Warning, /education/kalzium/data/molecules/2_2_2-trifluoroethanol.cml is written in an unsupported language. File is not indexed.
0001 <?xml version="1.0"?> 0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_2_2_2-trifluoroethanol"> 0003 <formula concise=" C 2 H 3 O 1 F 3 "/> 0004 <identifier version="InChI/1"> 0005 <basic>1/C2H3F3O/c3-2(4,5)1-6/h6H,1H2</basic> 0006 </identifier> 0007 <name convention="IUPAC">2,2,2-Trifluoroethanol</name> 0008 <atomArray> 0009 <atom id="a1" elementType="C" x3="-0.878015" y3="0.256868" z3="0.350970"/> 0010 <atom id="a2" elementType="C" x3="0.395732" y3="-0.397122" z3="-0.293557"/> 0011 <atom id="a3" elementType="F" x3="-1.973668" y3="-0.530468" z3="0.256637"/> 0012 <atom id="a4" elementType="F" x3="-0.754889" y3="0.522325" z3="1.667765"/> 0013 <atom id="a5" elementType="F" x3="-1.242532" y3="1.426143" z3="-0.214279"/> 0014 <atom id="a6" elementType="H" x3="0.609445" y3="-1.357927" z3="0.210917"/> 0015 <atom id="a7" elementType="O" x3="1.431936" y3="0.527464" z3="-0.112676"/> 0016 <atom id="a8" elementType="H" x3="0.203485" y3="-0.595370" z3="-1.364542"/> 0017 <atom id="a9" elementType="H" x3="2.208505" y3="0.148087" z3="-0.501236"/> 0018 </atomArray> 0019 <bondArray> 0020 <bond atomRefs2="a1 a2" order="1"/> 0021 <bond atomRefs2="a1 a3" order="1"/> 0022 <bond atomRefs2="a1 a4" order="1"/> 0023 <bond atomRefs2="a1 a5" order="1"/> 0024 <bond atomRefs2="a2 a6" order="1"/> 0025 <bond atomRefs2="a2 a7" order="1"/> 0026 <bond atomRefs2="a2 a8" order="1"/> 0027 <bond atomRefs2="a7 a9" order="1"/> 0028 </bondArray> 0029 <list> 0030 <propertyList> 0031 <property dictRef="cml:molwt" title="molecular weight"> 0032 <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">100.0398</scalar> 0033 </property> 0034 <property dictRef="chemwt:exact_molwt" title="exact molecular weight"> 0035 <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">100.0135994</scalar> 0036 </property> 0037 <property dictRef="cml:mpt" title="melting point"> 0038 <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">-45</scalar> 0039 </property> 0040 <property dictRef="cml:bpt" title="boiling point"> 0041 <scalar dataType="xsd:decimal" errorValue="2.0" dictRef="cml:bpt" units="unit:celsius">76</scalar> 0042 </property> 0043 </propertyList> 0044 </list> 0045 </molecule>