Alkyl Nitrates Mechanisms for C10 Compounds
This document describes the mechanisms and pathways for C10 alkyl nitrates with a 0.1% cutoff for runs and a 1st generation branching ratio cutoff of 0.1%. It includes information on species names used in different mechanisms, such as decan-1-nitrate and decan-2-nitrate, detailing reactions, isomerization, decomposition, and the nitration process. The content is accompanied by specific mechanisms and pathways for the chemical compounds involved.
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C10 Alkyl Nitrates: 0.1% cutoff runs 1 generation Branching ratio cutoff is 0.1% Gas/aer/wall all included NB: species names are re-used in the different mechanisms (i.e. they are indicative but non-specific with regard to structure). Mechanisms are: decXnitr_1g_gaw_210405 (X=1:5)
N00000 decan-1-nitrate 1st generation dec1nitr_1g_gaw_210405 Key to most recent pathway: Reaction, Isomerization, Decomposition, 1st gen Nitrogen #5 #1 #4 #3 #6 #2 #7 #10 #9 #8 2N0008 -RO2 2N0007 -RO2 2N0006 -RO2 2N0001 RO2 2N0005 RO2 D00000 aldehyde (from NO3) 2N0004 RO2 2N0002 RO2 2N0000 RO2 2N0003 RO2 NN0008 -NN 1N0008 RO NN0005 HN 1N0005 RO 1N0006 RO NN0006 HN 1N0007 RO NN0004 HN 1N0004 RO NN0001 HN 1N0001 RO NN0003 HN 1N0003 RO NN0002 HN 1N0002 RO NN0007 HN NN0000 HN 1N0000 RO 2N000K N-RO2 2N000I N-RO2 2N000H N-RO2 2N000G N-RO2 2N000F N-RO2 2N000E N-RO2 DO0000 Aldehyde HC 2N000J N-RO2 2N000A H-RO2 2N000D H-RO2 2N000C H-RO2 2N000B H-RO2 2N0009 H-RO2 1N000F HN-RO 1N000K HN-RO 1N000E HN-RO NN000K HNN 1N000G HN-RO 1N000H HN-RO 1N000C HN-RO 1N000J HN-RO 1N000A HN-RO 1N0009 HN-RO NN000J HHN 1N000D HN-RO NN000A HNN 1N000B HN-RO NN000B HNN 1N000I HN-RO NH000H HNN NN000D HNN NN0009 HNN NN000F HNN NN000G HNN NN000E HNN NN000I HNN NN000C HNN NK000A Ketone 2N000P NK0004 Ketone NK0005 Ketone 2N000M NK0007 Ketone NK0003 Ketone NK0000 Ketone 2N000N NK0009 Ketone NK0008 Ketone DO0001 Aldehyde 2N000O 2N000L NK0001 Ketone NK0002 Ketone NK0006 Ketone ND0001 aldehyde NN000P1N000P 1N000L NN000O 1N000O NN000N HHHN 1N000N 1N000M NO000M HHHN NN000L NK000D Ketone NK000D Ketone NK000B Ketone NK000C Ketone DO0002 Aldehyde
N00000 1st generation Dec2nitr_1g_gaw_210405 Key to most recent pathway: Reaction, Isomerization, Decomposition, 1st gen Nitrogen Decan-2-nitrate #2 #1 #8 #5 #3 #6 #7 #10 #4 #9 2N0008 2N0006 2N0000 2N0005 K00000 -ketone (NO3) 2N0007 2N0001 2N0004 2N0002 2N0003 NN0007 1N0007 NN0000 1N0000 NN0006 NN0004 1N0006 1N0004 NN0005 1N0005 NN0002 1N0002 1N0001 NN0001 NN0003 1N0003 D08000 + D02000 Aldehydes 2N0008 2N000I 2N000F 2N000A 2N000G KO0000 Ketone 2N000B 2N000D 2N000H 2N000E 2N0009 2N000C 1N000I 1N000F 1N000G 1N000B 1N000H 1N000C 1N000E 1N000D 1N0009 1N000A NN000I 1N0008 NN000G NN000C NN000E NN000F NN000D NN000B NN000H NN0008 NN0009 NN000A 2N000L NK0004 NK0009 ND0000 aldehyde2N000J NK0000 NK0007 NK0006 NK0002 NK0003 NK0005 DO8000 + D02000 aldehydes NK0008 2N000K KO0001 NK0001 1N000L NN000L NN000J NN000K 1N000K 1N000J DO8001 + D02000 aldehydes NK000B NK000A
1st generation Dec3nitr_1g_gaw _210405 Key to most recent pathway: Reaction, Isomerization, Decomposition, 1st gen Nitrogen N00000 Decan-3-nitrate #1 #8 #5 #2 #6 #7 #10 #4 #9 #3 2N0008 K00000 -ketone 2N0006 2N0000 2N0005 2N0007 2N0001 2N0004 2N0002 2N0003 1N0008 1N0007 NN0007 NN0008 NN0000 1N0005 1N0000 NN0005 NN0006 NN0004 1N0006 1N0004 NN0002 1N0002 1N0001 NN0001 NN0003 1N0003 2N000K 2N000J 2N000H DO8000 + D02000 aldehydes 2N000I 2N000G 2N000F 2N000E 2N000A 2N000D 2N000C 2N000B 2N0009 1N000J NN000J 1N000I 1N000F 1N000K 1N000E NN000K 1N000G 1N000H 1N000C 1N000A 1N0009 1N000D NN000A 1N000B NN000B NH000I NH000H NN0009 NN000F NN000G NN000E NN000D NN000C NK0009 Ketone 2N000N NK0008 Ketone ND0001 Aldehyde 2N000O NK0004 Ketone NK0003 Ketone NK0000 NK0007 Ketone NO0000 Ketone 2N000M 2N000L NK0001 Ketone NK0005 Ketone NK0006 Ketone NK0002 Ketone ND0000 aldehyde DO8001 + D02000 aldehydes DO7000 + D03000 aldehydes NN000N 1N000N NN000O1N000O 1N000L NN000M 1N000M NN000L NK000A Ketone NK000C Ketone DO7001 + D03000 aldehydes NK000B Ketone
1st generation Dec4nitr_1g_gaw _210405 Key to most recent pathway: Reaction, Isomerization, Decomposition, 1st gen Nitrogen N00000 Decan-4-nitrate #1 #8 #5 #2 #6 #7 #10 #3 #9 #4 K00000 -ketone 2N0008 2N0006 2N0000 2N0005 2N0007 2N0001 2N0004 2N0002 2N0003 1N0008 1N0007 NN0007 NN0008 NN0000 NN0004 1N0004 1N0005 1N0000 NN0005 NN0006 1N0006 NN0002 1N0002 1N0001 NN0001 NN0003 1N0003 KO0001 2N000I 2N000H D07000 + D03000 D06000 + D04000 2N000G 2N000F 2N000E 2N000C 2N000A 2N000D 2N000B 2N0009 KO0000 1N000I NN000I 1N000F 1N000E 1N000H 1N000C 1N000A 1N0009 1N000D NN000A 1N000B 1N000G NH000H NN0009 NN000B NN000F NN000G NN000E NN000D NN000C NK0001 Ketone 2N000L NK0008 Ketone 2N000M DO6000 + D04000 NK0007 Ketone NK0003 Ketone 2N000K NK0000 2N000J NK0004 Ketone NK0005 Ketone NK0002 Ketone NK0006 Ketone D06000 + D04000 ND0000 aldehyde 1N000L DO7000 + D03000 NN000J NN000L NN000M 1N000M NN000K 1N000J KO0002 1N000K NK0009 Ketone NK0009 Ketone DO7001 + D03000 aldehydes DO8001 + D02000 aldehydes NK000A Ketone
1st generation Dec5nitr_1g_gaw _210405 Key to most recent pathway: Reaction, Isomerization, Decomposition, 1st gen Nitrogen N00000 Decan-5-nitrate #1 #8 #4 #2 #6 #7 #10 #3 #9 #5 K00000 -ketone 2N0008 2N0006 2N0000 2N0005 2N0007 2N0001 2N0004 2N0002 2N0003 1N0008 1N0007 NN0007 NN0008 NN0000 NN0004 1N0004 1N0005 1N0000 NN0005 NN0006 1N0006 NN0002 1N0002 1N0001 NN0001 NN0003 1N0003 2N000I KO0000 KO0001 2N000H D06000 + D04000 2N000G 2N000F 2N000E 2N000D 2N000A 2N000C 2N0009 2N000B D05000 + D05000 1N000I NN000I NN000H 1N000H 1N000F 1N000E 1N000C 1N000A 1N0009 1N000D NN000A 1N000B 1N000G NN000B DO5001 + D05000 NN0009 NN000F NN000G NN000E NN000D NN000C NK0000 D06000 + DO4000 ND0001 Ketone 2N000M ND0000 aldehyde NK0002 Ketone NK0001 Ketone NK0003 Ketone 2N000J DO5000 + D05000 NK0007 Ketone NK0004 Ketone NK0005 Ketone NK0006 Ketone 2N000L DO6000 + D04000 2N000K NN000J 1N000M NN000M 1N000L 1N000J NN000L NN000K 1N000K NK0008 Ketone NK0009 Ketone NK000A Ketone NN0009 DO6001 + D04000
Comparison between 1 and 3 generation mechanisms: 3-decanol Parameter 1 gen (201104) 3 gens (201215) # species (maxsp) 217 20893 # reactions (maxre) 957 84101
