data/molecules/ethane-1_2-diol.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_ethane-1_2-diol">
0003  <formula concise=" C 2 H 6 O 2 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/C2H6O2/c3-1-2-4/h3-4H,1-2H2</basic>
0006  </identifier>
0007  <name convention="IUPAC">Ethane-1,2-diol</name>
0008  <atomArray>
0009   <atom id="a1" elementType="H" x3="1.408675" y3="-0.160093" z3="0.827057"/>
0010   <atom id="a2" elementType="C" x3="0.773787" y3="-0.077623" z3="-0.072111"/>
0011   <atom id="a3" elementType="H" x3="1.066642" y3="0.849125" z3="-0.605433"/>
0012   <atom id="a4" elementType="O" x3="1.131128" y3="-1.207165" z3="-0.817493"/>
0013   <atom id="a5" elementType="H" x3="0.617832" y3="-1.196739" z3="-1.616080"/>
0014   <atom id="a6" elementType="C" x3="-0.725352" y3="-0.057057" z3="0.283874"/>
0015   <atom id="a7" elementType="H" x3="-1.016016" y3="-0.932806" z3="0.889698"/>
0016   <atom id="a8" elementType="H" x3="-1.349636" y3="-0.061309" z3="-0.632238"/>
0017   <atom id="a9" elementType="O" x3="-1.065536" y3="1.024163" z3="1.105157"/>
0018   <atom id="a10" elementType="H" x3="-0.841525" y3="1.819505" z3="0.637568"/>
0019  </atomArray>
0020  <bondArray>
0021   <bond atomRefs2="a1 a2" order="1"/>
0022   <bond atomRefs2="a2 a3" order="1"/>
0023   <bond atomRefs2="a2 a4" order="1"/>
0024   <bond atomRefs2="a2 a6" order="1"/>
0025   <bond atomRefs2="a4 a5" order="1"/>
0026   <bond atomRefs2="a6 a7" order="1"/>
0027   <bond atomRefs2="a6 a8" order="1"/>
0028   <bond atomRefs2="a6 a9" order="1"/>
0029   <bond atomRefs2="a9 a10" order="1"/>
0030  </bondArray>
0031  <list>
0032   <propertyList>
0033    <property dictRef="cml:molwt" title="molecular weight">
0034     <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">62.0678</scalar>
0035    </property>
0036    <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
0037     <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">62.0367794</scalar>
0038    </property>
0039    <property dictRef="cml:mpt" title="melting point">
0040     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-13</scalar>
0041    </property>
0042    <property dictRef="cml:bpt" title="boiling point">
0043     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">197</scalar>
0044    </property>
0045   </propertyList>
0046  </list>
0047 </molecule>