*HEAD
 ---------- N - HEXAN ----------
 SEE: EBERT,EDERER,ISBARN,NOWAK: THE THERMAL DECOMPOSITION OF N-HEXANE,
      KINETICS,MECHANISM, AND SIMULATION.
      UNIVERSITY OF HEIDELBERG TECHN. REP. NO. 109, (1980)
          ---  DATE OF LATEST CHANGE:  APRIL 27, '82  ---
*ELEMENTS
 H 1.008
 C 12.011
*SPECIES
 H            H 1
 CH3          C 1   H 3
 C2H3         C 2   H 3
 C2H5         C 2   H 5
 C3H5         C 3   H 5
 1-C3H7       C 3   H 7
 2-C3H7       C 3   H 7
 1-M-AL       C 4   H 7
 3-BEN        C 4   H 7
 1-C4H9       C 4   H 9
 2-C4H9       C 4   H 9
 I-C4H9       C 4   H 9
 4-PEN        C 5   H 9
 1-M-BEN      C 5   H 9
 1-E-AL       H 9   C 5
 1-C5H11      C 5   H 11
 2-C5H11      C 5   H 11
 3-C5H11      C 5   H 11
 2-M-B        H 11 C 5
 1-M-PEN      C 6   H 11
 1-E-BEN      C 6  H 11
 1-C6H13       C 6 H  13
 2-C6H13       C 6 H 13
 3-C6H13      C 6 H 13
 2-M-P        C 6 H 13
 2-E-B        C 6 H 13
 2-E-P        C 7 H 15
 4-C7H15      C 7 H 15
 H2           H 2
 CH4          C 1 H 4
 C2H6         C 2 H 6
 C2H4         C 2 H 4
 C2H2         C 2 H 2
 C3H8         C 3 H 8
 C3H6         C 3 H 6
 C3H4         C 3 H 4
 C4H10        C 4 H 10
 1-C4H8       C 4 H 8
 I-C4H8       C 4 H 8
 C4H6         C 4 H 6
 1-C5H10      C 5 H 10
 3-M-C4H8     C 5 H 10
 C5H8         C 5 H 8
 3-M-C5H10    C 6 H 12
 C6H10        C 6 H 10
*C
*C
*C  TO ALLOW CONVERSION TO MASS FRACTION SET ARTIFICAL ELEMENT
*C  COMPOSITION
 TEER                         C 5 H 5
*C
*C
 CH           C 6 H 10
 MCH          C 7 H 12
 ECH          C 8 H 14
 VCH          C 8 H 12
 CHD          C 6 H 8
 MCHD         C 7 H 10
 ECHD         C 8 H 12
 VCHD         C 8 H 10
 BENZOL       C 6 H 6
 TOLUOL       C 7 H 8
 E-BENZOL     C 8 H 10
 STYROL       C 8 H 8
C6H14         C 6 H 14
*REACTION SYSTEM
 CH4 => H + CH3   (15.3,104000)
C2H6               =>   H + C2H5            (16.0, 98000)
C2H6               =>   CH3 + CH3           (16.6, 88000)
C3H8               =>   H + 1-C3H7          (16.0, 98000)
C3H8               =>   CH3 + C2H5          (16.3, 85000)
C4H10              =>   CH3 + 1-C3H7        (16.3, 85000)
C4H10              =>   C2H5 + C2H5         (16.3, 81400)
C6H14              =>   CH3 + 1-C5H11       (17.2, 85400)
C6H14              =>   C2H5 + 1-C4H9       (16.5, 82400)
C6H14              =>   1-C3H7 + 1-C3H7     (16.1, 82400)
C2H4               =>   H + C2H3            (13.0, 108000)
C3H6               =>   H + C3H5            (15.0, 88000)
C3H6               =>   CH3 + C2H3          (15.5, 89000)
1-C4H8             =>   CH3 + C3H5          (16.0, 74000)
I-C4H8             =>   H +  1-M-AL         (16.0, 90000)
1-C5H10            =>   C2H5 + C3H5         (16.6, 74800)
3-M-C4H8           =>   CH3 + 1-M-AL        (16.5, 78700)
3-M-C5H10          =>   C2H5 + 1-M-AL       (16.5, 77000)
3-M-C5H10          =>   C2H3 + 2-C4H9       (16.5, 77000)
C4H6               =>   C2H3 + C2H3         (15.5, 70500)
C5H8               =>   C2H3 + C3H5         (15.7, 72800)
C6H10              =>   C3H5 + C3H5         (15.7, 72800)
*C
*C   HYDROGEN ABSTRACTION
*C
H + CH4            =>   H2 + CH3            (11.1, 12600)
H + C2H6           =>   H2 + C2H5           (11.1,  9700)
H + C3H8           =>   H2 + 1-C3H7         (11.1,  9700)
H + C3H8           =>   H2 + 2-C3H7         (11.0,  8300)
H + C4H10          =>   H2 + 1-C4H9         (11.1,  9700)
H + C4H10          =>   H2 + 2-C4H9         (11.0,  8400)
H + C6H14          =>   H2 + 1-C6H13        (11.0,  9700)
H + C6H14          =>   H2 + 2-C6H13        (10.7,  8400)
H + C6H14          =>   H2 + 3-C6H13        (10.4,  8400)
H + C2H4           =>   H2 + C2H3           ( 8.5,  4500)
H + C3H6           =>   H2 + C3H5           ( 8.5,  4500)
H + 1-C4H8         =>   H2 + 1-M-AL         ( 8.5,  4500)
H + 1-C4H8         =>   H2 + 3-BEN          ( 9.1, 11600)
H + 1-C5H10        =>   H2 + 1-E-AL         ( 7.7,  4500)
H + 1-C5H10        =>   H2 + 1-M-BEN        ( 8.5, 11000)
H + 1-C5H10        =>   H2 + 4-PEN          ( 9.0, 11600)
CH3 + H2           =>   CH4 + H             ( 9.5, 10200)
CH3 + CH4          =>   CH4 + CH3           ( 8.6, 14000)
CH3 + C2H6         =>   CH4 + C2H5          ( 9.0, 10600)
CH3 + C3H8         =>   CH4 + 1-C3H7        ( 9.0, 11500)
CH3 + C3H8         =>   CH4 + 2-C3H7        ( 8.9, 10100)
CH3 + C4H10        =>   CH4 + 1-C4H9        ( 9.1, 11600)
CH3 + C4H10        =>   CH4 + 2-C4H9        ( 8.9,  9500)
CH3 + C6H14        =>   CH4 + 1-C6H13       ( 9.1, 11600)
CH3 + C6H14        =>   CH4 + 2-C6H13       ( 8.9,  9500)
CH3 + C6H14        =>   CH4 + 3-C6H13       ( 8.6,  9500)
CH3 + C2H4         =>   CH4 + C2H3          ( 8.6,  8000)
CH3 + C3H6         =>   CH4 + C3H5          ( 7.3,  4500)
CH3 + 1-C4H8       =>   CH4 + 1-M-AL        ( 7.3,  4500)
CH3 + 1-C4H8       =>   CH4 + 3-BEN         ( 9.0, 11600)
CH3 + 1-C5H10      =>   CH4 + 1-E-AL        ( 7.7,  4500)
CH3 + 1-C5H10      =>   CH4 + 1-M-BEN       ( 8.9,  9500)
CH3 + 1-C5H10      =>   CH4 + 4-PEN         ( 9.1, 11600)
C2H5 + H2          =>   C2H6 + H            ( 8.5, 10800)
C2H5 + CH4         =>   C2H6 + CH3          ( 8.0, 11000)
C2H5 + C2H6        =>   C2H6 + C2H5         ( 9.0, 11500)
C2H5 + C3H8        =>   C2H6 + 1-C3H7       ( 9.1, 12600)
C2H5 + C3H8        =>   C2H6 + 2-C3H7       ( 8.9, 10400)
C2H5 + C4H10       =>   C2H6 + 1-C4H9       ( 9.3, 12600)
C2H5 + C4H10       =>   C2H6 + 2-C4H9       ( 8.65,10400)
C2H5 + C6H14       =>   C2H6 + 1-C6H13      ( 8.0, 12600)
C2H5 + C6H14       =>   C2H6 + 2-C6H13      ( 8.0, 10400)
C2H5 + C6H14       =>   C2H6 + 3-C6H13      ( 7.7, 10400)
C2H5 + C2H4        =>   C2H6 + C2H3         ( 8.5, 11000)
C2H5 + C3H6        =>   C2H6 + C3H5         ( 7.3,  4500)
C2H5 + 1-C4H8      =>   C2H6 + 1-M-AL       ( 7.3,  4500)
C2H5 + 1-C4H8      =>   C2H6 + 3-BEN        ( 9.0, 11600)
C2H5 + 1-C5H10     =>   C2H6 + 1-E-AL       ( 7.3,  4500)
C2H5 + 1-C5H10     =>   C2H6 + 1-M-BEN      ( 8.7,  9800)
C2H5 + 1-C5H10     =>   C2H6 + 4-PEN        ( 8.4,  9800)
1-C3H7 + H2        =>   C3H8 + H            ( 9.8, 14600)
1-C3H7 + CH4       =>   C3H8 + CH3          ( 8.3, 15000)
1-C3H7 + C2H6      =>   C3H8 + C2H5         ( 8.0, 10000)
1-C3H7 + C3H8      =>   C3H8 + 2-C3H7       ( 8.0, 10000)
1-C3H7 + C4H10     =>   C3H8 + 2-C4H9       ( 8.3, 10200)
1-C3H7 + C6H14     =>   C3H8 + 1-C6H13      ( 8.0, 12600)
1-C3H7 + C6H14     =>   C3H8 + 2-C6H13      ( 8.0, 10400)
1-C3H7 + C6H14     =>   C3H8 + 3-C6H13      ( 7.7, 10400)
1-C3H7 + C2H4      =>   C3H8 + C2H3         ( 8.0, 15000)
1-C3H7 + C3H6      =>   C3H8 + C3H5         ( 8.0,  9200)
C2H3 + H2          =>   C2H4 + H            ( 9.9,  7400)
C2H3 + CH4         =>   C2H4 + CH3          ( 9.0, 16000)
C2H3 + C2H6        =>   C2H4 + C2H5         ( 9.0, 16000)
C2H3 + C3H8        =>   C2H4 + 1-C3H7       ( 9.5, 18800)
C2H3 + C3H8        =>   C2H4 + 2-C3H7       ( 9.0, 16200)
C2H3 + C4H10       =>   C2H4 + 1-C4H9       ( 9.0, 18800)
C2H3 + C4H10       =>   C2H4 + 2-C4H9       ( 8.9, 16800)
C2H3 + C6H14       =>   C2H4 + 1-C6H13      ( 9.0, 18000)
C2H3 + C6H14       =>   C2H4 + 2-C6H13      ( 8.9, 16800)
C2H3 + C6H14       =>   C2H4 + 3-C6H13      ( 8.9, 16800)
C2H3 + C3H6        =>   C2H4 + C3H5         ( 9.5, 14500)
C2H3 + 1-C4H8      =>   C2H4 + 1-M-AL       ( 8.0, 13000)
C2H3 + 1-C5H10     =>   C2H4 + 1-E-AL       ( 9.0, 13000)
C2H3 + 1-C5H10     =>   C2H4 + 1-M-BEN      ( 9.0, 16000)
C2H3 + 1-C5H10     =>   C2H4 + 4-PEN        ( 9.0, 16000)
C3H5 + H2          =>   C3H6 + H            ( 9.9,  7400)
C3H5 + CH4         =>   C3H6 + CH3          ( 9.0, 16000)
C3H5 + C2H6        =>   C3H6 + C2H5         ( 9.0, 16000)
C3H5 + C3H8        =>   C3H6 + 1-C3H7       ( 9.0, 18800)
C3H5 + C3H8        =>   C3H6 + 2-C3H7       ( 8.9, 16200)
C3H5 + C4H10       =>   C3H6 + 1-C4H9       ( 8.6, 18800)
C3H5 + C4H10       =>   C3H6 + 2-C4H9       ( 8.9, 16800)
C3H5 + C6H14       =>   C3H6 + 1-C6H13      ( 8.6, 18800)
C3H5 + C6H14       =>   C3H6 + 2-C6H13      ( 8.9, 16800)
C3H5 + C6H14       =>   C3H6 + 3-C6H13      ( 8.9, 16800)
C3H5 + C2H4        =>   C3H6 + C2H3         ( 9.5, 18000)
C3H5 + C3H6        =>   C3H6 + C3H5         ( 9.0, 14500)
C3H5 + 1-C4H8      =>   C3H6 + 1-M-AL       ( 7.9, 13500)
C3H5 + 1-C5H10     =>   C3H6 + 1-E-AL       ( 9.0, 10500)
C3H5 + 1-C5H10     =>   C3H6 + 1-M-BEN      ( 9.0, 13500)
C3H5 + 1-C5H10     =>   C3H6 + 4-PEN        ( 9.0, 13500)
H + C2H4           =>   C2H5                (10.6,  1600)
H + C3H6           =>   1-C3H7              ( 9.9,  2900)
H + C3H6           =>   2-C3H7              ( 9.9,  1200)
H + 1-C4H8         =>   1-C4H9              ( 9.9,  2000)
H + 1-C4H8         =>   2-C4H9              ( 9.9,   500)
H + 1-C5H10        =>   1-C5H11             ( 9.9,  2000)
H + 1-C5H10        =>   2-C5H11             ( 9.9,   500)
H + C2H2           =>   C2H3                (10.6,  1300)
CH3 + C2H4         =>   1-C3H7              ( 8.5,  7800)
CH3 + C3H6         =>   2-C4H9              ( 8.5,  7400)
CH3 + C3H6         =>   I-C4H9              ( 8.5,  9100)
CH3 + 1-C4H8       =>   3-C5H11             ( 8.3,  7200)
CH3 + 1-C4H8       =>   2-M-B               ( 8.3,  9200)
CH3 + 1-C5H10      =>   3-C6H13             ( 8.3,  7200)
CH3 + 1-C5H10      =>   2-M-P               ( 8.3,  9100)
CH3 + C2H2         =>   C3H5                ( 7.4,  7700)
C2H5 + C2H4        =>   1-C4H9              ( 7.3,  7600)
C2H5 + C3H6        =>   2-C5H11             ( 7.1,  7500)
C2H5 + C3H6        =>   2-M-B               ( 7.1,  9200)
C2H5 + 1-C4H8      =>   3-C6H13             ( 7.1,  7500)
C2H5 + 1-C4H8      =>   2-E-B               ( 7.1,  9200)
C2H5 + 1-C5H10     =>   4-C7H15             ( 7.1,  7500)
C2H5 + 1-C5H10     =>   2-E-P               ( 7.1,  9300)
C2H5 + C2H2        =>   1-M-AL              ( 7.4,  7000)
1-C3H7 + C2H4      =>   1-C5H11             ( 7.4,  8000)
1-C3H7 + C3H6      =>   2-C6H13             ( 9.1,  8600)
C2H3 + C2H4        =>   3-BEN               ( 7.0,  8000)
C2H3 + C3H6        =>   1-M-BEN             ( 7.0,  8000)
C2H3 + 1-C4H8      =>   1-E-BEN             ( 7.0,  8000)
C3H5 + C2H4        =>   4-PEN               ( 7.7,  8000)
C3H5 + C3H6        =>   1-M-PEN             ( 7.0,  8000)
1-C5H11            =>   2-C5H11             (11.0, 20000)
2-C5H11            =>   1-C5H11             (11.1, 22900)
1-C6H13            =>   2-C6H13             (11.0, 13700)
2-C6H13            =>   1-C6H13             (11.1, 16600)
1-C6H13            =>   3-C6H13             (11.0, 20000)
3-C6H13            =>   1-C6H13             (11.1, 22900)
C2H5               =>   H + C2H4            (13.9, 41700)
1-C3H7             =>   H + C3H6            (13.2, 38000)
1-C3H7             =>   CH3 + C2H4          (13.2, 32000)
2-C3H7             =>   H + C3H6            (13.6, 40300)
1-C4H9             =>   H + 1-C4H8          (13.0, 38000)
1-C4H9             =>   C2H5 + C2H4         (13.6, 29000)
 1-C4H9             =>   C3H6 + CH3          (12.1, 27100)
2-C4H9             =>   H + 1-C4H8          (13.3, 39800)
2-C4H9             =>   CH3 + C3H6          (13.4, 31900)
I-C4H9             =>   H + I-C4H8          (13.7, 36600)
I-C4H9             =>   CH3 + C3H6          (13.9, 33000)
1-C5H11            =>   1-C3H7 + C2H4       (12.6, 28700)
2-C5H11            =>   C2H5 + C3H6         (12.6, 27900)
3-C5H11            =>   CH3 + 1-C4H8        (13.5, 31500)
2-M-B              =>   CH3 + 1-C4H8        (13.5, 31500)
2-M-B              =>   C2H5 + C3H6         (12.5, 27900)
1-C6H13            =>   1-C4H9 + C2H4       (12.6, 27900)
2-C6H13            =>   1-C3H7 + C3H6       (12.6, 27900)
3-C6H13            =>   C2H5 + 1-C4H8       (12.6, 27900)
3-C6H13            =>   CH3 + 1-C5H10       (13.4, 31500)
2-M-P              =>   1-C3H7 + C3H6       (12.5, 27900)
2-E-B              =>   C2H5 + 1-C4H8       (12.5, 27900)
4-C7H15            =>   C2H5 + 1-C5H10      (12.5, 27900)
2-E-P              =>   C2H5 + 1-C5H10      (12.5, 27900)
2-E-P              =>   1-C3H7 + 1-C4H8     (12.5, 27900)
C2H3               =>   H + C2H2            ( 9.0, 31500)
C3H5               =>   CH3 + C2H2          (10.5, 36200)
1-M-AL             =>   H + C4H6            (14.8, 49300)
1-M-AL             =>   C2H3 + C2H4         (13.7, 38000)
3-BEN              =>   C2H3 + C2H4         (13.0, 34000)
1-E-AL             =>   CH3 + C4H6          (13.0, 32000)
1-M-BEN            =>   C2H3 + C3H6         (13.0, 34000)
4-PEN              =>   C3H5 + C2H4         (13.0, 34000)
1-M-PEN            =>   C3H5 + C3H6         (13.5, 26000)
1-E-BEN            =>   CH3 + C5H8          (13.0, 34000)
H + H              =>   H2                  ( 9.0,   0.0)
H + C2H3           =>   C2H4                (10.0,   0.0)
H + C3H5           =>   C3H6                (10.3,   0.0)
CH3 + CH3          =>   C2H6                (10.7,   0.0)
CH3 + C2H5         =>   C3H8                (10.5,   0.0)
CH3 + C2H3         =>   C3H6                (10.0,   0.0)
CH3 + C3H5         =>   1-C4H8              (10.3,   0.0)
CH3 + 1-M-AL       =>   3-M-C4H8            ( 9.5,   0.0)
CH3 + 1-E-AL       =>   3-M-C5H10           ( 9.5,   0.0)
C2H5 + C2H5        =>   C4H10               ( 9.6,   0.0)
C2H5 + C2H3        =>   1-C4H8              ( 9.0,   0.0)
C2H5 + C3H5        =>   1-C5H10             ( 9.5,   0.0)
C2H5 + 1-M-AL      =>   3-M-C5H10           ( 9.0,   0.0)
C2H5 + 1-E-AL      =>   TEER                ( 9.0,   0.0)
1-C3H7 + 1-C3H7    =>   C6H14               ( 9.5,   0.0)
C2H3 + C2H3        =>   C4H6                (10.1,   0.0)
C2H3 + C3H5        =>   C5H8                ( 9.0,   0.0)
C2H3 + 1-M-AL      =>   C6H10               ( 9.0,   0.0)
C3H5 + C3H5        =>   C6H10               ( 9.5,   0.0)
C3H5 + 1-M-AL      =>   TEER                ( 8.5,   0.0)
C3H5 + 1-E-AL      =>   TEER                ( 8.5,   0.0)
1-M-AL + 1-M-AL    =>   TEER                ( 8.5,   0.0)
1-M-AL + 1-E-AL    =>   TEER                ( 8.5,   0.0)
1-E-AL + 1-E-AL    =>   TEER                ( 8.5,   0.0)
CH3 + C2H5         =>   CH4 + C2H4          ( 8.4,   0.0)
CH3 + C2H3         =>   CH4 + C2H2          ( 9.0,   0.0)
CH3 + C3H5         =>   CH4 + C3H4          ( 9.0,   0.0)
CH3 + 1-M-AL       =>   CH4 + C4H6          ( 9.9,   0.0)
C2H5 + C2H5        =>   C2H6 + C2H4         ( 7.7,   0.0)
C2H5 + C2H3        =>   C2H6 + C2H2         ( 8.0,   0.0)
C2H5 + C2H3        =>   C2H4 + C2H4         ( 8.5,   0.0)
C2H5 + C3H5        =>   C2H6 + C3H4         ( 8.6,   0.0)
C2H5 + C3H5        =>   C2H4 + C3H6         ( 8.6,   0.0)
C2H5 + 1-M-AL      =>   C2H6 + C4H6         ( 9.1,   0.0)
C2H5 + 1-M-AL      =>   C2H4 + 1-C4H8       ( 8.5,   0.0)
C2H3 + C2H3        =>   C2H4 + C2H2         ( 9.5,   0.0)
C2H3 + C3H5        =>   C2H4 + C3H4         ( 9.0,   0.0)
C2H3 + 1-M-AL      =>   C2H4 + C4H6         ( 9.0,   0.0)
C3H5 + C3H5        =>   C3H6 + C3H4         ( 9.5,   0.0)
C3H5 + 1-M-AL      =>   C3H6 + C4H6         ( 9.8,   0.0)
C3H5 + 1-M-AL      =>   C3H4 + 1-C4H8       ( 9.0,   0.0)
1-M-AL + 1-M-AL    =>   C4H6 + 1-C4H8       ( 9.5,   0.0)
C4H6 + C2H4        =>   CH                  ( 7.5, 27500)
C4H6 + C3H6        =>   MCH                 ( 7.8, 27500)
C4H6 + 1-C4H8      =>   ECH                 ( 7.4, 30000)
C4H6 + C4H6        =>   VCH                 ( 7.4, 26800)
CH                 =>   H2 + CHD            (11.5, 50900)
MCH                =>   H2 + MCHD           (10.5, 49500)
MCH                =>   CH4 + CHD           (13.6, 61100)
ECH                =>   H2 + ECHD           (10.5, 49500)
VCH                =>   H2 + VCHD           (10.6, 48400)
CHD                =>   H2 + BENZOL         (12.0, 42500)
MCHD               =>   H2 + TOLUOL         (12.5, 43000)
ECHD               =>   H2 + E-BENZOL       (12.5, 43000)
VCHD               =>   H2 + STYROL         (12.0, 43000)
*INITIAL CONCENTRATIONS
C6H14        0.210000000000D-02
*TEMPERATURE
0.728000D+03
*GAS CONSTANT
1.9865
*NUMERICAL INPUT
*ACCURACY
 0.100D-02
*OUTPUT POINTS
  2
  0.0
  0.800000000000D+05
*PRINT PARAMETER
  3
