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Add common solvent aliases to data.f90 #49

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Add common solvent aliases to data.f90 #49

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09b6f90
Add common solvent aliases to data.f90
TyBalduf Dec 12, 2024
b73ce1b
Fix missing quotations
TyBalduf Dec 12, 2024
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38 changes: 19 additions & 19 deletions src/cpcmx/data.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -81,27 +81,27 @@ function solvent_name(solvent)
solvent_name='2methylpyridine'
case('4methyl2pentanone')
solvent_name='4methyl2pentanone'
case('aceticacid')
case('aceticacid','ethanoicacid')
solvent_name='aceticacid'
case('acetonitrile')
case('acetonitrile','methylcyanide')
solvent_name='acetonitrile'
case('acetophenone')
solvent_name='acetophenone'
case('aniline')
solvent_name='aniline'
case('anisole')
case('anisole','methoxybenzene')
solvent_name='anisole'
case('benzene')
solvent_name='benzene'
case('benzonitrile')
case('benzonitrile','cyanobenzene')
solvent_name='benzonitrile'
case('benzylalcohol')
solvent_name='benzylalcohol'
case('bromobenzene')
solvent_name='bromobenzene'
case('bromoethane')
solvent_name='bromoethane'
case('bromoform')
case('bromoform','tribromomethane')
solvent_name='bromoform'
case('bromooctane')
solvent_name='bromooctane'
Expand All @@ -113,13 +113,13 @@ function solvent_name(solvent)
solvent_name='butylacetate'
case('butylbenzene')
solvent_name='butylbenzene'
case('carbondisulfide')
case('carbondisulfide','cs2')
solvent_name='carbondisulfide'
case('carbontet','carbontetrachlorid','ccl4')
case('carbontet','carbontetrachloride','ccl4','tetrachloromethane)
solvent_name='carbontet'
case('chlorobenzene')
solvent_name='chlorobenzene'
case('chloroform','chcl3')
case('chloroform','chcl3','trichloromethane','TCM')
solvent_name='chloroform'
case('chlorohexane')
solvent_name='chlorohexane'
Expand All @@ -139,17 +139,17 @@ function solvent_name(solvent)
solvent_name='dibutylether'
case('dichloroethane')
solvent_name='dichloroethane'
case('diethylether')
case('diethylether','ether')
solvent_name='diethylether'
case('diisopropylether')
solvent_name='diisopropylether'
case('dimethylacetamide')
solvent_name='dimethylacetamide'
case('dimethylformamide')
case('dimethylformamide','dmf')
solvent_name='dimethylformamide'
case('dimethylpyridine')
solvent_name='dimethylpyridine'
case('dimethylsulfoxide')
case('dimethylsulfoxide','dmso')
solvent_name='dimethylsulfoxide'
case('dodecane')
solvent_name='dodecane'
Expand Down Expand Up @@ -181,21 +181,21 @@ function solvent_name(solvent)
solvent_name='iodobenzene'
case('isobutanol')
solvent_name='isobutanol'
case('isooctane')
case('isooctane','2,2,4-trimethylpentane')
solvent_name='isooctane'
case('isopropanol')
solvent_name='isopropanol'
case('isopropylbenzene')
solvent_name='isopropylbenzene'
case('isopropyltoluene')
solvent_name='isopropyltoluene'
case('mcresol')
case('mcresol','3-methylphenol)
solvent_name='mcresol'
case('mesitylene')
case('mesitylene','1,3,5-trimethylbenzene)
solvent_name='mesitylene'
case('methoxyethanol')
solvent_name='methoxyethanol'
case('methylenechloride')
case('methylenechloride', 'dichloromethane', 'DCM', 'ch2cl2')
solvent_name='methylenechloride'
case('methylformamide')
solvent_name='methylformamide'
Expand All @@ -213,7 +213,7 @@ function solvent_name(solvent)
solvent_name='octane'
case('octanol')
solvent_name='octanol'
case('odichlorobenzene')
case('odichlorobenzene','odcb')
solvent_name='odichlorobenzene'
case('onitrotoluene')
solvent_name='onitrotoluene'
Expand All @@ -239,19 +239,19 @@ function solvent_name(solvent)
solvent_name='tbutylbenzene'
case('tetrachloroethene','c2cl4')
solvent_name='tetrachloroethene'
case('tetrahydrofuran')
case('tetrahydrofuran','THF')
solvent_name='tetrahydrofuran'
case('tetrahydrothiophenedioxide','sulfolan')
solvent_name='tetrahydrothiophenedioxide'
case('tetralin')
case('tetralin','1,2,3,4-tetrahydronaphthalene')
solvent_name='tetralin'
case('toluene')
solvent_name='toluene'
case('tributylphosphate')
solvent_name='tributylphosphate'
case('triethylamine')
solvent_name='triethylamine'
case('trimethylbenzene')
case('trimethylbenzene','1,2,3-trimethylbenzene')
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At the moment, 1,2,3-trimethylbenzene is just a guess. I know its not 1,3,5-trimethylbenzene because that is already defined. But I hadn't looked around enough yet to confirm that this isn't 1,2,4-trimethylbenzene.

solvent_name='trimethylbenzene'
case('undecane')
solvent_name='undecane'
Expand Down
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