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Search for Species Data by Structure Classification

Please follow the following steps search for species by structure subgroups. If you are searching for the first time, please read the notes provided below.



  5. Select the desired units for thermodynamic data:
  6. Select the desired type(s) of data:
    Thermodynamic Data Other Data
     
     
  7. Select values for the following sets of functional groups:

    Bond Types

    GroupNumber
    Required
    C-C single bond C-C single bond
    C-C double bond C-C double bond
    C-C triple bond C-C triple bond
    C-C resonant bond C-C resonant bond
    C-F single bond C-F single bond
    C-Cl single bond C-Cl single bond
    C-Br single bond C-Br single bond
    C-I single bond C-I single bond
    C-Si single bond C-Si single bond
    C-Si double bond C-Si double bond
    Carbonyl bond Carbonyl bond

    Simple Alkane Groups

    GroupNumber
    Required
    Methyl Methyl group
    Ethyl Ethyl group
    n-Propyl n-Propyl group
    Isopropyl Isopropyl group
    n-Butyl n-Butyl group
    Secondary butyl Secondary butyl group
    Tertiary butyl Tertiary butyl group
    Tertiary carbon Tertiary carbon group

    Fully Specified Rings

    GroupNumber
    Required
    Cyclopropane Cyclopropane ring
    Cyclobutane Cyclobutane ring
    Cyclopentane Cyclopentane ring
    Cyclohexane Cyclohexane ring
    Cycloheptane Cycloheptane ring
    Cyclooctane Cyclooctane ring
    Benzene Benzene ring
    Pyrrolidine Pyrrolidine ring
    Pyrrole Pyrrole ring
    Piperidine Piperidine ring
    Pyridine Pyridine ring
    Piperazine Piperazine ring
    Pyrazine Pyrazine ring

    Carbon Rings

    GroupNumber
    Required
    3 carbon 3 carbon ring
    4 carbon 4 carbon ring
    5 carbon 5 carbon ring
    6 carbon 6 carbon ring
    7 carbon 7 carbon ring
    8 carbon 8 carbon ring

    Generic Rings

    GroupNumber
    Required
    3 member 3 member ring
    4 member 4 member ring
    5 member 5 member ring
    6 member 6 member ring
    7 member 7 member ring
    8 member 8 member ring

    Oxygen Containing Groups

    GroupNumber
    Required
    Alcohol Alcohol group
    Phenol Phenol group
    Aldehyde Aldehyde group
    Carboxylic acid Carboxylic acid group
    Carbonate Carbonate group
    Ether Ether group
    Ketone Ketone group
    Ester Ester group
    Epoxide Epoxide group

    Nitrogen Containing Groups

    GroupNumber
    Required
    Amide Amide group
    Amine Amine group
    Azide Azide group
    Nitrile Nitrile group
    Nitro Nitro group
    Amino acid Amino acid group

    Sulfur Containing Groups

    GroupNumber
    Required
    Sulfonate Sulfonate group
    Sulfone Sulfone group
    Sulfonic acid Sulfonic acid group
    Thiol Thiol group
    Thione Thione group

    Silicon Containing Groups

    GroupNumber
    Required
    Silyl Silyl group


Notes