Merge pull request #81 from ypaul21/QCPR

QCPR and EPPR78

database/LatticeFluid/SanchezLacombe/SanchezLacombe_like.csv

@@ -1,17 +1,17 @@
 Clapeyron Database File
 SanchezLacombe Like Parameters
 species,epsilon,vol,segment
-carbon dioxide,2276.66,3.638,8.564
-ethane,2444.62,7.865,6.653
-ethylene,2273.34,7.238,6.518
-Xenon,2943.30,11.854,3.644
-Biphenyl,5280.12,14.985,11.708
-Naphthalene,5509.75,12.407,9.600 
-"2,3-Dimethylnaphthalene",5604.69,13.069,11.245
-"2,6-Dimethylnaphthalene",5540.04,13.069,11.244
-Fluorene,5866.55,10.676,11.821
-Phenanthrene,6354.58,13.804,11.378
-Anthracene,6372.58,13.804,11.378
-Pyrene,6732.91,14.733,11.980
-n-Octacosane,5295.78,17.360,22.989
-Benzoic Acid,4920.81,6.196,15.431
+carbon dioxide,2276.66,3.638e-6,8.564
+ethane,2444.62,7.865e-6,6.653
+ethylene,2273.34,7.238e-6,6.518
+Xenon,2943.30,11.854e-6,3.644
+Biphenyl,5280.12,14.985e-6,11.708
+Naphthalene,5509.75,12.407e-6,9.600 
+"2,3-Dimethylnaphthalene",5604.69,13.069e-6,11.245
+"2,6-Dimethylnaphthalene",5540.04,13.069e-6,11.244
+Fluorene,5866.55,10.676e-6,11.821
+Phenanthrene,6354.58,13.804e-6,11.378
+Anthracene,6372.58,13.804e-6,11.378
+Pyrene,6732.91,14.733e-6,11.980
+n-Octacosane,5295.78,17.360e-6,22.989
+Benzoic Acid,4920.81,6.196e-6,15.431

database/cubic/EPPR78/EPPR78_groups.csv

@@ -0,0 +1,31 @@
+Clapeyron Database File,
+EPPR78 Groups,
+species,groups
+ethane,"[""CH3"" => 2]"
+propane,"[""CH3"" => 2, ""CH2"" => 1]"
+butane,"[""CH3"" => 2, ""CH2"" => 2]"
+isobutane,"[""CH3"" => 3, ""CH"" => 1]"
+pentane,"[""CH3"" => 2, ""CH2"" => 3]"
+hexane,"[""CH3"" => 2, ""CH2"" => 4]"
+heptane,"[""CH3"" => 2, ""CH2"" => 5]"
+octane,"[""CH3"" => 2, ""CH2"" => 6]"
+nonane,"[""CH3"" => 2, ""CH2"" => 7]"
+decane,"[""CH3"" => 2, ""CH2"" => 8]"
+undecane,"[""CH3"" => 2, ""CH2"" => 9]"
+pentadecane,"[""CH3"" => 2, ""CH2"" => 13]"
+eicosane,"[""CH3"" => 2, ""CH2"" => 18]"
+pentacosane,"[""CH3"" => 2, ""CH2"" => 23]"
+triacontane,"[""CH3"" => 2, ""CH2"" => 28]"
+methane,"[""CH4""=>1]"
+carbon dioxide,"[""CO2""=>1]"
+water,"[""H2O""=>1]"
+hydrogen,"[""H2""=>1]"
+helium,"[""He""=>1]"
+argon,"[""Ar""=>1]"
+oxygen,"[""O2""=>1]"
+nitrogen,"[""N2""=>1]"
+carbon monoxide,"[""CO""=>1]"
+sulfur dioxide,"[""SO2""=>1]"
+hydrogen sulfide,"[""H2S""=>1]"
+benzene,"[""CH aro""=>6]"
+isooctane,"[""CH3""=>5,""CH2""=>1,""CH""=>1,""C""=>1]"