<?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_propan-1-ol">
 <formula concise=" C 3 H 8 O 1 "/>
 <identifier version="InChI/1">
  <basic>1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3</basic>
 </identifier>
 <name convention="IUPAC">Propan-1-ol</name>
 <atomArray>
  <atom id="a1" elementType="H" x3="1.895884" y3="0.037921" z3="1.563801"/>
  <atom id="a2" elementType="C" x3="1.435537" y3="-0.008593" z3="0.568751"/>
  <atom id="a3" elementType="H" x3="1.835050" y3="0.830330" z3="-0.016688"/>
  <atom id="a4" elementType="H" x3="1.782305" y3="-0.934326" z3="0.090332"/>
  <atom id="a5" elementType="C" x3="-0.072277" y3="0.041955" z3="0.661681"/>
  <atom id="a6" elementType="H" x3="-0.444511" y3="-0.793136" z3="1.287636"/>
  <atom id="a7" elementType="H" x3="-0.392217" y3="0.966393" z3="1.182103"/>
  <atom id="a8" elementType="C" x3="-0.701414" y3="-0.022892" z3="-0.728343"/>
  <atom id="a9" elementType="H" x3="-0.355570" y3="0.822570" z3="-1.355983"/>
  <atom id="a10" elementType="H" x3="-0.409247" y3="-0.956946" z3="-1.248425"/>
  <atom id="a11" elementType="O" x3="-2.100603" y3="0.028960" z3="-0.567433"/>
  <atom id="a12" elementType="H" x3="-2.472938" y3="-0.012235" z3="-1.437433"/>
 </atomArray>
 <bondArray>
  <bond atomRefs2="a1 a2" order="1"/>
  <bond atomRefs2="a2 a3" order="1"/>
  <bond atomRefs2="a2 a4" order="1"/>
  <bond atomRefs2="a2 a5" order="1"/>
  <bond atomRefs2="a5 a6" order="1"/>
  <bond atomRefs2="a5 a7" order="1"/>
  <bond atomRefs2="a5 a8" order="1"/>
  <bond atomRefs2="a8 a9" order="1"/>
  <bond atomRefs2="a8 a10" order="1"/>
  <bond atomRefs2="a8 a11" order="1"/>
  <bond atomRefs2="a11 a12" order="1"/>
 </bondArray>
 <list>
  <propertyList>
   <property dictRef="cml:molwt" title="molecular weight">
    <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">60.0950</scalar>
   </property>
   <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
    <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">60.0575149</scalar>
   </property>
   <property dictRef="cml:mpt" title="melting point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-131</scalar>
   </property>
   <property dictRef="cml:bpt" title="boiling point">
    <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:bpt" units="unit:celsius">97</scalar>
   </property>
  </propertyList>
 </list>
</molecule>
