data/molecules/propan-1-ol.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_propan-1-ol">
0003  <formula concise=" C 3 H 8 O 1 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3</basic>
0006  </identifier>
0007  <name convention="IUPAC">Propan-1-ol</name>
0008  <atomArray>
0009   <atom id="a1" elementType="H" x3="1.895884" y3="0.037921" z3="1.563801"/>
0010   <atom id="a2" elementType="C" x3="1.435537" y3="-0.008593" z3="0.568751"/>
0011   <atom id="a3" elementType="H" x3="1.835050" y3="0.830330" z3="-0.016688"/>
0012   <atom id="a4" elementType="H" x3="1.782305" y3="-0.934326" z3="0.090332"/>
0013   <atom id="a5" elementType="C" x3="-0.072277" y3="0.041955" z3="0.661681"/>
0014   <atom id="a6" elementType="H" x3="-0.444511" y3="-0.793136" z3="1.287636"/>
0015   <atom id="a7" elementType="H" x3="-0.392217" y3="0.966393" z3="1.182103"/>
0016   <atom id="a8" elementType="C" x3="-0.701414" y3="-0.022892" z3="-0.728343"/>
0017   <atom id="a9" elementType="H" x3="-0.355570" y3="0.822570" z3="-1.355983"/>
0018   <atom id="a10" elementType="H" x3="-0.409247" y3="-0.956946" z3="-1.248425"/>
0019   <atom id="a11" elementType="O" x3="-2.100603" y3="0.028960" z3="-0.567433"/>
0020   <atom id="a12" elementType="H" x3="-2.472938" y3="-0.012235" z3="-1.437433"/>
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 a8" order="1"/>
0030   <bond atomRefs2="a8 a9" order="1"/>
0031   <bond atomRefs2="a8 a10" order="1"/>
0032   <bond atomRefs2="a8 a11" order="1"/>
0033   <bond atomRefs2="a11 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">-131</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">97</scalar>
0048    </property>
0049   </propertyList>
0050  </list>
0051 </molecule>