Species in FFCM-2
The table below lists all 96 species considered in FFCM-2, and their chemical structures.
FFCM-2 consists of 96 species and 1054 reactions for foundational fuels up to C4 chemistry. The reaction kinetics of aromatics (benzene and toluene) is not currently considered. The table below lists the species symbol, chemical name, the CAS number, and the IUPAC International Chemical Identifier (InChI) for each species in the model.
- Species: species symbol used in the reaction model,
- Chemical Name: the chemical name of the correpsonding species,
- CAS Number: a unique identification number assigned by the Chemical Abstracts Service (CAS),
- IUPAC Standard InChI: a structure-based International Chemical Identifier, originally developed by IUPAC.
| Species | Chemical Name | CAS Number | IUPAC Standard InChI |
|---|---|---|---|
| H | Hydrogen atom | 12385-13-6 | InChI=1S/H |
| H2 | Hydrogen | 1333-74-0 | InChI=1S/H2/h1H |
| O | Oxygen atom | 17778-80-2 | InChI=1S/O |
| O2 | Oxygen | 7782-44-7 | InChI=1S/O2/c1-2 |
| OH | Hydroxyl radical | 3352-57-6 | InChI=1S/HO/h1H |
| H2O | Water | 7732-18-5 | InChI=1S/H2O/h1H2 |
| HO2 | Hydroperoxy radical | 3170-83-0 | InChI=1S/HO2/c1-2/h1H |
| H2O2 | Hydrogen peroxide | 7722-84-1 | InChI=1S/H2O2/c1-2/h1-2H |
| HE | Helium | 7440-59-7 | InChI=1S/He |
| AR | Argon | 7440-37-1 | InChI=1S/Ar |
| N2 | Nitrogen | 7727-37-9 | InChI=1S/N2/c1-2 |
| C | Carbon atom | 7440-44-0 | InChI=1S/C |
| CH | Methylidyne | 3315-37-5 | InChI=1S/CH/h1H |
| CH2 | Methylene radical triplet | 2465-56-7 | InChI=1S/CH2/h1H2 |
| CH2(S) | Methylene radical singlet | 2465-56-7 | SINGLET_InChI=1S/CH2/h1H2 |
| CH3 | Methyl radical | 2229-07-4 | InChI=1S/CH3/h1H3 |
| CH4 | Methane | 74-82-8 | InChI=1S/CH4/h1H4 |
| CO | Carbon monoxide | 630-08-0 | InChI=1S/CO/c1-2 |
| CO2 | Carbon dioxide | 124-38-9 | InChI=1S/CO2/c2-1-3 |
| HCO | Formyl radical | 2597-44-6 | InChI=1S/CHO/c1-2/h1H |
| CH2O | Formaldehyde | 50-00-0 | InChI=1S/CH2O/c1-2/h1H2 |
| CH2OH | Hydroxymethyl radical | 2597-43-5 | InChI=1S/CH3O/c1-2/h2H,1H2 |
| CH3O | Methoxy radical | 2143-68-2 | InChI=1S/CH3O/c1-2/h1H3 |
| CH3OH | Methanol | 67-56-1 | InChI=1S/CH4O/c1-2/h2H,1H3 |
| C2H | Ethynyl radical | 2122-48-7 | InChI=1S/C2H/c1-2/h1H |
| C2H2 | Acetylene | 74-86-2 | InChI=1S/C2H2/c1-2/h1-2H |
| C2H3 | Vinyl radical | 2669-89-8 | InChI=1S/C2H3/c1-2/h1H,2H2 |
| C2H4 | Ethylene | 74-85-1 | InChI=1S/C2H4/c1-2/h1-2H2 |
| C2H5 | Ethyl radical | 2025-56-1 | InChI=1S/C2H5/c1-2/h1H2,2H3 |
| C2H6 | Ethane | 74-84-0 | InChI=1S/C2H6/c1-2/h1-2H3 |
| HCCO | Ketenyl radical | 51095-15-9 | InChI=1S/C2HO/c1-2-3/h1H |
| CH2CO | Ketene | 463-51-4 | InChI=1S/C2H2O/c1-2-3/h1H2 |
| CH2CHO | Vinoxy radical | 6912-06-7 | InChI=1S/C2H3O/c1-2-3/h2H,1H2 |
| CH3CHO | Acetaldehyde | 75-07-0 | InChI=1S/C2H4O/c1-2-3/h2H,1H3 |
| CH3CO | Acetyl radical | 3170-69-2 | InChI=1S/C2H3O/c1-2-3/h1H3 |
| H2CC | Vinylidene | 2143-69-3 | InChI=1S/C2H2/c1-2/h1H2 |
| CH3O2 | Methyldioxy radical | 2143-58-0 | InChI=1S/CH3O2/c1-3-2/h1H3 |
| CH3OOH | Methyl hydroperoxide | 3031-73-0 | InChI=1S/CH4O2/c1-3-2/h2H,1H3 |
| C2H5O2 | Ethyldioxy radical | 3170-61-4 | InChI=1S/C2H5O2/c1-2-4-3/h2H2,1H3 |
| C2H5OOH | Ethyl hydroperoxide | 3031-74-1 | InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3 |
| C2H2OH | 2-Hydroxyvinyl radical | N/A | InChI=1S/C2H3O/c1-2-3/h1-3H |
| C2H3OH | Ethenol | 557-75-5 | InChI=1S/C2H4O/c1-2-3/h2-3H,1H2 |
| C2H4O | Acetaldehyde | 75-07-0 | InChI=1S/C2H4O/c1-2-3/h2H,1H3 |
| C2H5OH | Ethanol | 64-17-5 | InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 |
| C2H4OH | CH2CH2OH | 4422-54-2 | InChI=1S/C2H5O/c1-2-3/h3H,1-2H2 |
| CH3CHOH | 1-Hydroxyethyl radical | 2348-46-1 | InChI=1S/C2H5O/c1-2-3/h2-3H,1H3 |
| C3H8 | Propane | 74-98-6 | InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 |
| NC3H7 | Propyl radical | 2143-61-5 | InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 |
| IC3H7 | Isopropyl radical | 2025-55-0 | InChI=1S/C3H7/c1-3-2/h3H,1-2H3 |
| C3H6 | Propene | 115-07-1 | InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 |
| C3H5 | Allyl radical | 1981-80-2 | InChI=1S/C3H5/c1-3-2/h3H,1-2H2 |
| CH3CCH2 | Isopropenyl radical | N/A | InChI=1S/C3H5/c1-3-2/h1H2,2H3 |
| AC3H4 | Allene | 463-49-0 | InChI=1S/C3H4/c1-3-2/h1-2H2 |
| PC3H4 | Propyne | 74-99-7 | InChI=1S/C3H4/c1-3-2/h1H,2H3 |
| C3H3 | Propargyl radical | 2932-78-7 | InChI=1S/C3H3/c1-3-2/h1H,2H2 |
| C2H5CHO | Propanal | 123-38-6 | InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 |
| CH3COCH3 | Acetone | 67-64-1 | InChI=1S/C3H6O/c1-3(2)4/h1-2H3 |
| CH3COCH2 | 2-Oxopropyl | 3122-07-4 | InChI=1S/C3H5O/c1-3(2)4/h1H2,2H3 |
| C2H3CHO | 2-Propenal | 107-02-8 | InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 |
| C3H5OH | 2-Propen-1-ol | 107-18-6 | InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 |
| NC3H7O2 | Propyldioxy | 42953-38-8 | InChI=1S/C3H7O2/c1-2-3-5-4/h2-3H2,1H3 |
| NC3H7OOH | Propylhydroperoxide | 6068-96-8 | InChI=1S/C3H8O2/c1-2-3-5-4/h4H,2-3H2,1H3 |
| IC3H7O2 | Isopropylperoxy | N/A | InChI=1S/C3H7O2/c1-3(2)5-4/h3H,1-2H3 |
| IC3H7OOH | 2-Hydroperoxypropane | 3031-75-2 | InChI=1S/C3H8O2/c1-3(2)5-4/h3-4H,1-2H3 |
| C4H2 | 1,3-Butadiyne | 460-12-8 | InChI=1S/C4H2/c1-3-4-2/h1-2H |
| NC4H3 | 1-Butene-3-yne-4-yl radical | N/A | InChI=1S/C4H3/c1-3-4-2/h3H,1H2 |
| IC4H3 | Butatrienyl radical | 22112-56-7 | InChI=1S/C4H3/c1-3-4-2/h1H,2H2 |
| C4H4 | 1-Buten-3-yne | 689-97-4 | InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2 |
| NC4H5 | 1-Butynylradical | N/A | InChI=1S/C4H5/c1-3-4-2/h3H2,1H3 |
| IC4H5 | 1-Butyn-3-yl radical | 3315-42-2 | InChI=1S/C4H5/c1-3-4-2/h1,4H,2H3 |
| C4H5-2 | But-2-yn-1-yl radical | 82252-88-8 | InChI=1S/C4H5/c1-3-4-2/h1H2,2H3 |
| C4H6 | 1,3-Butadiene | 106-99-0 | InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 |
| C4H612 | 1,2-Butadiene | 590-19-2 | InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3 |
| C4H6-2 | 2-Butyne | 503-17-3 | InChI=1S/C4H6/c1-3-4-2/h1-2H3 |
| C4H7 | 2-Butenyl radical | 65338-31-0 | InChI=1S/C4H7/c1-3-4-2/h3-4H,1H2,2H3 |
| IC4H7 | 2-Methylallyl radical | 15157-95-6 | InChI=1S/C4H7/c1-4(2)3/h1-2H2,3H3 |
| IC4H7-1 | iso-Butyl vinylic radical | N/A | InChI=1S/C4H7/c1-4(2)3/h1H,2-3H3 |
| C4H81 | 1-Butene | 106-98-9 | InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 |
| C4H82 | 2-Butene | 107-01-7 | InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3 |
| IC4H8 | iso-Butene | 115-11-7 | InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3 |
| NC4H9 | 1-Butyl radical | 2492-36-6 | InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3 |
| SC4H9 | 2-Butyl radical | 2348-55-2 | InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3 |
| IC4H9 | iso-Butyl radical | 4630-45-9 | InChI=1S/C4H9/c1-4(2)3/h4H,1H2,2-3H3 |
| TC4H9 | tert-Butyl radical | 1605-73-8 | InChI=1S/C4H9/c1-4(2)3/h1-3H3 |
| C4H10 | Butane | 106-97-8 | InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 |
| IC4H10 | iso-Butane | 75-28-5 | InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 |
| H2C4O | Butatrienone | 63766-91-6 | InChI=1S/C4H2O/c1-2-3-4-5/h1H2 |
| CH2CHCHCHO | N/A | N/A | InChI=1S/C4H5O/c1-2-3-4-5/h2-4H,1H2 |
| CH3CHCHCO | 1-Methyl-3-oxoallyl radical | N/A | InChI=1S/C4H5O/c1-2-3-4-5/h2-3H,1H3 |
| CH3CHCHCHO | 2-Butenal | 4170-30-3 | InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3 |
| C3H7CHO | Butanal | 123-72-8 | InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 |
| IC3H7CHO | 2-Methylpropanal | 78-84-2 | InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 |
| C2H5COCH3 | Ethyl methyl ketone | 78-93-3 | InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 |
| C2H3COCH3 | Methyl vinyl ketone | 78-94-4 | InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3 |
| OH* | Hydroxyl radical excited (${\rm A}^2\Sigma^+$) | 3352-57-6 | EXCITED_InChI=1S/HO/h1H |
| CH* | Methylidyne excited (${\rm A}^2\Delta$) | 3315-37-5 | EXCITED_InChI=1S/CH/h1H |
Note:
- 2-Butene is a thermal cis/trans average.