 1. K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "109.2 +- 1. K", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00004 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0006 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0004 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 +- 0.005 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1171 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.0002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1163 +- 0.0013 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.093 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1226 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1066 bar", "source": "NIST"} +{"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": "Unknown", "conditions": "", "value": "74-82-8\u00a0Y", "source": "Wikipedia"} +{"attribute": "PubChem", "reliability": "Unknown", "conditions": "", "value": "297", "source": "Wikipedia"} +{"attribute": "ChemSpider", "reliability": "Unknown", "conditions": "", "value": "291\u00a0Y", "source": "Wikipedia"} +{"attribute": "EC number", "reliability": "Unknown", "conditions": "", "value": "200-812-7", "source": "Wikipedia"} +{"attribute": "UN number", "reliability": "Unknown", "conditions": "", "value": "1971", "source": "Wikipedia"} +{"attribute": "KEGG", "reliability": "Unknown", "conditions": "", "value": "C01438\u00a0N", "source": "Wikipedia"} +{"attribute": "MeSH", "reliability": "Unknown", "conditions": "", "value": "Methane", "source": "Wikipedia"} +{"attribute": "ChEBI", "reliability": "Unknown", "conditions": "", "value": "CHEBI:16183\u00a0Y", "source": "Wikipedia"} +{"attribute": "ChEMBL", "reliability": "Unknown", "conditions": "", "value": "CHEMBL17564\u00a0Y", "source": "Wikipedia"} +{"attribute": "RTECS number", "reliability": "Unknown", "conditions": "", "value": "PA1490000", "source": "Wikipedia"} +{"attribute": "Beilstein Reference", "reliability": "Unknown", "conditions": "", "value": "1718732", "source": "Wikipedia"} +{"attribute": "Gmelin Reference", "reliability": "Unknown", "conditions": "", "value": "59", "source": "Wikipedia"} +{"attribute": "3DMet", "reliability": "Unknown", "conditions": "", "value": "B01450", "source": "Wikipedia"} +{"attribute": "Jmol-3D images", "reliability": "Unknown", "conditions": "", "value": "Image 1", "source": "Wikipedia"} +{"attribute": "Molecular formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "Wikipedia"} +{"attribute": "Molar mass", "reliability": "Unknown", "conditions": "", "value": "16.04 g mol\u22121", "source": "Wikipedia"} +{"attribute": "Appearance", "reliability": "Unknown", "conditions": "", "value": "Colorless gas", "source": "Wikipedia"} +{"attribute": "Odor", "reliability": "Unknown", "conditions": "", "value": "Odorless", "source": "Wikipedia"} +{"attribute": "Density", "reliability": "Unknown", "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": "Unknown", "conditions": "", "value": "90.7 K", "source": "Wikipedia"} +{"attribute": "Boiling point", "reliability": "Unknown", "conditions": "", "value": "111.66 K", "source": "Wikipedia"} +{"attribute": "Solubility in water", "reliability": "Unknown", "conditions": "", "value": "22.7 mg L\u22121", "source": "Wikipedia"} +{"attribute": "Solubility", "reliability": "Unknown", "conditions": "", "value": "soluble in ethanol, diethyl ether, benzene, toluene, methanol, acetone", "source": "Wikipedia"} +{"attribute": "log P", "reliability": "Unknown", "conditions": "", "value": "1.09", "source": "Wikipedia"} +{"attribute": "kH", "reliability": "Unknown", "conditions": "", "value": "14 nmol Pa\u22121 kg\u22121", "source": "Wikipedia"} +{"attribute": "Molecular shape", "reliability": "Unknown", "conditions": "", "value": "Tetrahedron", "source": "Wikipedia"} +{"attribute": "Dipole moment", "reliability": "Unknown", "conditions": "", "value": "0 D", "source": "Wikipedia"} +{"attribute": "Specific heat capacity C", "reliability": "Unknown", "conditions": "", "value": "35.69 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std molar entropy So298", "reliability": "Unknown", "conditions": "", "value": "186.25 J/K/mol", "source": "Wikipedia"} +{"attribute": "Std enthalpy of formation \u0394fHo298", "reliability": "Unknown", "conditions": "", "value": "\u221274.87 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "Std enthalpy of combustion \u0394cHo298", "reliability": "Unknown", "conditions": "", "value": "\u2212891.1\u2013\u2212890.3 kJ mol\u22121", "source": "Wikipedia"} +{"attribute": "MSDS", "reliability": "Unknown", "conditions": "", "value": "External MSDS", "source": "Wikipedia"} +{"attribute": "GHS signal word", "reliability": "Unknown", "conditions": "", "value": "DANGER", "source": "Wikipedia"} +{"attribute": "GHS hazard statements", "reliability": "Unknown", "conditions": "", "value": "H220", "source": "Wikipedia"} +{"attribute": "GHS precautionary statements", "reliability": "Unknown", "conditions": "", "value": "P210", "source": "Wikipedia"} +{"attribute": "EU Index", "reliability": "Unknown", "conditions": "", "value": "601-001-00-4", "source": "Wikipedia"} +{"attribute": "EU classification", "reliability": "Unknown", "conditions": "", "value": "F+", "source": "Wikipedia"} +{"attribute": "R-phrases", "reliability": "Unknown", "conditions": "", "value": "R12", "source": "Wikipedia"} +{"attribute": "S-phrases", "reliability": "Unknown", "conditions": "", "value": "(S2), S16, S33", "source": "Wikipedia"} +{"attribute": "NFPA 704", "reliability": "Unknown", "conditions": "", "value": "4 1 0", "source": "Wikipedia"} +{"attribute": "Flash point", "reliability": "Unknown", "conditions": "", "value": "85.1 K", "source": "Wikipedia"} +{"attribute": "Explosive limits", "reliability": "Unknown", "conditions": "", "value": "4.4\u201317%", "source": "Wikipedia"} +{"attribute": "Related alkanes", "reliability": "Unknown", "conditions": "", "value": "Methyl iodide Diiodomethane Iodoform Carbon tetraiodide Ethane Ethyl iodide", "source": "Wikipedia"} +{"attribute": "Structure and properties", "reliability": "Unknown", "conditions": "", "value": "n, \u03b5r, etc.", "source": "Wikipedia"} +{"attribute": "Thermodynamic data", "reliability": "Unknown", "conditions": "", "value": "Phase behaviour Solid, liquid, gas", "source": "Wikipedia"} +{"attribute": "Spectral data", "reliability": "Unknown", "conditions": "", "value": "UV, IR, NMR, MS", "source": "Wikipedia"} +{"attribute": "IUPAC Standard InChI", "reliability": "Unknown", "conditions": "", "value": "InChI=1S/CH4/h1H4", "source": "NIST"} +{"attribute": "CAS Registry Number", "reliability": "Unknown", "conditions": "", "value": "74-82-8", "source": "NIST"} +{"attribute": "Molecular weight", "reliability": "Unknown", "conditions": "", "value": "16.0425", "source": "NIST"} +{"attribute": "Chemical formula", "reliability": "Unknown", "conditions": "", "value": "CH4", "source": "NIST"} +{"attribute": "IUPAC Standard InChIKey", "reliability": "Unknown", "conditions": "", "value": "VNWKTOKETHGBQD-UHFFFAOYSA-N", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "85.7 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.6 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "91.2 K", "source": "NIST"} +{"attribute": "Fusion (melting) point", "reliability": "Unknown", "conditions": "", "value": "90.5 K", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09860 l/mol", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.09852 l/mol", "source": "NIST"} +{"attribute": "Critical volume", "reliability": "Unknown", "conditions": "", "value": "0.100 l/mol", "source": "NIST"} +{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "8.519 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of vaporization", "reliability": "Unknown", "conditions": "111.7 K", "value": "8.17 kJ/mol", "source": "NIST"} +{"attribute": "Entropy of vaporization", "reliability": "Unknown", "conditions": "99.54 K", "value": "85.58 J/mol*K", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "90.99 - 189.99 K", "value": "A=3.9895, B=443.028, C=-0.49", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "96.89 - 110.19 K", "value": "A=2.00253, B=125.819, C=-48.823", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "93.04 - 107.84 K", "value": "A=3.80235, B=403.106, C=-5.479", "source": "NIST"} +{"attribute": "Antoine Equation Parameters", "reliability": "Unknown", "conditions": "110.00 - 190.5 K", "value": "A=4.22061, B=516.689, C=11.223", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "53. - 91. K", "value": "9.7 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "79. - 89. K", "value": "10.0 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "54. - 90. K", "value": "9.2 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of sublimation", "reliability": "Unknown", "conditions": "67. - 88. K", "value": "9.62 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of fusion", "reliability": "Unknown", "conditions": "90.7 K", "value": "0.94 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "0.09355 kJ/mol", "source": "NIST"} +{"attribute": "Enthalpy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "0.9392 kJ/mol", "source": "NIST"} +{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "20.53 K, (crystaline, II -> crystaline, I)", "value": "4.557 J/mol*K", "source": "NIST"} +{"attribute": "Entropy of phase transition", "reliability": "Unknown", "conditions": "90.67 K, (crystaline, I -> liquid)", "value": "10.36 J/mol*K", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 \u00b1 0.003 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.010 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.139 +- 0.002 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.19 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.109 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.998 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.058 +- 0.06 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.13 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.3 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.14 +- 0.05 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.1 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.97 +- 0.2 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "10.12 +- 0.06 mol/l", "source": "NIST"} +{"attribute": "Critical density", "reliability": "Unknown", "conditions": "", "value": "9.04 mol/l", "source": "NIST"} +{"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/LogD", "reliability": "Unknown", "conditions": "pH 7.4", "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/BCF", "reliability": "Unknown", "conditions": "pH 7.4", "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": "ACD/KOC", "reliability": "Unknown", "conditions": "pH 7.4", "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": "Enthalpy of Vaporization", "reliability": "Unknown", "conditions": "", "value": "8.17 kJ/mol", "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"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.002 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.6 +- 0.2 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.7 +- 0.3 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.65 +- 0.07 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "112. +- 0.5 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "111.5 +- 0.5 K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "110.2 +- 1. K", "source": "NIST"} +{"attribute": "Normal boiling point", "reliability": "Unknown", "conditions": "", "value": "109.2 +- 1. K", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.99 \u00b1 0.03 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.10 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.992 +- 0.03 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.04 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9797 +- 0.001 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "43.992 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.40 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.95 +- 0.02 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.9883 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "45.957 +- 0.0045 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.26 +- 0.3447 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.1519 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.08 +- 0.3447 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.30 +- 1.0133 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.40 +- 1.0133 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.2042 +- 0.3039 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "46.20 +- 0.4053 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "55.60 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "50.70 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "57.60 bar", "source": "NIST"} +{"attribute": "Critical pressure", "reliability": "Unknown", "conditions": "", "value": "47.40 bar", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.0003 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.005 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.005 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.03 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.002 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "88.65 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.64 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.06 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.01 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.03 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.66 +- 0.02 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.35 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.63 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.67 +- 0.1 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.68 +- 0.05 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.65 +- 0.15 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.25 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "89.85 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.000 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "90.8 K", "source": "NIST"} +{"attribute": "Triple point temperature", "reliability": "Unknown", "conditions": "", "value": "87.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.564 \u00b1 0.015 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.01 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.58 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.05 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.78 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 +- 0.05 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.55 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.53 +- 0.0019 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.57 +- 0.1 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.6 +- 0.15 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.59 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.7 +- 0.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.07 +- 0.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.3 +- 0.5 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "190.30 +- 0.6 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "191.4 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "173.7 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "199.7 K", "source": "NIST"} +{"attribute": "Critical temperature", "reliability": "Unknown", "conditions": "", "value": "197.5 K", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.00004 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0006 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1174 +- 0.0004 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 +- 0.005 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1168 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1169 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1171 +- 0.000067 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1166 +- 0.0001 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1167 +- 0.0002 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1165 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1163 +- 0.0013 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.093 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1226 bar", "source": "NIST"} +{"attribute": "Triple point pressure", "reliability": "Unknown", "conditions": "", "value": "0.1066 bar", "source": "NIST"}