data/molecules/but-2-yne-1_4-diol.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_but-2-yne-1_4-diol">
0003  <formula concise=" C 4 H 6 O 2 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2</basic>
0006  </identifier>
0007  <name convention="IUPAC">But-2-yne-1,4-diol</name>
0008  <atomArray>
0009   <atom id="a1" elementType="C" x3="0.589445" y3="0.190529" z3="-0.096238"/>
0010   <atom id="a2" elementType="C" x3="-0.596968" y3="0.179628" z3="0.019026"/>
0011   <atom id="a3" elementType="C" x3="2.031063" y3="0.207955" z3="-0.249785"/>
0012   <atom id="a4" elementType="C" x3="-2.038871" y3="0.177436" z3="0.170368"/>
0013   <atom id="a5" elementType="O" x3="2.726047" y3="0.134014" z3="0.966967"/>
0014   <atom id="a6" elementType="O" x3="-2.651705" y3="-0.989054" z3="-0.312443"/>
0015   <atom id="a7" elementType="H" x3="2.369398" y3="1.166366" z3="-0.682924"/>
0016   <atom id="a8" elementType="H" x3="2.335704" y3="-0.612113" z3="-0.930555"/>
0017   <atom id="a9" elementType="H" x3="-2.460623" y3="1.079108" z3="-0.317346"/>
0018   <atom id="a10" elementType="H" x3="-2.319579" y3="0.193834" z3="1.238834"/>
0019   <atom id="a11" elementType="H" x3="2.432876" y3="-0.645774" z3="1.421168"/>
0020   <atom id="a12" elementType="H" x3="-2.416787" y3="-1.081927" z3="-1.227072"/>
0021  </atomArray>
0022  <bondArray>
0023   <bond atomRefs2="a1 a2" order="3"/>
0024   <bond atomRefs2="a1 a3" order="1"/>
0025   <bond atomRefs2="a2 a4" order="1"/>
0026   <bond atomRefs2="a3 a5" order="1"/>
0027   <bond atomRefs2="a4 a6" order="1"/>
0028   <bond atomRefs2="a3 a7" order="1"/>
0029   <bond atomRefs2="a3 a8" order="1"/>
0030   <bond atomRefs2="a4 a9" order="1"/>
0031   <bond atomRefs2="a4 a10" order="1"/>
0032   <bond atomRefs2="a5 a11" order="1"/>
0033   <bond atomRefs2="a6 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">86.0892</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">86.0367794</scalar>
0042    </property>
0043    <property dictRef="cml:mpt" title="melting point">
0044     <scalar dataType="xsd:decimal" errorValue="2.0" dictRef="cml:mpt" units="unit:celsius">56</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">238</scalar>
0048    </property>
0049   </propertyList>
0050  </list>
0051 </molecule>