Table C.1
Grain-surface/ice-mantle reactions involved in the formation of vinyl, ethyl, propyl alcohols, as well as updated reactions related to propyl cyanide production. Garrod et al. (2017) provide a more complete list of cyanide-related reactions.
| # | Reaction | BR | Fdir | Fcomp | EA (K) | Ref. | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | H | + | C2H3OH | → | CH3ĊHOH | – | 0.375 | 0.25 | 604 | a | ||
| 2 | H | + | C2H3OH | → | ĊH2CH2OH | – | 0.25 | 1.00 | 1850 | a | ||
| 3 |  |
+ | ĊH2OH | → | ĊH2CH2OH | – | – | – | – | |||
| 4 | ĊH3 | + | ĊH2OH | → | C2H5OH | – | – | – | – | |||
| 5 | ĊH2CH3 | + | ȮH | → | C2H5OH | 0.5 | – | – | – | |||
| 6 | ĊH2CH3 | + | ȮH | → | C2H4 | + | H2O | 0.5 | – | – | – | |
| 7 | ȮH | + | C2H4 | → | ĊH2CH2OH | – | – | – | 0 | b | ||
| 8 | ȮH | + | C2H4 | → | ĊHCH2 | + | H2O | – | – | – | 2990 | c |
| 9 | O | + | ĊH2CH3 | → | C2H5Ȯ | – | – | – | – | |||
| 10 | H | + | CH3ĊHOH | → | C2H3OH | + | H2 | 0.5 | – | – | – | |
| 11 | H | + | CH3ĊHOH | → | C2H5OH | 0.5 | – | – | – | |||
| 12 | H | + | ĊH2CH2OH | → | C2H3OH | + | H2 | 0.5 | – | – | – | |
| 13 | H | + | ĊH2CH2OH | → | C2H5OH | 0.5 | – | – | – | |||
| 14 | H | + | C2H5Ȯ | → | C2H5OH | – | – | – | – | |||
| 15 |  |
+ | ĊH2CH2OH | → | ĊH2CH2CH2OH | – | – | – | – | |||
| 16 | ĊH3 | + | ĊH2CH2OH | → | n-C3H7OH | – | – | – | – | |||
| 17 | ĊH2CH3 | + | ĊH2OH | → | n-C3H7OH | 0.333 | – | – | – | |||
| 18 | ĊH2CH3 | + | ĊH2OH | → | CH3OH | + | C2H4 | 0.333 | – | – | – | |
| 19 | ĊH2CH3 | + | ĊH2OH | → | H2CO | + | C2H6 | 0.333 | – | – | – | |
| 20 | ĊH2CH2CH3 | + | ȮH | → | n-C3H7OH | 0.5 | – | – | – | |||
| 21 | ĊH2CH2CH3 | + | ȮH | → | C3H6 | + | H2O | 0.5 | – | – | – | |
| 22 | O | + | ĊH2CH2CH3 | → | CH3CH2CH2Ȯ | – | – | – | – | |||
| 23 | H | + | ĊH2CH2CH2OH | → | n-C3H7OH | – | – | – | – | |||
| 24 | H | + | CH3ĊHCH2OH | → | n-C3H7OH | – | – | – | – | |||
| 25 | H | + | CH3CH2ĊHOH | → | n-C3H7OH | – | – | – | – | |||
| 26 | H | + | CH3CH2CH2Ȯ | → | n-C3H7OH | – | – | – | – | |||
| 27 |  |
+ | CH3ĊHOH | → | ĊH2CH(OH)CH3 | – | – | – | – | |||
| 28 | ĊH3 | + | CH3ĊHOH | → | i-C3H7OH | – | – | – | – | |||
| 29 | CH3ĊHCH3 | + | ȮH | → | i-C3H7OH | 0.5 | – | – | – | |||
| 30 | CH3ĊHCH3 | + | ȮH | → | C3H6 | + | H2O | 0.5 | – | – | – | |
| 31 | O | + | CH3ĊHCH3 | → | CH3CH(Ȯ)CH3 | – | – | – | – | |||
| 32 | H | + | ĊH2CH(OH)CH3 | → | i-C3H7OH | – | – | – | – | |||
| 33 | H | + | CH3Ċ(OH)CH3 | → | i-C3H7OH | – | – | – | – | |||
| 34 | H | + | CH3CH(Ȯ)CH3 | → | i-C3H7OH | – | – | – | – | |||
| 35 | ĊN | + | C3H6 | → | CH3ĊHCH2CN | – | 0.375 | – | 0 | d | ||
| 36 | ĊN | + | C3H6 | → | ĊH2CH(CN)CH3 | – | 0.25 | – | 0 | d | ||
| 37 | ĊN | + | C3H6 | → | C3H5 | + | HCN | – | 0.375 | – | 0 | d |
| 38 | ĊH2 | + | C2H5OH | → | ĊH2CH2OH | + | CH3 | – | 0.1875 | 0.25 | 3600 | Est. |
| 39 | ĊH2 | + | C2H5OH | → | n-C3H7OH | – | 0.1875 | 0.25 | 3600 | Est. | ||
| 40 | ĊH2 | + | C2H5OH | → | CH3ĊHOH | + | CH3 | – | 0.125 | 1.00 | 3760 | Est. |
| 41 | ĊH2 | + | C2H5OH | → | i-C3H7OH | – | 0.125 | 1.00 | 3760 | Est. | ||
| 42 | ĊH2 | + | C2H5CN | → | ĊH2CH2CN | + | CH3 | – | 0.1875 | 0.25 | 3600 | Est. |
| 43 | ĊH2 | + | C2H5CN | → | n-C3H7CN | – | 0.1875 | 0.25 | 3600 | Est. | ||
| 44 | ĊH2 | + | C2H5CN | → | CH3ĊHCN | + | CH3 | – | 0.125 | 1.00 | 3760 | Est. |
| 45 | ĊH2 | + | C2H5CN | → | i-C3H7CN | – | 0.125 | 1.00 | 3760 | Est. |
Notes. Dots indicate which atom in a molecule hosts the radical site (i.e. an unpaired electron), where appropriate. Literature references refer to EA values; FDIR and FCOMP values are our own estimates. Branching ratios (BR) are used in case of multiple branches for barrierless, radical-radical reactions. For barrier-mediated reactions, the activation energies and related quantities determine the branching. “Est.” indicates a barrier estimate by the authors based on other reactions in the list. Dashes indicate an assumed activation energy barrier of zero, or the default values for FDIR and FCOMP (i.e. unity). (a)Rao et al. (2011);(b) Atkinson et al. (1997); (c)Baulch et al. (1992); (d)Based on fit to Gannon et al. (2007) gas-phase data, as per Garrod et al. (2017).
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