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CML 1.0 Reference
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ZVON
Example 9
Graphical representations
Chimeral - spectra
UV/VIS SPECTRUM
MASS SPECTRUM
INFRARED SPECTRUM
Source code
Approximate 3D graphical representations
(This is just an illustrative and approximate 3D-like view of the molecule)
SVG version
Chimeral - spectra
SVG version
SVG version
SVG version
Source code
<
document
>
<
cml
title
="tetrahydrofuran"
id
="cml_tetrahydrofuran_karne">
<
molecule
title
="tetrahydrofuran"
id
="mol_tetrahydrofuran_karne">
<
formula
>C4 H8 O</
formula
>
<
string
title
="CAS">109-99-9</
string
>
<
float
title
="molecular weight">72.1066</
float
>
<
string
title
="ACX">I1001473</
string
>
<
string
title
="DOT">UN 2056</
string
>
<
string
title
="RTECS">LU5950000</
string
>
<
float
title
="melting point"
units
="degC">-108.3</
float
>
<
float
title
="boiling point"
units
="degC">65</
float
>
<
float
title
="specific gravity">0.886</
float
>
<
float
title
="water solubility"
convention
="g/100 mL at 23 degC">30</
float
>
<
string
title
="comments">Colorless liquid with an ether-like odor detectable at 2 to 50 ppm. HYGROSCOPIC</
string
>
<
list
title
="alternate names">
<
string
title
="name">THF</
string
>
<
string
title
="name">1,4-Epoxybutane</
string
>
<
string
title
="name">Butylene oxide</
string
>
<
string
title
="name">Cyclotetramethylene</
string
>
<
string
title
="name">tetramethylene oxide</
string
>
<
string
title
="name">oxacyclopentane</
string
>
<
string
title
="name">Cyclotetramethylene oxide</
string
>
<
string
title
="name">Furanidine</
string
>
<
string
title
="name">Hydrofuran</
string
>
<
string
title
="name">oxolane</
string
>
</
list
>
<
atomArray
>
<
atom
id
="tetrahydrofuran_karne_a_1">
<
float
builtin
="x3"
units
="A">0.0300</
float
>
<
float
builtin
="y3"
units
="A">-1.1700</
float
>
<
float
builtin
="z3"
units
="A">0.0000</
float
>
<
string
builtin
="elementType">O</
string
>
</
atom
>
<
atom
id
="tetrahydrofuran_karne_a_2">
<
float
builtin
="x3"
units
="A">-1.2200</
float
>
<
float
builtin
="y3"
units
="A">-0.2900</
float
>
<
float
builtin
="z3"
units
="A">0.0000</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
<
atom
id
="tetrahydrofuran_karne_a_3">
<
float
builtin
="x3"
units
="A">1.2400</
float
>
<
float
builtin
="y3"
units
="A">-0.2800</
float
>
<
float
builtin
="z3"
units
="A">0.0000</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
<
atom
id
="tetrahydrofuran_karne_a_4">
<
float
builtin
="x3"
units
="A">-0.7700</
float
>
<
float
builtin
="y3"
units
="A">1.1600</
float
>
<
float
builtin
="z3"
units
="A">0.0000</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
<
atom
id
="tetrahydrofuran_karne_a_5">
<
float
builtin
="x3"
units
="A">0.7700</
float
>
<
float
builtin
="y3"
units
="A">1.1600</
float
>
<
float
builtin
="z3"
units
="A">0.0000</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
</
atomArray
>
<
bondArray
>
<
bond
id
="tetrahydrofuran_karne_b_1">
<
string
builtin
="atomRef">tetrahydrofuran_karne_a_2</
string
>
<
string
builtin
="atomRef">tetrahydrofuran_karne_a_1</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="tetrahydrofuran_karne_b_2">
<
string
builtin
="atomRef">tetrahydrofuran_karne_a_3</
string
>
<
string
builtin
="atomRef">tetrahydrofuran_karne_a_1</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="tetrahydrofuran_karne_b_3">
<
string
builtin
="atomRef">tetrahydrofuran_karne_a_4</
string
>
<
string
builtin
="atomRef">tetrahydrofuran_karne_a_2</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="tetrahydrofuran_karne_b_4">
<
string
builtin
="atomRef">tetrahydrofuran_karne_a_5</
string
>
<
string
builtin
="atomRef">tetrahydrofuran_karne_a_3</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="tetrahydrofuran_karne_b_5">
<
string
builtin
="atomRef">tetrahydrofuran_karne_a_4</
string
>
<
string
builtin
="atomRef">tetrahydrofuran_karne_a_5</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
</
bondArray
>
</
molecule
>
<
chimeral:spectrum
title
="Furan, tetrahydro-"
id
="spect_furantetrahydro-_uvvis_1"
convention
="JCAMP-DX= 4.24" xmlns:chimeral="
http://www.ch.ic.ac.uk/chimeral/
" >
<
string
title
="datatype">UV/VIS SPECTRUM</
string
>
<
string
title
="origin">INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS</
string
>
<
string
title
="owner">INEP CP RAS, NIST OSRD</
string
>
<
string
title
="xunits">Wavelength (nm)</
string
>
<
string
title
="yunits">Logarithm epsilon</
string
>
<
float
title
="firstx"
convention
="Wavelength (nm)">199.1212</
float
>
<
float
title
="lastx"
convention
="Wavelength (nm)">161.9523</
float
>
<
float
title
="xfactor">1.000000</
float
>
<
float
title
="yfactor">1.000000</
float
>
<
float
title
="npoints">1129</
float
>
<
list
title
="xypairs"
convention
="(XY..XY)">
<
coordinate2
id
="furantetrahydro-_uvvis_c_1">199.1212, 2.101893</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_2">199.1212, 2.101893</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_3">199.1164, 2.103183</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_4">199.1164, 2.103183</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_5">199.1107, 2.104424</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_6">199.1107, 2.104424</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_7">199.1030, 2.105568</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_8">199.0977, 2.023428</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_9">199.0964, 2.029936</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_10">199.0898, 2.062438</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_11">199.0895, 2.063674</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_12">199.0893, 2.064814</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_13">199.0891, 2.065905</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_14">199.0858, 2.082156</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_15">199.0855, 2.083448</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_16">199.0853, 2.084692</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_17">199.0851, 2.085839</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_18">199.0680, 2.170344</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_19">199.0665, 2.177494</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_20">198.8244, 2.120816</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_21">198.8009, 2.128324</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_22">198.7893, 2.121665</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_23">198.6686, 2.179248</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_24">198.6686, 2.179248</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_25">198.6383, 2.178582</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_26">198.6079, 2.177917</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_27">198.5775, 2.177252</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_28">198.5775, 2.177252</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_29">198.5734, 2.175508</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_30">198.5682, 2.173716</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_31">198.5612, 2.171826</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_32">198.5612, 2.171826</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_33">198.5086, 2.172450</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_34">198.3795, 2.166318</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_35">198.2234, 2.229950</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_36">198.0650, 2.191451</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_37">198.0160, 2.183256</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_38">197.9815, 2.182372</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_39">197.9798, 2.190814</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_40">197.9307, 2.347641</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_41">197.7450, 2.284857</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_42">197.6996, 2.251575</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_43">197.6814, 2.256116</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_44">197.6768, 2.279518</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_45">197.6721, 2.302919</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_46">197.5620, 2.373074</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_47">197.5489, 2.379569</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_48">197.5115, 2.373049</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_49">197.5115, 2.373049</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_50">197.4962, 2.378892</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_51">197.4584, 2.380174</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_52">197.4496, 2.374744</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_53">197.4416, 2.378215</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_54">197.4416, 2.378215</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_55">197.3958, 2.490011</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_56">197.2085, 2.419046</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_57">197.1864, 2.406907</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_58">197.1478, 2.406888</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_59">196.9264, 2.457267</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_60">196.8891, 2.457248</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_61">196.8776, 2.465686</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_62">196.8642, 2.474074</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_63">196.6951, 2.581448</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_64">196.6504, 2.583030</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_65">196.6483, 2.593864</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_66">196.6300, 2.577386</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_67">196.3837, 2.507483</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_68">196.3827, 2.512683</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_69">196.3715, 2.519981</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_70">196.2983, 2.573967</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_71">196.2669, 2.559432</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_72">196.2646, 2.572216</
coordinate2
>
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coordinate2
id
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coordinate2
>
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coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
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coordinate2
id
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coordinate2
>
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coordinate2
id
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coordinate2
>
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coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_80">196.1549, 2.550755</
coordinate2
>
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coordinate2
id
="furantetrahydro-_uvvis_c_81">196.0903, 2.550457</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_82">196.0689, 2.550446</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_83">196.0579, 2.542423</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_84">196.0466, 2.550435</
coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_86">196.0233, 2.545655</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_87">196.0228, 2.548039</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_88">196.0224, 2.550422</
coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_91">196.0125, 2.551059</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_92">196.0011, 2.549914</
coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_94">195.9877, 2.553872</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_95">195.9515, 2.564688</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_96">195.9144, 2.575504</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_97">195.8027, 2.584942</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_98">195.7443, 2.582753</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_99">195.6989, 2.579078</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_100">195.6894, 2.578198</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_101">195.6780, 2.577270</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_102">195.6656, 2.576244</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_103">195.6272, 2.578175</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_104">195.6173, 2.579036</
coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_106">195.6095, 2.582499</
coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_117">195.1888, 2.598536</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_118">195.1888, 2.598536</
coordinate2
>
<
coordinate2
id
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coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_120">195.1681, 2.596792</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_121">195.1576, 2.607613</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_122">195.1264, 2.616642</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_123">195.0952, 2.625575</
coordinate2
>
<
coordinate2
id
="furantetrahydro-_uvvis_c_124">195.0952, 2.625575</
coordinate2
>
<
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