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. 2021 Jun 8;125(23):5124–5145. doi: 10.1021/acs.jpca.1c03168

Table 5. Comparisons of Heat Capacities Computed Here with Literature Data.

  Cp
species study 300 400 500 600 800 1000 1500
C2H4 this work 42.04 51.22 60.64 69.19 82.07 92.25 108.54
  Goldsmith43 42.68 52.30 61.50 69.87 82.84 92.88 109.20
  Burcat58 43.05 52.64 62.27 70.93 83.89 94.09 109.58
Ċ2H5 this work 50.83 60.85 70.92 80.13 94.66 106.31 125.31
  Goldsmith43 51.46 61.92 71.96 80.75 95.40 107.11 125.94
  Burcat58 50.86 61.26 71.64 81.13 96.05 107.91 126.21
Ċ2H3 this work 43.02 50.42 57.32 63.28 72.12 79.19 90.65
  Goldsmith43 43.51 51.46 58.16 63.60 72.80 79.50 91.21
  Burcat58 42.20 49.42 56.30 62.33 71.37 78.58 89.98
C3H6 this work 62.80 77.74 92.34 105.50 125.94 141.81 166.99
  Goldsmith43 64.43 79.91 94.56 107.11 127.61 143.09 168.20
  Burcat58 64.71 80.19 95.03 108.28 128.79 144.61 168.44
nĊ3H7 this work 71.53 88.04 103.86 117.96 139.72 156.80 184.17
  Goldsmith43 72.38 89.96 105.86 119.24 141.42 158.16 185.35
  Burcat58 71.61 88.44 104.39 118.52 140.27 157.27 183.71
iĊ3H7 this work 67.68 83.16 99.11 113.83 136.88 154.91 183.44
  Goldsmith43 68.62 84.94 100.83 115.06 138.49 156.06 184.51
  Burcat58 65.81 81.67 97.76 112.60 136.04 154.33 182.33
Ċ3H5-s this work 62.51 75.45 87.65 98.44 115.11 128.06 148.67
  Goldsmith43 64.02 77.40 89.54 99.58 116.32 129.29 149.37
  Burcat58 63.63 76.53 88.46 98.97 115.47 128.30 148.22
Ċ3H5-t this work 61.98 74.30 86.40 97.33 114.35 127.61 148.57
  Goldsmith43 63.18 76.15 87.86 98.74 115.90 128.87 149.37
  Burcat58 61.94 76.98 90.79 102.80 121.04 134.95 155.57
Ċ3H5-a this work 61.33 76.91 90.74 102.38 119.28 132.16 152.54
  Goldsmith43 62.34 78.24 92.05 102.93 120.08 133.05 153.13
  Burcat58 62.12 77.74 91.51 103.04 119.77 132.52 152.17
C4H8-1 this work 84.31 105.66 125.90 143.81 171.31 192.50 225.95
  Goldsmith43 87.03 109.20 129.29 146.44 173.64 194.56 227.61
  Burcat58 85.96 106.28 126.08 144.16 173.16 195.04 227.47
C4H8-2 this work 85.63 105.06 124.29 141.89 169.82 191.32 225.43
  Goldsmith43 88.28 108.78 127.61 144.77 172.38 193.30 226.77
  Burcat58 88.03 108.22 127.84 145.62 173.80 195.38 227.77
Ċ4H9-1 this work 93.56 116.39 137.92 156.88 185.81 208.19 243.65
  Goldsmith43 96.23 119.24 140.58 158.57 187.86 210.04 245.18
  Burcat58 94.98 118.67 140.97 160.63 190.76 213.94 249.44
Ċ4H9-2 this work 90.04 111.14 132.42 151.82 181.88 205.36 242.30
  Goldsmith43 91.63 113.80 135.14 153.97 184.10 207.53 243.93
  Burcat58 86.79 109.43 131.47 151.27 181.88 205.47 241.32
Ċ4H7-11 this work 84.17 103.50 121.34 136.89 160.62 178.88 207.72
  Goldsmith43 86.19 106.27 123.85 138.91 162.34 180.33 208.78
  Burcat58 84.05 103.05 120.71 136.20 160.05 178.45 206.63
Ċ4H7-12 this work 83.70 102.27 120.04 135.77 159.75 178.27 207.41
  Goldsmith43              
  Burcat58 84.33 103.88 121.97 137.87 162.53 181.46 210.28
Ċ4H7-13 this work 81.56 101.65 120.62 137.24 162.13 181.10 210.74
  Goldsmith43 83.26 103.76 122.59 138.49 163.59 182.42 211.71
  Burcat58 81.15 101.15 120.07 136.69 161.70 180.78 209.69
Ċ4H7-14 this work 83.27 102.21 120.16 135.94 159.76 178.10 207.05
  Goldsmith43 86.61 105.86 123.43 138.49 161.92 179.91 208.36
  Burcat58 85.14 104.57 122.89 138.96 163.17 181.76 210.14
Ċ4H7-22 this work 83.12 99.93 116.93 132.58 157.36 176.52 206.64
  Goldsmith43 84.94 102.81 119.24 134.31 158.41 178.24 207.94
  Burcat58 83.51 99.85 116.58 132.13 157.01 176.30 205.65
iC4H8 this work 86.01 106.46 125.84 143.20 170.72 191.87 225.62
  Goldsmith43 88.28 109.20 128.87 145.60 172.80 193.72 227.19
  Burcat58 86.44 109.53 130.81 149.22 176.71 197.59 228.66
iĊ4H9 this work 95.21 118.37 139.73 158.34 186.70 208.68 243.73
  Goldsmith43 96.65 120.92 142.26 160.25 188.70 210.46 245.18
  Burcat58 98.56 122.36 143.90 162.52 191.01 212.96 246.99
tĊ4H9 this work 88.45 108.45 129.49 149.13 180.04 204.10 241.76
  Goldsmith43 90.79 111.29 132.21 151.04 182.00 205.85 243.09
  Burcat58 82.78 104.42 126.31 146.47 178.31 202.90 240.05
iĊ4H7 this work 80.50 102.35 121.72 138.17 162.72 181.35 210.69
  Goldsmith43 82.01 104.18 123.43 139.33 164.01 182.42 211.71
  Burcat58 82.59 103.51 122.32 138.44 162.74 181.30 209.76
iĊ4H7-i1 this work 85.77 103.91 120.75 135.71 159.46 177.78 207.03
  Goldsmith43              
  Burcat58