Table 1 The Arrhenius rate parameter of 25 elementary reactions

From: Kinetic modelling and reactivity of liquid nitromethane under detonation conditions

Reaction

Arrhenius rate parameter

A

m

Ea

Method

CH3NO2 < = > CH3 + NO2

3.3 × 107 (1.8 × 1016)a

3.1 (0.0)a

95804.1 (58500)a

TS

CH2ONO2 = > CH2O + NO2

1.2 × 1011

0.8

8754.8

VTST

CH3NO2 + CH3NO2 = > CH3NO2H + CH2NO2

1.16 × 1011

0.7

88370.4

TS

CH3NO2 + CH3NO = > CH3NO2H + CH2NO

8.13 × 109

0.2

62344.1

TS

CH3NO2 + CH2NO2 = > CH3NO + CH2ONO2

1.02 × 1012

−0.3

13479.1

TS

CH3NO2 + CH2ONO2 = > HCO + NO2 + CH3NO2H

9.78 × 1010

1

78671.4

TS

HONO + OCHO = > NO2 + HCOOH

1.95 × 102

2.2

−15801.7

VTST

CH3NO2 + OCHO = > CH2NO2 + HCOOH

9.67 × 1010

0.2

13964.2

TS

CH3NO2 + CH2NO2 = > CH2NO2H + CH2NO2

3.89 × 1010

0.2

39491

TS

CH2NO2H + NO2 = > NO + CH2O + HONO

2.78 × 1010

0.2

15316.6

TS

CH2NO2H + N2O = > N2 + CH2O + HONO

2.80 × 1010

−0.2

72920

TS

CH3NO2 + CH2NO = > CH2NOH + CH2NO2

4.03 × 1010

0.3

37665.5

TS

CH2NO + OCHO = > HCNO + HCOOH

3.16 × 109

0.5

8857.8

TS

CH3NO2H = > CH3NO + OH

1.85 × 1012

2.6

34031.1

TS

CH3NO2 + CH2NO = > CH3NO + NO + CH2O

1.55 × 1011

−0.4

37665.5

TS

CH2NO2 + NO = > CH2NO + NO2

2.55 × 1010

−0.1

36814.8

TS

CH2NOH + CH3 = > CH3OH + H2CN

5.76 × 109

0.7

26755.1

TS

CH2NO + H2CN = > HCN + CH2NOH

1.64 × 1010

0.2

51507.8

TS

CH2NO + NO2 = > HCNO + HONO

2.21 × 1012

−0.5

49256.9

TS

CH2NO2 + NO = > NOCH2NO2

2.48 × 1010

−0.1

20308.2

TS

NOCH2NO2 + NO = > N2O + CH2ONO2

6.76 × 1011

0.5

3983.3

TS

CH2NO2H = > CH2NO + OH

8.57 × 1010

1.1

63154.1

TS

CH2NO2 + HCO = > OCHO + CH2NO

5.05 × 1011

−0.3

20236.6

TS

NO2 + HCO = > OCHO + NO

6.10 × 1011

−0.5

20341.7

TS

CH2NOH = > H2CN + OH

1.06 × 1011

1.1

71553.2

TS

  1. a The rate parameter of reaction CH3NO2 < = > CH3 + NO2 at atmospheric pressure is derived from Brequigny’s model9.
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