data/molecules/propan-2-ol.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_propan-2-ol">
0003  <formula concise=" C 3 H 8 O 1 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/C3H8O/c1-3(2)4/h3-4H,1-2H3</basic>
0006  </identifier>
0007  <name convention="IUPAC">Propan-2-ol</name>
0008  <atomArray>
0009   <atom id="a1" elementType="H" x3="1.968904" y3="-0.028022" z3="1.059642"/>
0010   <atom id="a2" elementType="C" x3="1.370384" y3="-0.060751" z3="0.140144"/>
0011   <atom id="a3" elementType="H" x3="1.628613" y3="0.828390" z3="-0.450287"/>
0012   <atom id="a4" elementType="H" x3="1.684746" y3="-0.942964" z3="-0.431595"/>
0013   <atom id="a5" elementType="C" x3="-0.122380" y3="-0.124966" z3="0.444378"/>
0014   <atom id="a6" elementType="H" x3="-0.342327" y3="-1.042220" z3="1.044874"/>
0015   <atom id="a7" elementType="O" x3="-0.425535" y3="1.008964" z3="1.238514"/>
0016   <atom id="a8" elementType="H" x3="-1.365612" y3="1.013059" z3="1.358342"/>
0017   <atom id="a9" elementType="C" x3="-0.939836" y3="-0.153996" z3="-0.845989"/>
0018   <atom id="a10" elementType="H" x3="-0.777551" y3="0.747262" z3="-1.452004"/>
0019   <atom id="a11" elementType="H" x3="-0.662336" y3="-1.019266" z3="-1.460930"/>
0020   <atom id="a12" elementType="H" x3="-2.017071" y3="-0.225489" z3="-0.645088"/>
0021  </atomArray>
0022  <bondArray>
0023   <bond atomRefs2="a1 a2" order="1"/>
0024   <bond atomRefs2="a2 a3" order="1"/>
0025   <bond atomRefs2="a2 a4" order="1"/>
0026   <bond atomRefs2="a2 a5" order="1"/>
0027   <bond atomRefs2="a5 a6" order="1"/>
0028   <bond atomRefs2="a5 a7" order="1"/>
0029   <bond atomRefs2="a5 a9" order="1"/>
0030   <bond atomRefs2="a7 a8" order="1"/>
0031   <bond atomRefs2="a9 a10" order="1"/>
0032   <bond atomRefs2="a9 a11" order="1"/>
0033   <bond atomRefs2="a9 a12" order="1"/>
0034  </bondArray>
0035  <list>
0036   <propertyList>
0037    <property dictRef="cml:molwt" title="molecular weight">
0038     <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">60.0950</scalar>
0039    </property>
0040    <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
0041     <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">60.0575149</scalar>
0042    </property>
0043    <property dictRef="cml:mpt" title="melting point">
0044     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-89</scalar>
0045    </property>
0046    <property dictRef="cml:bpt" title="boiling point">
0047     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">82</scalar>
0048    </property>
0049   </propertyList>
0050  </list>
0051 </molecule>