ERROR: MissingException: Missing values exist ∈ single parameter Tc: ["CC(CO)O"]. with get_groups_from_smiles function

[Tiger2Wings]

I have updated GCIdentifier.jl to latest version. GCIdentifier.jl
BUT, still ERROR, please, thanks.

julia> (component,groups) = get_groups_from_smiles("CC(Cc1ccc(cc1)C(C(=O)O)C)C", UNIFACGroups)
("CC(Cc1ccc(cc1)C(C(=O)O)C)C", ["COOH" => 1, "CH3" => 3, "CH" => 1, "ACH" => 4, "ACCH2" => 1, "ACCH" => 1])

julia> model = UNIFAC(["water",(component,groups)])

ERROR: MissingException: Missing values exist ∈ single parameter Tc: ["CC(Cc1ccc(cc1)C(C(=O)O)C)C"].
Stacktrace:
  [1] SingleMissingError(param::Clapeyron.SingleParameter; all::Any)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/database/database_rawparam.jl:324
  [2] SingleMissingError(param::Clapeyron.SingleParameter)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/database/database_rawparam.jl:317
  [3] is_valid_param(param::Clapeyron.SingleParameter, options::Any)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/database/database_rawparam.jl:304
  [4] getparams(components::Vector{String}, locations::Vector{String}, options::ParamOptions{Vector{String}, Vector{String}})
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/database/database.jl:223
  [5] #getparams#126
    @ ~/.julia/packages/Clapeyron/pUKt5/src/database/database.jl:211 [inlined]
  [6] getparams
    @ ~/.julia/packages/Clapeyron/pUKt5/src/database/database.jl:179 [inlined]
  [7] PR(components::Vector{…}; idealmodel::Type, alpha::Type, mixing::Type, activity::Nothing, translation::Type, userlocations::Vector{…}, ideal_userlocations::Vector{…}, alpha_userlocations::Vector{…}, mixing_userlocations::Vector{…}, activity_userlocations::Vector{…}, translation_userlocations::Vector{…}, reference_state::Nothing, verbose::Bool)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/models/cubic/PR/PR.jl:109
  [8] init_model(::Type{PR}, components::Vector{String}, userlocations::Vector{String}, verbose::Bool, reference_state::Nothing)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/utils/macros.jl:511
  [9] init_model(::Type{PR}, components::Vector{String}, userlocations::Vector{String}, verbose::Bool)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/utils/macros.jl:505
 [10] init_puremodel(model::Type, components::Vector{String}, userlocations::Vector{String}, verbose::Bool)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/models/utility/EoSVectorParam.jl:34
 [11] UNIFAC(components::Vector{…}; puremodel::Type, userlocations::Vector{…}, group_userlocations::Vector{…}, pure_userlocations::Vector{…}, verbose::Bool, reference_state::Nothing)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/models/Activity/UNIFAC/UNIFAC.jl:189
 [12] UNIFAC(components::Vector{Any})
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/models/Activity/UNIFAC/UNIFAC.jl:169
 [13] top-level scope
    @ REPL[9]:1
Some type information was truncated. Use `show(err)` to see complete types.

AND i try my own example,
julia> (component,groups) = get_groups_from_smiles("CC(CO)O",UNIFACGroups)
("CC(CO)O", ["CH3" => 1, "CH2" => 1, "CH" => 1, "OH (P)" => 1, "OH (S)" => 1])

julia> model = UNIFAC(["Ethanol",(component,groups)])

ERROR: MissingException: Missing values exist ∈ single parameter Tc: ["CC(CO)O"].
Stacktrace:
  [1] SingleMissingError(param::Clapeyron.SingleParameter; all::Any)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/database/database_rawparam.jl:324
  [2] SingleMissingError(param::Clapeyron.SingleParameter)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/database/database_rawparam.jl:317
  [3] is_valid_param(param::Clapeyron.SingleParameter, options::Any)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/database/database_rawparam.jl:304
  [4] getparams(components::Vector{String}, locations::Vector{String}, options::ParamOptions{Vector{String}, Vector{String}})
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/database/database.jl:223
  [5] #getparams#126
    @ ~/.julia/packages/Clapeyron/pUKt5/src/database/database.jl:211 [inlined]
  [6] getparams
    @ ~/.julia/packages/Clapeyron/pUKt5/src/database/database.jl:179 [inlined]
  [7] PR(components::Vector{…}; idealmodel::Type, alpha::Type, mixing::Type, activity::Nothing, translation::Type, userlocations::Vector{…}, ideal_userlocations::Vector{…}, alpha_userlocations::Vector{…}, mixing_userlocations::Vector{…}, activity_userlocations::Vector{…}, translation_userlocations::Vector{…}, reference_state::Nothing, verbose::Bool)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/models/cubic/PR/PR.jl:109
  [8] init_model(::Type{PR}, components::Vector{String}, userlocations::Vector{String}, verbose::Bool, reference_state::Nothing)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/utils/macros.jl:511
  [9] init_model(::Type{PR}, components::Vector{String}, userlocations::Vector{String}, verbose::Bool)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/utils/macros.jl:505
 [10] init_puremodel(model::Type, components::Vector{String}, userlocations::Vector{String}, verbose::Bool)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/models/utility/EoSVectorParam.jl:34
 [11] UNIFAC(components::Vector{…}; puremodel::Type, userlocations::Vector{…}, group_userlocations::Vector{…}, pure_userlocations::Vector{…}, verbose::Bool, reference_state::Nothing)
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/models/Activity/UNIFAC/UNIFAC.jl:189
 [12] UNIFAC(components::Vector{Any})
    @ Clapeyron ~/.julia/packages/Clapeyron/pUKt5/src/models/Activity/UNIFAC/UNIFAC.jl:169
 [13] top-level scope
    @ REPL[5]:1
Some type information was truncated. Use `show(err)` to see complete types.

[Tiger2Wings]

julia> (component2,groups) = get_groups_from_name("Phenylethanol",UNIFACGroups)
("Phenylethanol", ["CH2" => 1, "OH (P)" => 1, "ACH" => 5, "ACCH2" => 1])

julia> model = UNIFAC(["Ethanol",(component2,groups)])
ERROR: MissingException: Missing values exist ∈ single parameter Tc: ["Phenylethanol"].

Another ERROR, "Phenylethanol", could it be parameter Tc database related? Smiles and names that not in the database lead to ERROR: MissingException: Missing values exist ∈ single parameter Tc

[longemen3000]

hello,

For the first error (ERROR: MissingException: Missing values exist ∈ single parameter Tc: ["CC(Cc1ccc(cc1)C(C(=O)O)C)C"].), it means that there is no component in the critical database with name "CC(Cc1ccc(cc1)C(C(=O)O)C)C. the critical database is called because we use the Peng-Robinson equation of state as the default pure model for UNIFAC. if you are only modeling in low pressures and moderate temps, you can just use an ideal gas model instead:

julia> component,groups = ("CC(Cc1ccc(cc1)C(C(=O)O)C)C", ["COOH" => 1, "CH3" => 3, "CH" => 1, "ACH" => 4, "ACCH2" => 1, "ACCH" => 1])
("CC(Cc1ccc(cc1)C(C(=O)O)C)C", ["COOH" => 1, "CH3" => 3, "CH" => 1, "ACH" => 4, "ACCH2" => 1, "ACCH" => 1])

julia> model = UNIFAC(["water",(component,groups)],puremodel = BasicIdeal)
UNIFAC{BasicIdeal} with 2 components:
 "water": "H2O" => 1
 "CC(Cc1ccc(cc1)C(C(=O)O)C)C": "COOH" => 1, "CH3" => 3, "CH" => 1, "ACH" => 4, "ACCH2" => 1, "ACCH" => 1
Group Type: UNIFACDortmund
Contains parameters: A, B, C, R, Q

julia> c2,g2 = ("CC(CO)O", ["CH3" => 1, "CH2" => 1, "CH" => 1, "OH (P)" => 1, "OH (S)" => 1])
("CC(CO)O", ["CH3" => 1, "CH2" => 1, "CH" => 1, "OH (P)" => 1, "OH (S)" => 1])

julia> model = UNIFAC(["Ethanol",(c2,g2)],puremodel = BasicIdeal)
UNIFAC{BasicIdeal} with 2 components:
 "Ethanol": "CH2" => 1, "CH3" => 1, "OH (P)" => 1
 "CC(CO)O": "CH3" => 1, "CH2" => 1, "CH" => 1, "OH (P)" => 1, "OH (S)" => 1
Group Type: UNIFACDortmund
Contains parameters: A, B, C, R, Q

on the error with phenylethanol, you can try with 1-phenylethanol, that name is in the database

julia> c1 = Clapeyron.cas("1-phenylethanol") #gets a cas from a name
1-element Vector{String}:
 "98-85-1"

julia> Clapeyron.by_cas(c1) #gets a name from a cas.
1-element Vector{String}:
 "1-phenylethanol"

julia> PR("1-phenylethanol")
PR{BasicIdeal, PRAlpha, NoTranslation, vdW1fRule} with 1 component:
 "1-phenylethanol"
Contains parameters: a, b, Tc, Pc, Mw