Added chemical formulas for nearly all fluids; can be retrieved with get_fluid_param_string(self.name, "formula"); closes #564

2026-04-01 03:00:13 -04:00 · 2015-04-10 20:11:03 -06:00
parent 9afd436192
commit e4b451276f
103 changed files with 188 additions and 47 deletions
--- a/dev/fluids/1-Butene.json
+++ b/dev/fluids/1-Butene.json
@@ -378,6 +378,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{4}H_{8}", 
  "NAME": "1-Butene", 
  "REFPROP_NAME": "1BUTENE", 
  "STATES": {
--- a/dev/fluids/Acetone.json
+++ b/dev/fluids/Acetone.json
@@ -399,6 +399,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{3}H_{6}O_{1}", 
  "NAME": "Acetone", 
  "REFPROP_NAME": "ACETONE", 
  "STATES": {
--- a/dev/fluids/Ammonia.json
+++ b/dev/fluids/Ammonia.json
@@ -420,6 +420,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "H_{3}N_{1}", 
  "NAME": "Ammonia", 
  "REFPROP_NAME": "AMMONIA", 
  "STATES": {
--- a/dev/fluids/Argon.json
+++ b/dev/fluids/Argon.json
@@ -1,7 +1,7 @@
 {
  "ALIASES": [
    "argon", 
-    "ARGON",
+    "ARGON", 
    "R740"
  ], 
  "ANCILLARIES": {
@@ -553,6 +553,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "Ar_{1}", 
  "NAME": "Argon", 
  "REFPROP_NAME": "ARGON", 
  "STATES": {
--- a/dev/fluids/Benzene.json
+++ b/dev/fluids/Benzene.json
@@ -440,6 +440,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{6}H_{6}", 
  "NAME": "Benzene", 
  "REFPROP_NAME": "BENZENE", 
  "STATES": {
--- a/dev/fluids/CarbonDioxide.json
+++ b/dev/fluids/CarbonDioxide.json
@@ -591,6 +591,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}O_{2}", 
  "NAME": "CarbonDioxide", 
  "REFPROP_NAME": "CO2", 
  "STATES": {
--- a/dev/fluids/CarbonMonoxide.json
+++ b/dev/fluids/CarbonMonoxide.json
@@ -413,6 +413,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}O_{1}", 
  "NAME": "CarbonMonoxide", 
  "REFPROP_NAME": "CO", 
  "STATES": {
--- a/dev/fluids/CarbonylSulfide.json
+++ b/dev/fluids/CarbonylSulfide.json
@@ -376,6 +376,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}O_{1}S_{1}", 
  "NAME": "CarbonylSulfide", 
  "REFPROP_NAME": "COS", 
  "STATES": {
--- a/dev/fluids/CycloHexane.json
+++ b/dev/fluids/CycloHexane.json
@@ -491,6 +491,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{6}H_{12}", 
  "NAME": "CycloHexane", 
  "REFPROP_NAME": "CYCLOHEX", 
  "STATES": {
--- a/dev/fluids/CycloPropane.json
+++ b/dev/fluids/CycloPropane.json
@@ -428,6 +428,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{3}H_{6}", 
  "NAME": "CycloPropane", 
  "REFPROP_NAME": "CYCLOPRO", 
  "STATES": {
--- a/dev/fluids/Cyclopentane.json
+++ b/dev/fluids/Cyclopentane.json
@@ -434,6 +434,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{5}H_{10}", 
  "NAME": "Cyclopentane", 
  "REFPROP_NAME": "CYCLOPEN", 
  "STATES": {
--- a/dev/fluids/D4.json
+++ b/dev/fluids/D4.json
@@ -407,6 +407,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{8}H_{24}O_{4}Si_{4}", 
  "NAME": "D4", 
  "REFPROP_NAME": "D4", 
  "STATES": {
--- a/dev/fluids/D5.json
+++ b/dev/fluids/D5.json
@@ -388,6 +388,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{10}H_{30}O_{5}Si_{5}", 
  "NAME": "D5", 
  "REFPROP_NAME": "D5", 
  "STATES": {
--- a/dev/fluids/D6.json
+++ b/dev/fluids/D6.json
@@ -398,6 +398,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{12}H_{36}O_{6}Si_{6}", 
  "NAME": "D6", 
  "REFPROP_NAME": "D6", 
  "STATES": {
--- a/dev/fluids/Deuterium.json
+++ b/dev/fluids/Deuterium.json
@@ -486,6 +486,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "H_{2}", 
  "NAME": "Deuterium", 
  "REFPROP_NAME": "D2", 
  "STATES": {
--- a/dev/fluids/DimethylCarbonate.json
+++ b/dev/fluids/DimethylCarbonate.json
@@ -455,6 +455,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{3}H_{6}O_{3}", 
  "NAME": "DimethylCarbonate", 
  "REFPROP_NAME": "DMC", 
  "STATES": {
--- a/dev/fluids/DimethylEther.json
+++ b/dev/fluids/DimethylEther.json
@@ -436,6 +436,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}H_{6}O_{1}", 
  "NAME": "DimethylEther", 
  "REFPROP_NAME": "DME", 
  "STATES": {
--- a/dev/fluids/Ethane.json
+++ b/dev/fluids/Ethane.json
@@ -1,7 +1,7 @@
 {
  "ALIASES": [
    "ethane", 
-    "ETHANE",
+    "ETHANE", 
    "R170"
  ], 
  "ANCILLARIES": {
@@ -566,6 +566,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}H_{6}", 
  "NAME": "Ethane", 
  "REFPROP_NAME": "ETHANE", 
  "STATES": {
--- a/dev/fluids/Ethanol.json
+++ b/dev/fluids/Ethanol.json
@@ -514,6 +514,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}H_{6}O_{1}", 
  "NAME": "Ethanol", 
  "REFPROP_NAME": "ETHANOL", 
  "STATES": {
--- a/dev/fluids/EthylBenzene.json
+++ b/dev/fluids/EthylBenzene.json
@@ -428,6 +428,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{8}H_{10}", 
  "NAME": "EthylBenzene", 
  "REFPROP_NAME": "EBENZENE", 
  "STATES": {
--- a/dev/fluids/Ethylene.json
+++ b/dev/fluids/Ethylene.json
@@ -1,7 +1,7 @@
 {
  "ALIASES": [
    "ethylene", 
-    "ETHYLENE",
+    "ETHYLENE", 
    "R1150"
  ], 
  "ANCILLARIES": {
@@ -557,6 +557,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}H_{4}", 
  "NAME": "Ethylene", 
  "REFPROP_NAME": "ETHYLENE", 
  "STATES": {
--- a/dev/fluids/Fluorine.json
+++ b/dev/fluids/Fluorine.json
@@ -525,6 +525,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "F_{2}", 
  "NAME": "Fluorine", 
  "REFPROP_NAME": "FLUORINE", 
  "STATES": {
--- a/dev/fluids/HFE143m.json
+++ b/dev/fluids/HFE143m.json
@@ -408,6 +408,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}F_{3}H_{3}O_{1}", 
  "NAME": "HFE143m", 
  "REFPROP_NAME": "RE143A", 
  "STATES": {
--- a/dev/fluids/Helium.json
+++ b/dev/fluids/Helium.json
@@ -2,7 +2,7 @@
  "ALIASES": [
    "helium", 
    "HELIUM", 
-    "He",
+    "He", 
    "R704"
  ], 
  "ANCILLARIES": {
@@ -468,6 +468,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "He_{1}", 
  "NAME": "Helium", 
  "REFPROP_NAME": "HELIUM", 
  "STATES": {
--- a/dev/fluids/Hydrogen.json
+++ b/dev/fluids/Hydrogen.json
@@ -458,6 +458,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "H_{1}", 
  "NAME": "Hydrogen", 
  "REFPROP_NAME": "HYDROGEN", 
  "STATES": {
--- a/dev/fluids/HydrogenSulfide.json
+++ b/dev/fluids/HydrogenSulfide.json
@@ -381,6 +381,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "H_{2}S_{1}", 
  "NAME": "HydrogenSulfide", 
  "REFPROP_NAME": "H2S", 
  "STATES": {
--- a/dev/fluids/IsoButane.json
+++ b/dev/fluids/IsoButane.json
@@ -501,6 +501,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{4}H_{10}", 
  "NAME": "IsoButane", 
  "REFPROP_NAME": "ISOBUTAN", 
  "STATES": {
--- a/dev/fluids/IsoButene.json
+++ b/dev/fluids/IsoButene.json
@@ -396,6 +396,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{4}H_{8}", 
  "NAME": "IsoButene", 
  "REFPROP_NAME": "IBUTENE", 
  "STATES": {
--- a/dev/fluids/Isohexane.json
+++ b/dev/fluids/Isohexane.json
@@ -376,6 +376,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{6}H_{14}", 
  "NAME": "Isohexane", 
  "REFPROP_NAME": "IHEXANE", 
  "STATES": {
--- a/dev/fluids/Isopentane.json
+++ b/dev/fluids/Isopentane.json
@@ -412,6 +412,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{5}H_{12}", 
  "NAME": "Isopentane", 
  "REFPROP_NAME": "IPENTANE", 
  "STATES": {
--- a/dev/fluids/Krypton.json
+++ b/dev/fluids/Krypton.json
@@ -395,6 +395,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "Kr_{1}", 
  "NAME": "Krypton", 
  "REFPROP_NAME": "KRYPTON", 
  "STATES": {
--- a/dev/fluids/MD2M.json
+++ b/dev/fluids/MD2M.json
@@ -379,6 +379,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{10}H_{30}O_{3}Si_{4}", 
  "NAME": "MD2M", 
  "REFPROP_NAME": "MD2M", 
  "STATES": {
--- a/dev/fluids/MD3M.json
+++ b/dev/fluids/MD3M.json
@@ -398,6 +398,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{12}H_{36}O_{4}Si_{5}", 
  "NAME": "MD3M", 
  "REFPROP_NAME": "MD3M", 
  "STATES": {
--- a/dev/fluids/MD4M.json
+++ b/dev/fluids/MD4M.json
@@ -371,6 +371,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{14}H_{42}O_{5}Si_{6}", 
  "NAME": "MD4M", 
  "REFPROP_NAME": "MD4M", 
  "STATES": {
--- a/dev/fluids/MDM.json
+++ b/dev/fluids/MDM.json
@@ -379,6 +379,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{8}H_{24}O_{2}Si_{3}", 
  "NAME": "MDM", 
  "REFPROP_NAME": "MDM", 
  "STATES": {
--- a/dev/fluids/MM.json
+++ b/dev/fluids/MM.json
@@ -632,6 +632,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{6}H_{18}O_{1}Si_{2}", 
  "NAME": "MM", 
  "REFPROP_NAME": "MM", 
  "STATES": {
--- a/dev/fluids/Methane.json
+++ b/dev/fluids/Methane.json
@@ -2,7 +2,7 @@
  "ALIASES": [
    "CH4", 
    "methane", 
-    "METHANE",
+    "METHANE", 
    "R50"
  ], 
  "ANCILLARIES": {
@@ -565,6 +565,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}H_{4}", 
  "NAME": "Methane", 
  "REFPROP_NAME": "METHANE", 
  "STATES": {
@@ -600,15 +601,16 @@
      "smolar": 84.8847254570935, 
      "smolar_units": "J/mol/K"
    }
-  },
+  }, 
  "TRANSPORT": {
    "viscosity": {
      "BibTeX": "QuinonesCisneros-JPCB-2006", 
      "dilute": {
+        "T_reducing": 190.564, 
        "a": [
-          0.00000260536,
-          -0.0000185247,
-          0.0000234216, 
+          2.60536e-06, 
+          -1.85247e-05, 
+          2.34216e-05, 
          0.0
        ], 
        "t": [
@@ -617,40 +619,39 @@
          0.5, 
          0.75
        ], 
-        "T_reducing": 190.564,
        "type": "powers_of_Tr"
      }, 
      "epsilon_over_k": 148.6, 
      "epsilon_over_k_units": "K", 
      "higher_order": {
        "Aa": [
-          -3.12118e-8,
-          1.99422e-10,
+          -3.12118e-08, 
+          1.99422e-10, 
          0
        ], 
        "Aaa": [
-          -8.52992e-13,
-          -3.58009e-13,
+          -8.52992e-13, 
+          -3.58009e-13, 
          0.0
        ], 
        "Adrdr": [
-          1.60099e-11,
-          8.50221e-13,
+          1.60099e-11, 
+          8.50221e-13, 
          0.0
        ], 
        "Ai": [
-          3.49668e-8,
-          -1.73176e-8,
+          3.49668e-08, 
+          -1.73176e-08, 
          0.0
        ], 
        "Aii": [
-          -3.55631e-10,
-          2.80326e-10,
+          -3.55631e-10, 
+          2.80326e-10, 
          0.0
        ], 
        "Ar": [
-          5.98858e-8,
-          -4.91143e-8,
+          5.98858e-08, 
+          -4.91143e-08, 
          0.0
        ], 
        "Na": 1, 
--- a/dev/fluids/Methanol.json
+++ b/dev/fluids/Methanol.json
@@ -448,6 +448,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}H_{4}O_{1}", 
  "NAME": "Methanol", 
  "REFPROP_NAME": "METHANOL", 
  "STATES": {
--- a/dev/fluids/MethylLinoleate.json
+++ b/dev/fluids/MethylLinoleate.json
@@ -417,6 +417,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{19}H_{34}O_{2}", 
  "NAME": "MethylLinoleate", 
  "REFPROP_NAME": "MLINOLEA", 
  "STATES": {
--- a/dev/fluids/MethylLinolenate.json
+++ b/dev/fluids/MethylLinolenate.json
@@ -429,6 +429,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{19}H_{32}O_{2}", 
  "NAME": "MethylLinolenate", 
  "REFPROP_NAME": "MLINOLEN", 
  "STATES": {
--- a/dev/fluids/MethylOleate.json
+++ b/dev/fluids/MethylOleate.json
@@ -421,6 +421,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{19}H_{36}O_{2}", 
  "NAME": "MethylOleate", 
  "REFPROP_NAME": "MOLEATE", 
  "STATES": {
--- a/dev/fluids/MethylPalmitate.json
+++ b/dev/fluids/MethylPalmitate.json
@@ -442,6 +442,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{17}H_{34}O_{2}", 
  "NAME": "MethylPalmitate", 
  "REFPROP_NAME": "MPALMITA", 
  "STATES": {
--- a/dev/fluids/MethylStearate.json
+++ b/dev/fluids/MethylStearate.json
@@ -442,6 +442,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{19}H_{38}O_{2}", 
  "NAME": "MethylStearate", 
  "REFPROP_NAME": "MSTEARAT", 
  "STATES": {
--- a/dev/fluids/Neon.json
+++ b/dev/fluids/Neon.json
@@ -1,7 +1,7 @@
 {
  "ALIASES": [
    "neon", 
-    "NEON",
+    "NEON", 
    "R720"
  ], 
  "ANCILLARIES": {
@@ -474,6 +474,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "Ne_{1}", 
  "NAME": "Neon", 
  "REFPROP_NAME": "NEON", 
  "STATES": {
--- a/dev/fluids/Neopentane.json
+++ b/dev/fluids/Neopentane.json
@@ -395,6 +395,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{5}H_{12}", 
  "NAME": "Neopentane", 
  "REFPROP_NAME": "NEOPENTN", 
  "STATES": {
--- a/dev/fluids/Nitrogen.json
+++ b/dev/fluids/Nitrogen.json
@@ -2,7 +2,7 @@
  "ALIASES": [
    "nitrogen", 
    "NITROGEN", 
-    "N2",
+    "N2", 
    "R728"
  ], 
  "ANCILLARIES": {
@@ -548,6 +548,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "N_{2}", 
  "NAME": "Nitrogen", 
  "REFPROP_NAME": "NITROGEN", 
  "STATES": {
--- a/dev/fluids/NitrousOxide.json
+++ b/dev/fluids/NitrousOxide.json
@@ -374,6 +374,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "N_{2}O_{1}", 
  "NAME": "NitrousOxide", 
  "REFPROP_NAME": "N2O", 
  "STATES": {
--- a/dev/fluids/Oxygen.json
+++ b/dev/fluids/Oxygen.json
@@ -2,7 +2,7 @@
  "ALIASES": [
    "oxygen", 
    "OXYGEN", 
-    "O2",
+    "O2", 
    "R732"
  ], 
  "ANCILLARIES": {
@@ -481,6 +481,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "O_{2}", 
  "NAME": "Oxygen", 
  "REFPROP_NAME": "OXYGEN", 
  "STATES": {
--- a/dev/fluids/Propylene.json
+++ b/dev/fluids/Propylene.json
@@ -2,7 +2,7 @@
  "ALIASES": [
    "propylene", 
    "PROPYLENE", 
-    "PROPYLEN",
+    "PROPYLEN", 
    "R1270"
  ], 
  "ANCILLARIES": {
@@ -507,6 +507,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{3}H_{6}", 
  "NAME": "Propylene", 
  "REFPROP_NAME": "PROPYLEN", 
  "STATES": {
--- a/dev/fluids/Propyne.json
+++ b/dev/fluids/Propyne.json
@@ -445,6 +445,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{3}H_{4}", 
  "NAME": "Propyne", 
  "REFPROP_NAME": "PROPYNE", 
  "STATES": {
--- a/dev/fluids/R11.json
+++ b/dev/fluids/R11.json
@@ -644,6 +644,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}Cl_{3}F_{1}", 
  "NAME": "R11", 
  "REFPROP_NAME": "R11", 
  "STATES": {
--- a/dev/fluids/R113.json
+++ b/dev/fluids/R113.json
@@ -422,6 +422,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}Cl_{3}F_{3}", 
  "NAME": "R113", 
  "REFPROP_NAME": "R113", 
  "STATES": {
--- a/dev/fluids/R114.json
+++ b/dev/fluids/R114.json
@@ -442,6 +442,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}Cl_{2}F_{4}", 
  "NAME": "R114", 
  "REFPROP_NAME": "R114", 
  "STATES": {
--- a/dev/fluids/R116.json
+++ b/dev/fluids/R116.json
@@ -392,6 +392,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}F_{6}", 
  "NAME": "R116", 
  "REFPROP_NAME": "R116", 
  "STATES": {
--- a/dev/fluids/R12.json
+++ b/dev/fluids/R12.json
@@ -440,6 +440,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}Cl_{2}F_{2}", 
  "NAME": "R12", 
  "REFPROP_NAME": "R12", 
  "STATES": {
--- a/dev/fluids/R123.json
+++ b/dev/fluids/R123.json
@@ -662,6 +662,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}Cl_{2}F_{3}H_{1}", 
  "NAME": "R123", 
  "REFPROP_NAME": "R123", 
  "STATES": {
--- a/dev/fluids/R1234ze(E).json
+++ b/dev/fluids/R1234ze(E).json
@@ -1,6 +1,6 @@
 {
  "ALIASES": [
-    "R1234ZE",
+    "R1234ZE", 
    "R1234ZEE", 
    "R1234zeE", 
    "R1234ZE(E)"
--- a/dev/fluids/R124.json
+++ b/dev/fluids/R124.json
@@ -409,6 +409,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}Cl_{1}F_{4}H_{1}", 
  "NAME": "R124", 
  "REFPROP_NAME": "R124", 
  "STATES": {
--- a/dev/fluids/R125.json
+++ b/dev/fluids/R125.json
@@ -424,6 +424,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}F_{5}H_{1}", 
  "NAME": "R125", 
  "REFPROP_NAME": "R125", 
  "STATES": {
--- a/dev/fluids/R13.json
+++ b/dev/fluids/R13.json
@@ -442,6 +442,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}Cl_{1}F_{3}", 
  "NAME": "R13", 
  "REFPROP_NAME": "R13", 
  "STATES": {
--- a/dev/fluids/R134a.json
+++ b/dev/fluids/R134a.json
@@ -426,6 +426,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}F_{4}H_{2}", 
  "NAME": "R134a", 
  "REFPROP_NAME": "R134A", 
  "STATES": {
--- a/dev/fluids/R14.json
+++ b/dev/fluids/R14.json
@@ -461,6 +461,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}F_{4}", 
  "NAME": "R14", 
  "REFPROP_NAME": "R14", 
  "STATES": {
--- a/dev/fluids/R141b.json
+++ b/dev/fluids/R141b.json
@@ -375,6 +375,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}Cl_{2}F_{1}H_{3}", 
  "NAME": "R141b", 
  "REFPROP_NAME": "R141B", 
  "STATES": {
--- a/dev/fluids/R142b.json
+++ b/dev/fluids/R142b.json
@@ -375,6 +375,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}Cl_{1}F_{2}H_{3}", 
  "NAME": "R142b", 
  "REFPROP_NAME": "R142B", 
  "STATES": {
--- a/dev/fluids/R143a.json
+++ b/dev/fluids/R143a.json
@@ -427,6 +427,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}F_{3}H_{3}", 
  "NAME": "R143a", 
  "REFPROP_NAME": "R143A", 
  "STATES": {
--- a/dev/fluids/R152A.json
+++ b/dev/fluids/R152A.json
@@ -652,6 +652,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}F_{2}H_{4}", 
  "NAME": "R152A", 
  "REFPROP_NAME": "R152A", 
  "STATES": {
--- a/dev/fluids/R161.json
+++ b/dev/fluids/R161.json
@@ -443,6 +443,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{2}F_{1}H_{5}", 
  "NAME": "R161", 
  "REFPROP_NAME": "R161", 
  "STATES": {
--- a/dev/fluids/R21.json
+++ b/dev/fluids/R21.json
@@ -442,6 +442,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}Cl_{2}F_{1}H_{1}", 
  "NAME": "R21", 
  "REFPROP_NAME": "R21", 
  "STATES": {
--- a/dev/fluids/R218.json
+++ b/dev/fluids/R218.json
@@ -390,6 +390,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{3}F_{8}", 
  "NAME": "R218", 
  "REFPROP_NAME": "R218", 
  "STATES": {
--- a/dev/fluids/R22.json
+++ b/dev/fluids/R22.json
@@ -519,6 +519,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}Cl_{1}F_{2}H_{1}", 
  "NAME": "R22", 
  "REFPROP_NAME": "R22", 
  "STATES": {
--- a/dev/fluids/R227EA.json
+++ b/dev/fluids/R227EA.json
@@ -462,6 +462,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{3}F_{7}H_{1}", 
  "NAME": "R227EA", 
  "REFPROP_NAME": "R227EA", 
  "STATES": {
--- a/dev/fluids/R23.json
+++ b/dev/fluids/R23.json
@@ -395,6 +395,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}F_{3}H_{1}", 
  "NAME": "R23", 
  "REFPROP_NAME": "R23", 
  "STATES": {
--- a/dev/fluids/R236EA.json
+++ b/dev/fluids/R236EA.json
@@ -440,6 +440,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{3}F_{6}H_{2}", 
  "NAME": "R236EA", 
  "REFPROP_NAME": "R236EA", 
  "STATES": {
--- a/dev/fluids/R236FA.json
+++ b/dev/fluids/R236FA.json
@@ -417,6 +417,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{3}F_{6}H_{2}", 
  "NAME": "R236FA", 
  "REFPROP_NAME": "R236FA", 
  "STATES": {
--- a/dev/fluids/R245fa.json
+++ b/dev/fluids/R245fa.json
@@ -577,6 +577,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{3}F_{5}H_{3}", 
  "NAME": "R245fa", 
  "REFPROP_NAME": "R245FA", 
  "STATES": {
--- a/dev/fluids/R32.json
+++ b/dev/fluids/R32.json
@@ -420,6 +420,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}F_{2}H_{2}", 
  "NAME": "R32", 
  "REFPROP_NAME": "R32", 
  "STATES": {
--- a/dev/fluids/R365MFC.json
+++ b/dev/fluids/R365MFC.json
@@ -418,6 +418,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{4}F_{5}H_{5}", 
  "NAME": "R365MFC", 
  "REFPROP_NAME": "R365MFC", 
  "STATES": {
--- a/dev/fluids/R41.json
+++ b/dev/fluids/R41.json
@@ -403,6 +403,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{1}F_{1}H_{3}", 
  "NAME": "R41", 
  "REFPROP_NAME": "R41", 
  "STATES": {
--- a/dev/fluids/RC318.json
+++ b/dev/fluids/RC318.json
@@ -459,6 +459,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{4}F_{8}", 
  "NAME": "RC318", 
  "REFPROP_NAME": "RC318", 
  "STATES": {
--- a/dev/fluids/SulfurDioxide.json
+++ b/dev/fluids/SulfurDioxide.json
@@ -385,6 +385,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "O_{2}S_{1}", 
  "NAME": "SulfurDioxide", 
  "REFPROP_NAME": "SO2", 
  "STATES": {
--- a/dev/fluids/SulfurHexafluoride.json
+++ b/dev/fluids/SulfurHexafluoride.json
@@ -537,6 +537,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "F_{6}S_{1}", 
  "NAME": "SulfurHexafluoride", 
  "REFPROP_NAME": "SF6", 
  "STATES": {
--- a/dev/fluids/Toluene.json
+++ b/dev/fluids/Toluene.json
@@ -397,6 +397,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{7}H_{8}", 
  "NAME": "Toluene", 
  "REFPROP_NAME": "TOLUENE", 
  "STATES": {
--- a/dev/fluids/Water.json
+++ b/dev/fluids/Water.json
@@ -3,7 +3,7 @@
    "water", 
    "WATER", 
    "H2O", 
-    "h2o",
+    "h2o", 
    "R718"
  ], 
  "ANCILLARIES": {
@@ -690,6 +690,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "H_{2}O_{1}", 
  "NAME": "Water", 
  "REFPROP_NAME": "WATER", 
  "STATES": {
--- a/dev/fluids/Xenon.json
+++ b/dev/fluids/Xenon.json
@@ -383,6 +383,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "Xe_{1}", 
  "NAME": "Xenon", 
  "REFPROP_NAME": "XENON", 
  "STATES": {
--- a/dev/fluids/cis-2-Butene.json
+++ b/dev/fluids/cis-2-Butene.json
@@ -377,6 +377,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{4}H_{8}", 
  "NAME": "cis-2-Butene", 
  "REFPROP_NAME": "C2BUTENE", 
  "STATES": {
--- a/dev/fluids/m-Xylene.json
+++ b/dev/fluids/m-Xylene.json
@@ -432,6 +432,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{8}H_{10}", 
  "NAME": "m-Xylene", 
  "REFPROP_NAME": "MXYLENE", 
  "STATES": {
--- a/dev/fluids/n-Butane.json
+++ b/dev/fluids/n-Butane.json
@@ -3,7 +3,7 @@
    "nButane", 
    "butane", 
    "BUTANE", 
-    "N-BUTANE",
+    "N-BUTANE", 
    "R600"
  ], 
  "ANCILLARIES": {
@@ -498,6 +498,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{4}H_{10}", 
  "NAME": "n-Butane", 
  "REFPROP_NAME": "BUTANE", 
  "STATES": {
--- a/dev/fluids/n-Decane.json
+++ b/dev/fluids/n-Decane.json
@@ -397,6 +397,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{10}H_{22}", 
  "NAME": "n-Decane", 
  "REFPROP_NAME": "DECANE", 
  "STATES": {
--- a/dev/fluids/n-Dodecane.json
+++ b/dev/fluids/n-Dodecane.json
@@ -406,6 +406,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{12}H_{26}", 
  "NAME": "n-Dodecane", 
  "REFPROP_NAME": "C12", 
  "STATES": {
--- a/dev/fluids/n-Heptane.json
+++ b/dev/fluids/n-Heptane.json
@@ -395,6 +395,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{7}H_{16}", 
  "NAME": "n-Heptane", 
  "REFPROP_NAME": "HEPTANE", 
  "STATES": {
--- a/dev/fluids/n-Hexane.json
+++ b/dev/fluids/n-Hexane.json
@@ -414,6 +414,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{6}H_{14}", 
  "NAME": "n-Hexane", 
  "REFPROP_NAME": "HEXANE", 
  "STATES": {
--- a/dev/fluids/n-Nonane.json
+++ b/dev/fluids/n-Nonane.json
@@ -396,6 +396,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{9}H_{20}", 
  "NAME": "n-Nonane", 
  "REFPROP_NAME": "NONANE", 
  "STATES": {
--- a/dev/fluids/n-Octane.json
+++ b/dev/fluids/n-Octane.json
@@ -397,6 +397,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{8}H_{18}", 
  "NAME": "n-Octane", 
  "REFPROP_NAME": "OCTANE", 
  "STATES": {
--- a/dev/fluids/n-Pentane.json
+++ b/dev/fluids/n-Pentane.json
@@ -433,6 +433,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{5}H_{12}", 
  "NAME": "n-Pentane", 
  "REFPROP_NAME": "PENTANE", 
  "STATES": {
@@ -468,15 +469,16 @@
      "smolar": 126.48342412292618, 
      "smolar_units": "J/mol/K"
    }
-  },
+  }, 
  "TRANSPORT": {
    "viscosity": {
      "BibTeX": "QuinonesCisneros-JPCB-2006", 
      "dilute": {
+        "T_reducing": 469.7, 
        "a": [
-          0.0000176805,
-          -0.0000556942, 
-          0.0000487177, 
+          1.76805e-05, 
+          -5.56942e-05, 
+          4.87177e-05, 
          0.0
        ], 
        "t": [
@@ -485,41 +487,39 @@
          0.5, 
          0.75
        ], 
-        "T_reducing": 469.7,
        "type": "powers_of_Tr"
      }, 
      "epsilon_over_k": 341.1, 
      "epsilon_over_k_units": "K", 
      "higher_order": {
-        "_note": "Typo in paper for Aa[1], taking the value from REFPROP 9.1 fluid file.  Also, sign of Ai[0] seems backwards, using value from REFPROP 9.1",
        "Aa": [
-          1.08193e-8,
-          -4.71699e-8,
+          1.08193e-08, 
+          -4.71699e-08, 
          0
        ], 
        "Aaa": [
-          -2.10025e-13,
-          -1.56583e-12,
+          -2.10025e-13, 
+          -1.56583e-12, 
          0.0
        ], 
        "Adrdr": [
-          1.98521e-11,
-          2.05972e-12,
+          1.98521e-11, 
+          2.05972e-12, 
          0.0
        ], 
        "Ai": [
-          -5.08307e-8,
-          -1.07000e-8,
+          -5.08307e-08, 
+          -1.07e-08, 
          0.0
        ], 
        "Aii": [
-          -1.18487e-10,
-          1.69571e-10,
+          -1.18487e-10, 
+          1.69571e-10, 
          0.0
        ], 
        "Ar": [
-          1.21502e-7,
-          -9.84766e-8,
+          1.21502e-07, 
+          -9.84766e-08, 
          0.0
        ], 
        "Na": 1, 
@@ -528,6 +528,7 @@
        "Nr": 1, 
        "Nrr": 3, 
        "T_reduce": 469.7, 
+        "_note": "Typo in paper for Aa[1], taking the value from REFPROP 9.1 fluid file.  Also, sign of Ai[0] seems backwards, using value from REFPROP 9.1", 
        "c1": 1, 
        "c2": 1, 
        "type": "friction_theory"
--- a/dev/fluids/n-Propane.json
+++ b/dev/fluids/n-Propane.json
@@ -478,6 +478,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{3}H_{8}", 
  "NAME": "n-Propane", 
  "REFPROP_NAME": "PROPANE", 
  "STATES": {
--- a/dev/fluids/n-Undecane.json
+++ b/dev/fluids/n-Undecane.json
@@ -387,6 +387,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{11}H_{24}", 
  "NAME": "n-Undecane", 
  "REFPROP_NAME": "C11", 
  "STATES": {
--- a/dev/fluids/o-Xylene.json
+++ b/dev/fluids/o-Xylene.json
@@ -411,6 +411,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{8}H_{10}", 
  "NAME": "o-Xylene", 
  "REFPROP_NAME": "OXYLENE", 
  "STATES": {
--- a/dev/fluids/p-Xylene.json
+++ b/dev/fluids/p-Xylene.json
@@ -430,6 +430,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{8}H_{10}", 
  "NAME": "p-Xylene", 
  "REFPROP_NAME": "PXYLENE", 
  "STATES": {
--- a/dev/fluids/trans-2-Butene.json
+++ b/dev/fluids/trans-2-Butene.json
@@ -379,6 +379,7 @@
      "pseudo_pure": false
    }
  ], 
+  "FORMULA": "C_{4}H_{8}", 
  "NAME": "trans-2-Butene", 
  "REFPROP_NAME": "T2BUTENE", 
  "STATES": {
--- a/dev/scripts/get_molecular_formulas.py
+++ b/dev/scripts/get_molecular_formulas.py
@@ -0,0 +1,35 @@
+import urllib, sys,CoolProp, json
+
+sys.path.append('C:\RDKit_2014_09_2')
+from rdkit import Chem
+
+from collections import Counter
+
+for fluid in CoolProp.__fluids__:
+    CAS = CoolProp.CoolProp.get_fluid_param_string(fluid, "CAS")
+    print fluid, CAS,
+    if '.ppf' in CAS or '.PPF' in CAS or 'o' in CAS or 'p' in CAS: 
+        print '' 
+        continue
+    
+    txt = urllib.urlretrieve('http://cactus.nci.nih.gov/chemical/structure/'+CAS+'/file?format=mol')
+    
+    with open(txt[0],'r') as fp:
+        contents = fp.read()
+        
+    if '<h1>Page not found (404)</h1>' in contents:
+        print 'MISSING FLUID'
+        continue
+    
+    mol = Chem.MolFromMolBlock(contents)
+    mol = Chem.AddHs(mol)
+    
+    c = dict(Counter(atom.GetSymbol() for atom in mol.GetAtoms()))
+    formula = ''.join([k + '_{' + str(c[k]) + '}' for k in sorted(c.keys())])
+    
+    fname = '../fluids/'+fluid+'.json'
+    with open(fname, 'r') as fp:
+        jj = json.load(fp)
+    jj['FORMULA'] = formula
+    with open(fname, 'w') as fp:
+        fp.write(json.dumps(jj))
--- a/Show More
+++ b/Show More