Reactive Systems

database/SAFT/SAFTgammaMie/SAFTgammaMie_groups.csv

@@ -51,4 +51,4 @@ iodide,"[""I-""=>1]"
 hydroxide,"[""OH-""=>1]"
 acetate,"[""CH3""=>1,""COO-""=>1]"
 acetic acid,"[""CH3""=>1,""COOH""=>1]"
-bicarbonate,"[""HCO3-""=>1]" 
+bicarbonate,"[""HCO3-""=>1]"

database/ideal/JobackIdeal.csv

@@ -45,4 +45,4 @@ O=CH- (aldehyde)~|~CH=O,0.0379,0.0030,82.0,72.24,36.90,-162.03,-143.48,3.09E+1,-
 -S- (ring),0.0019,0.0051,38.0,52.10,79.93,39.10,27.76,1.67E+1,4.81E-3,2.77E-5,-2.11E-8,1.557,5.984,0.0,0.0,
 C≡CH~|~CH#C,0.0047,0.0008,83.0,36.58,53.14,194.81,187.53,32.37,-0.007,0.00010267,-6.641e-08,6.473,4.457,0.0,0.0,
 OCH3,0.0309,0.0003,83.0,46.0,17.13,-208.67,-148.96,45.0,-0.07128,0.000264,-1.515e-07,2.096,4.783,670.38,-2.105,
-OCH2,0.0357,0.0015,74.0,45.3, 33.5,-152.86,-96.58,24.591,0.0318,5.66e-05,-4.29e-08,3.778,4.636,216.25,-0.585,
+OCH2,0.0357,0.0015,74.0,45.3, 33.5,-152.86,-96.58,24.591,0.0318,5.66e-05,-4.29e-08,3.778,4.636,216.25,-0.585,

database/properties/formation.csv

@@ -0,0 +1,7 @@
+Clapeyron Database File,,
+Enthalpies and Entropies of formation Single Params,,
+species,Hf,Sf
+ethanol,-234.7e3,283.0
+water,-241.83e3,188.84
+acetic acid,-438.1e3,282.84
+ethyl acetate,-445.0e3,363.0

database/properties/formation_aqueous.csv

@@ -0,0 +1,13 @@
+Clapeyron Database File,,
+Enthalpies and Gibbs free energy of formation in aqueous system Single Params,,
+species,Hf,Gf
+hydroxide,-229.994e3,-157.244e3
+hydronium,-157.244e3,-237.129e3
+water,-157.244e3,-237.129e3
+acetate,-486.01e3,-369.31e3
+acetic acid,-485.76e3,-396.46e3
+sodium,-240.12e3,-261.905e3
+chloride,-167.159e3,-131.228e3
+carbon dioxide,-413.8e3,-385.98e3
+carbonate,-677.14e3,-527.81e3
+bicarbonate,-691.99e3,-586.77e3

database/properties/molarmass_groups.csv

@@ -86,6 +86,9 @@ N2,28.014
 SF6,146.055
 cO,16.00
 OH (primary),17.008
+OH-,17.008
+H3O+,19.02
+HCO3-,61.01684
 Na+,22.989
 Cl-,35.453
 K+,39.098

docs/src/properties/bulk.md

@@ -108,4 +108,4 @@ Clapeyron.x0_psat
 Clapeyron.x0_saturation_temperature
 Clapeyron.antoine_coef
 Clapeyron.x0_crit_pure
-```
+```