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  • ORGANIC COMPOUND PROPERTIES FILE +
  • +
  • (notes and data blocks last edited 28/10/2014) +
  • +
  • The properties of each organic compound in the system are entered in +
  • this file. We also specify whether they exist in the aqueous or a +
  • second largely non-aqueous liquid phase, or can partition between the +
  • two. +
  • +
  • Where a second liquid phase may exist it is also necessary to indicate +
  • how the inorganic ions partition between liquid phases, if at all. +
  • +
  • Inorganic Behaviour: +
  • =================== +
  • Case 1: All ions are confined to the aqueous phase and are not able +
  • to partition into any other liquid phases. +
  • Case 2: Ions are confined to the aqueous phase, with the exception +
  • of H+ or OH- which are able to partition between liquid phases. +
  • Case 3: All ions are able to partition between both liquid phases. +
  • +
  • +
  • +
  • Exclusion of water from the second (hydrophobic) liquid phase +
  • ============================================================= +
  • Where a second liquid phase may exist we can also specify that the +
  • amount of water in that phase be set to zero. This requires that the +
  • activity coefficients of the organic compounds in the second liquid +
  • phase be Raoult’s law (ie, equal to unity) and/or calculated using +
  • UNIFAC. Choices other than these will be trapped as errors. +
  • +
  • The entry for item 1b below should be given as “Yes” or “No” (without +
  • the quotation marks). +
  • +
  • +
  • +
  • Organic Behaviour: +
  • ================= +
  • Case 1: this organic HOrg and its dissociation products H+ +
  • and Org- (if any) are confined to the aqueous phase. +
  • Case 2: this organic HOrg and its dissociation products +
  • H+ and Org- (if any) are confined to the other liquid +
  • phase. +
  • Case 3: this organic HOrg can be present in both liquid +
  • phases, but the dissociation products H+ and +
  • Org- (if any) are confined to the aqueous phase. +
  • Case 4: this organic HOrg and its dissociation products H+ +
  • and Org- (if any) can be in both liquid phases. +
  • +
  • If the organic molecule is not an acid then it will be +
  • non-dissociating and cases 1-4 will apply to the organic +
  • molecule only. In the input block below the data fields +
  • relating to dissociation (items 5 and 6) can be left blank. +
  • +
  • +
  • Amine dissociation constants. The cases we can consider are: +
  • +
  • (1) Mono amine +
  • (2) Diamine +
  • We do not treat amino acids. +
  • +
  • +
  • Activity coefficient expression +
  • for each individual solute: +
  • =============================== +
  • 1 - Raoult’s law is assumed (leave item 8b blank). +
  • 2 - The McGlashan equation (up to 15 parameters). +
  • 3 - The Pitzer/Simonson/Clegg model (2 parameters). +
  • 4 - UNIFAC +
  • +
  • Overall activity model treatment +
  • for each solute: +
  • ================================ +
  • 1 - Individual component within the model. +
  • 2 - Zdanovskii-Stokes-Robinson (with other components). +
  • 4 - UNIFAC (with other components for which UNIFAC is +
  • the choice of individual actvity coefficient expression). +
  • +

+++++++++ ++ 1a ++ Inorganic partitioning case number: 1 +++++++++ +++++++++ ++ 1b ++ Total number of organic compounds: 2 +++++++++ +++++++++ ++ 2a ++ Exclude water from the second (hydrophobic) liquid phase: Yes +++++++++ +++++++++ ++ 2b ++ Name of UNIFAC parameter set file: unifac.mst +++++++++ +++++++++ +++++++++ Now repeat the input block below (items 3 to 13, inclusive) +++++++++ for the total number of organic compounds entered above. +++++++++

+++++++++ ++START++ ++INPUT++ ++BLOCK++ +++++++++ ++ 3a ++ -> Compound Name: Maloni ++ 3b ++ -> Molar Mass (g): 189.20D0 ++ ++ ++ ++ ++ ++ ++ 4 ++ -> Molar Volume (cm3 mol-1): 153.8D0 ++ ++ ++ ++ ++ ++ ++ 5 ++ -> Organic case number (defines partitioning behaviour): 1 ++ ++ ++ ++ ++ ++ ++ ++ 1st Dissociation Constant (mol kg-1), ++ 6a ++ -> for the reaction A(aq) = H+(aq) + B-(aq): 2.3988D-5 ++ 6b ++ -> Enthalpy change (kJ mol-1): ++ 6c ++ -> Name of Anion B-(aq): Malo- ++ ++ ++ ++ 2nd Dissociation Constant (mol2 kg-2), ++ 7a ++ -> for the reaction A(aq) = 2H+(aq) + C–(aq): 1.9952D-6 ++ 7b ++ -> Enthalpy change (kJ mol-1): ++ 7c ++ -> Name of Anion C–(aq): Malo2- ++ ++ ++ ++ ++ ++ ++ ++ Mono- and di-amines, 1st Dissociation Constant (mol kg-1), ++ 8a ++ -> for the reaction H3NR(aq) = H+(aq) + H2NR(aq): + 8b ++ -> Enthalpy change (kJ mol-1): ++ 8c ++ -> Name of amine cation H3NR(aq): + ++ ++ ++ Di-amines, 2nd Dissociation Constant (mol2 kg-2), ++ 9a ++ -> for the reaction H3RNH3+(aq) = 2H+(aq) + H2NRNH2(aq): + 9b ++ -> Enthalpy change (kJ mol-1): ++ 9c ++ -> Name of amine cation H3NRNH3+(aq): + ++ ++ ++ ++ ++ ++ ++ Activity calculations for the solute in the aqueous phase ++ ++ --------------------------------------------------------- ++ 10a ++ -> Equation for this solute (1,2,3,4): 4 ++ 10b ++ -> Parameters or groups for the equation: 1*CH2 2*COOH ++ ++ *Choices: 1 - Raoult’s law ++ ++ 2 - McGlashan eqn. (enter parameters) ++ ++ 3 - Pitzer Simonson Clegg eqn. (enter parameters) ++ ++ 4 - UNIFAC (enter structural groups) ++ ++ ++ 10c ++ -> Overall activity model, if member of solute group (1,2,4): 4 ++ ++ *Choices: 1 - Individual component (no group) ++ ++ 2 - Zdanovskii-Stokes-Robinson ++ ++ 4 - UNIFAC ++ ++ ++ ++ Activity calculations for the solute in the second liquid phase ++ ++ --------------------------------------------------------------- ++ 10d ++ -> Equation for this solute (1,2,3,4): 4 ++ 10e ++ -> Parameters or groups for the equation: ++ ++ *Choices: 1 - Raoult’s law ++ ++ 2 - McGlashan eqn. (enter parameters) ++ ++ 3 - Pitzer Simonson Clegg eqn. (enter parameters) ++ ++ 4 - UNIFAC (enter structural groups) ++ ++ ++ 10f ++ -> Overall activity model, if member of solute group (1,2,4): 4 ++ ++ *Choices: 1 - Individual component (no group) ++ ++ 2 - Zdanovskii-Stokes-Robinson ++ ++ 4 - UNIFAC ++ ++ ++ ++ ++ ++ ++ ++ Surface tension parameters for the undissociated ++ ++ organic, to yield surface tension in mN m-1. ++ ++ ------------------------------------------------ ++ 11a ++ -> a_ws: ++ 11b ++ -> b_ws: ++ 11c ++ -> a_sw: ++ 11d ++ -> b_sw: ++ 11e ++ -> c1: ++ 11f ++ -> c2: ++ ++ ++ ++ ++ ++ ++ ++ Volatility ++ ++ ---------- ++ 12a ++ -> Henry’s law constant (KH, mol kg-1 atm-1): ++ 12b ++ -> Enthalpy change for KH (kJ mol-1): ++ 12c ++ -> Heat capacity change (J mol-1 K-1): ++ ++ ++ ++ ** OR ** ++ ++ ++ 12d ++ -> Vapour pressure of the Pure Compound (p0, atm): 0.9869D-11 ++ 12e ++ -> Enthalpy change for p0 (kJ mol-1): ++ 12f ++ -> Heat capacity change (J mol-1 K-1): ++ 12g ++ -> Value of ln(fOrg) (see note below): ++ 12h ++ -> 1st differential of ln(fOrg) with respect to T: ++ 12i ++ -> 2nd differential of ln(fOrg) with respect to T: ++ ++ *Note: fOrg is the mole fraction activity ++ ++ coefficient at infinite dilution in water, ++ ++ for a reference state of the pure liquid ++ ++ organic compound. ++ ++ *Leave 10g-10i blank if unknown (and ++ ++ values will be assumed to be zero). ++ ++ ++ ++ ++ ++ ++ ++ Solid ++ ++ ----- ++ ++ Activity (Ks, on a molality basis) in a ++ 13a ++ -> solution saturated with respect to the solid: 17.28 ++ 13b ++ -> No. of water molecules of hydration: ++ 13c ++ -> Enthalpy change for Ks (kJ mol-1): ++ 13d ++ -> Heat capacity change (J mol-1 K-1): ++ 13e ++ -> Molar volume of the solid (cm3 mol-1): ++ ++ ++ ++ ++ ++ ++ ++ Solid aminium sulphate ++ ++ ---------------------- ++ ++ Activity (Ks, on a molality basis) in a ++ 14a ++ -> solution saturated with respect to the solid: ++ 14b ++ -> Enthalpy change for Ks (kJ mol-1): 50. ++ 14c ++ -> Heat capacity change (J mol-1 K-1): 30. ++ 14d ++ -> Molar volume of this salt (cm3 mol-1): ++ ++ ++ ++ ++ ++ ++ ++ Solid aminium nitrate ++ ++ --------------------- ++ ++ Activity (Ks, on a molality basis) in a ++ 15a ++ -> solution saturated with respect to the solid: ++ 15b ++ -> Enthalpy change for Ks (kJ mol-1): 50. ++ 15c ++ -> Heat capacity change (J mol-1 K-1): 30. ++ 15d ++ -> Molar volume of this salt (cm3 mol-1): ++ ++ ++ ++ ++ ++ ++ ++ Solid aminium chloride ++ ++ ---------------------- ++ ++ Activity (Ks, on a molality basis) in a ++ 16a ++ -> solution saturated with respect to the solid: 0. ++ 16b ++ -> Enthalpy change for Ks (kJ mol-1): 50. ++ 16c ++ -> Heat capacity change (J mol-1 K-1): 30. ++ 16d ++ -> Molar volume of this salt (cm3 mol-1): ++ ++ +++++++++ ++ END ++ ++INPUT++ ++BLOCK++ +++++++++

+++++++++ ++START++ ++INPUT++ ++BLOCK++ +++++++++ ++ 3a ++ -> Compound Name: DMA ++ 3b ++ -> Molar Mass (g): 45.08D0 ++ ++ ++ ++ ++ ++ ++ 4 ++ -> Molar Volume (cm3 mol-1): 66.255D0 ++ ++ ++ ++ ++ ++ ++ 5 ++ -> Organic case number (defines partitioning behaviour): 1 ++ ++ ++ ++ ++ ++ ++ ++ 1st Dissociation Constant (mol kg-1), ++ 6a ++ -> for the reaction A(aq) = H+(aq) + B-(aq): ++ 6b ++ -> Enthalpy change (kJ mol-1): ++ 6c ++ -> Name of Anion B-(aq): ++ ++ ++ ++ 2nd Dissociation Constant (mol2 kg-2), ++ 7a ++ -> for the reaction A(aq) = 2H+(aq) + C–(aq): ++ 7b ++ -> Enthalpy change (kJ mol-1): ++ 7c ++ -> Name of Anion C–(aq): ++ ++ ++ ++ ++ ++ ++ ++ Mono- and di-amines, 1st Dissociation Constant (mol kg-1), ++ 8a ++ -> for the reaction H3NR(aq) = H+(aq) + H2NR(aq): 1.8621D-11 + 8b ++ -> Enthalpy change (kJ mol-1): 49.450 ++ 8c ++ -> Name of amine cation H3NR(aq): DMA ++ ++ ++ ++ Di-amines, 2nd Dissociation Constant (mol2 kg-2), ++ 9a ++ -> for the reaction H3RNH3+(aq) = 2H+(aq) + H2NRNH2(aq): + 9b ++ -> Enthalpy change (kJ mol-1): ++ 9c ++ -> Name of amine cation H3NRNH3+(aq): + ++ ++ ++ ++ ++ ++ ++ Activity calculations for the solute in the aqueous phase ++ ++ --------------------------------------------------------- ++ 10a ++ -> Equation for this solute (1,2,3,4): 4 ++ 10b ++ -> Parameters or groups for the equation: 1*CH3 1*CH3NH ++ ++ *Choices: 1 - Raoult’s law ++ ++ 2 - McGlashan eqn. (enter parameters) ++ ++ 3 - Pitzer Simonson Clegg eqn. (enter parameters) ++ ++ 4 - UNIFAC (enter structural groups) ++ ++ ++ 10c ++ -> Overall activity model, if member of solute group (1,2,4): 4 ++ ++ *Choices: 1 - Individual component (no group) ++ ++ 2 - Zdanovskii-Stokes-Robinson ++ ++ 4 - UNIFAC ++ ++ ++ ++ Activity calculations for the solute in the second liquid phase ++ ++ --------------------------------------------------------------- ++ 10d ++ -> Equation for this solute (1,2,3,4): 4 ++ 10e ++ -> Parameters or groups for the equation: ++ ++ *Choices: 1 - Raoult’s law ++ ++ 2 - McGlashan eqn. (enter parameters) ++ ++ 3 - Pitzer Simonson Clegg eqn. (enter parameters) ++ ++ 4 - UNIFAC (enter structural groups) ++ ++ ++ 10f ++ -> Overall activity model, if member of solute group (1,2,4): 4 ++ ++ *Choices: 1 - Individual component (no group) ++ ++ 2 - Zdanovskii-Stokes-Robinson ++ ++ 4 - UNIFAC ++ ++ ++ ++ ++ ++ ++ ++ Surface tension parameters for the undissociated ++ ++ organic, to yield surface tension in mN m-1. ++ ++ ------------------------------------------------ ++ 11a ++ -> a_ws: ++ 11b ++ -> b_ws: ++ 11c ++ -> a_sw: ++ 11d ++ -> b_sw: ++ 11e ++ -> c1: ++ 11f ++ -> c2: ++ ++ ++ ++ ++ ++ ++ ++ Volatility ++ ++ ---------- ++ 12a ++ -> Henry’s law constant (KH, mol kg-1 atm-1): 3.1410D+01 ++ 12b ++ -> Enthalpy change for KH (kJ mol-1): 33.26 ++ 12c ++ -> Heat capacity change (J mol-1 K-1): ++ ++ ++ ++ ** OR ** ++ ++ ++ 12d ++ -> Vapour pressure of the Pure Compound (p0, atm): ++ 12e ++ -> Enthalpy change for p0 (kJ mol-1): ++ 12f ++ -> Heat capacity change (J mol-1 K-1): ++ 12g ++ -> Value of ln(fOrg) (see note below): ++ 12h ++ -> 1st differential of ln(fOrg) with respect to T: ++ 12i ++ -> 2nd differential of ln(fOrg) with respect to T: ++ ++ *Note: fOrg is the mole fraction activity ++ ++ coefficient at infinite dilution in water, ++ ++ for a reference state of the pure liquid ++ ++ organic compound. ++ ++ *Leave 10g-10i blank if unknown (and ++ ++ values will be assumed to be zero). ++ ++ ++ ++ ++ ++ ++ ++ Solid ++ ++ ----- ++ ++ Activity (Ks, on a molality basis) in a ++ 13a ++ -> solution saturated with respect to the solid: 3.62D+01 ++ 13b ++ -> No. of water molecules of hydration: ++ 13c ++ -> Enthalpy change for Ks (kJ mol-1): ++ 13d ++ -> Heat capacity change (J mol-1 K-1): ++ 13e ++ -> Molar volume of the solid (cm3 mol-1): ++ ++ ++ ++ ++ ++ ++ ++ Solid aminium sulphate ++ ++ ---------------------- ++ ++ Activity (Ks, on a molality basis) in a ++ 14a ++ -> solution saturated with respect to the solid: ++ 14b ++ -> Enthalpy change for Ks (kJ mol-1): 50. ++ 14c ++ -> Heat capacity change (J mol-1 K-1): 30. ++ 14d ++ -> Molar volume of this salt (cm3 mol-1): ++ ++ ++ ++ ++ ++ ++ ++ Solid aminium nitrate ++ ++ --------------------- ++ ++ Activity (Ks, on a molality basis) in a ++ 15a ++ -> solution saturated with respect to the solid: ++ 15b ++ -> Enthalpy change for Ks (kJ mol-1): 50. ++ 15c ++ -> Heat capacity change (J mol-1 K-1): 30. ++ 15d ++ -> Molar volume of this salt (cm3 mol-1): ++ ++ ++ ++ ++ ++ ++ ++ Solid aminium chloride ++ ++ ---------------------- ++ ++ Activity (Ks, on a molality basis) in a ++ 16a ++ -> solution saturated with respect to the solid: ++ 16b ++ -> Enthalpy change for Ks (kJ mol-1): 50. ++ 16c ++ -> Heat capacity change (J mol-1 K-1): 30. ++ 16d ++ -> Molar volume of this salt (cm3 mol-1): ++ ++ +++++++++ ++ END ++ ++INPUT++ ++BLOCK++ +++++++++