acetic acid update (#1199)

* acetic acid update * update * update
equinor · Dec 5, 2024 · a485bd8 · a485bd8
1 parent 9aace7e
commit a485bd8
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Showing 10 changed files with 125 additions and 125 deletions.
diff --git a/src/main/resources/data/INTER.csv b/src/main/resources/data/INTER.csv
@@ -1230,17 +1230,17 @@
 8233,"ethane","neon","Classic",0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",0.500000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.060000000,0.000000000,0.060000000,0.060000000,0.060000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8234,"methanol","neon","HV",0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.395000000,308.000000000,364.000000000,0,0.000000000,0.000000000,0.000000000,"WS",0.500000000,0.395000000,1610.000000000,255.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.500000000,0.000000000,0.500000000,0.500000000,0.500000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8235,"n-pentane","neon","Classic",0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",0.500000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.080000000,0.000000000,0.080000000,0.080000000,0.080000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
-8236,"water","AceticAcid","HV",-0.148100000,0.000000000,0,0.000000000,0.000000000,0.000000000,-2.349000000,-121.680000000,-287.280000000,0,0.000000000,0.000000000,0.000000000,"HV",0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.288000000,0.950000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
-8237,"CO2","AceticAcid","HV",0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,-0.013300000,4368.690000000,-2346.430000000,0,0.000000000,0.000000000,0.000000000,"HV",0.000000000,0.300000000,0.000000000,0.000000000,0.000000000,-5.277000000,4.042000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
-8238,"methane","AceticAcid","HV",0.112898000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,3161.400000000,-921.760000000,0,0.000000000,0.000000000,0.000000000,"HV",0.000000000,0.300000000,0.000000000,0.000000000,0.000000000,-2.193800000,1.218100000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
+8236,"water","acetic acid","HV",-0.148100000,0.000000000,0,0.000000000,0.000000000,0.000000000,-2.349000000,-121.680000000,-287.280000000,0,0.000000000,0.000000000,0.000000000,"HV",0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.288000000,0.950000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
+8237,"CO2","acetic acid","HV",0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,-0.013300000,4368.690000000,-2346.430000000,0,0.000000000,0.000000000,0.000000000,"HV",0.000000000,0.300000000,0.000000000,0.000000000,0.000000000,-5.277000000,4.042000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
+8238,"methane","acetic acid","HV",0.112898000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,3161.400000000,-921.760000000,0,0.000000000,0.000000000,0.000000000,"HV",0.000000000,0.300000000,0.000000000,0.000000000,0.000000000,-2.193800000,1.218100000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8239,"CO2","Ac-","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8240,"Ac-","water","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
-8241,"AceticAcid","HCO3-","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
-8242,"AceticAcid","Ac-","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
+8241,"acetic acid","HCO3-","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
+8242,"acetic acid","Ac-","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8243,"MDEA","Ac-","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8244,"HCO3-","Ac-","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
-8245,"AceticAcid","MDEA+","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
-8246,"AceticAcid","MDEA","HV",0.200000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,600.000000000,300.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
+8245,"acetic acid","MDEA+","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
+8246,"acetic acid","MDEA","HV",0.200000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,600.000000000,300.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8247,"Ac-","MDEA+","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",1.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,1.000000000,0.000000000,1.000000000,1.000000000,1.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8248,"Piperazine-n","water-n","HV",0.200000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.364980000,2622.533000000,-1705.020800000,0,0.000000000,0.000000000,0.000000000,"Classic",0.500000000,0.000000000,0.000000000,0.000000000,0.000000000,-2.704900000,0.715600000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8249,"CO2","Piperazine","Classic",-1.031953999,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
@@ -1287,8 +1287,8 @@
 8290,"MDEA","water","HV",0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.210000000,-1461.000000000,1201.000000000,0,0.000000000,0.000000000,0.000000000,"WS",0.000000000,0.386000000,-401.570000000,803.410000000,0.000000000,5.890000000,-7.240000000,0.000000000,0.000000000,-0.250000000,0.000000000,-0.250000000,-0.250000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8291,"OH-","CO3--","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8292,"HCO3-","CO3--","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
-8293,"AceticAcid","CO3--","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
-8294,"AceticAcid","OH-","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
+8293,"acetic acid","CO3--","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
+8294,"acetic acid","OH-","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8295,"Ac-","CO3--","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",0.000000000,0.386000000,-401.570000000,803.410000000,0.000000000,5.093855611,-6.006005569,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
 8296,"Ac-","OH-","Classic",1.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000,0.000000000,"Classic",0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0.000000000,0,0.000000000,0.000000000
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diff --git a/src/main/resources/data/STOCCOEFDATA.csv b/src/main/resources/data/STOCCOEFDATA.csv
@@ -43,14 +43,14 @@
 110,13,"Piperazineprot3","water",-1
 111,13,"Piperazineprot3","-OOCPZCOO-",1
 112,13,"Piperazineprot3","H3O+",1
-113,14,"Acetate","AceticAcid",-1
+113,14,"Acetate","acetic acid",-1
 114,14,"Acetate","water",1
 115,14,"Acetate","Ac-",1
 116,14,"Acetate","OH-",-1
 117,16,"MDEACO2S","HCO3-",1
 118,16,"MDEACO2S","MDEA+",1
 119,16,"MDEAAcidS","CO2",0
-120,16,"MDEAAcidS","AceticAcid",-1
+120,16,"MDEAAcidS","acetic acid",-1
 121,15,"MDEACO2S","CO2",-1
 122,16,"MDEAAcidS","MDEA",-1
 123,16,"MDEAAcidS","water",0
@@ -63,7 +63,7 @@
 130,18,"MDEACO2Acetate","water",-1
 131,18,"MDEACO2Acetate","Ac-",0
 132,19,"MDEAAcid","MDEA",-1
-133,19,"MDEAAcid","AceticAcid",-1
+133,19,"MDEAAcid","acetic acid",-1
 134,19,"MDEAAcid","Ac-",1
 135,19,"MDEAAcid","MDEA+",1
 136,20,"MDEAAcidCH4","MDEA",-1
@@ -72,9 +72,9 @@
 139,20,"MDEAAcidCH4","CO2",0
 140,20,"MDEAAcidCH4","Ac-",1
 141,20,"MDEAAcidCH4","MDEA+",1
-142,20,"MDEAAcidCH4","AceticAcid",-1
+142,20,"MDEAAcidCH4","acetic acid",-1
 143,20,"MDEAAcidCH4","Methane",0
-144,21,"MDEACO2CH4","AceticAcid",0
+144,21,"MDEACO2CH4","acetic acid",0
 145,21,"MDEACO2CH4","water",-1
 146,21,"MDEACO2CH4","CO2",-1
 147,21,"MDEACO2CH4","Ac-",0

diff --git a/src/main/resources/data/UNIFACcomp.csv b/src/main/resources/data/UNIFACcomp.csv
@@ -55,7 +55,7 @@
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@@ -55,7 +55,7 @@
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