cdkbook

Isotope List

The table listed in this Appendix is generated with the following code, listing all six properties of CDK atom types, as outlined in Section 12.1. Abundances and exact masses are inherited from the BODR project, which contains values extracted from IUPAC recommendations.

Script code/ListAllIsotopes.groovy

isofac = Isotopes.getInstance();
maxAtomicNumber = 150;
for (atomicNumber in 1..maxAtomicNumber) {
  element = isofac.getElement(atomicNumber)
  isotopes = isofac.getIsotopes(element.symbol)
  for (isotope in isotopes) {
    if (isotope.naturalAbundance > 0.1) {
      output.append(
        "<td>" +
          atomicNumber + "</td><td>" +
          element.symbol +
        "</td>"
      )
      output.append(
        "<td>" +
        isotope.massNumber + "</td><td>" +
        isotope.naturalAbundance + "</td><td>" +
        isotope.exactMass +
        "</td>"
      )
    }
  }
}

The full version of the above script lists all (natural) isotopes with an abundance of more than 0.1:

atomic number element symbol mass number abundance exact mass
1H199.98851.007825032
2He499.9998634.002603254
3Li67.596.015122795
792.417.01600455
4Be9100.09.0121822
5B1019.910.012937
1180.111.0093054
6C1298.9312.0
131.0713.00335484
7N1499.63614.003074
150.36415.0001089
8O1699.75715.99491462
180.20517.999161
9F19100.018.99840322
10Ne2090.4819.99244018
210.2720.99384668
229.2521.99138511
11Na23100.022.98976928
12Mg2478.9923.9850417
2510.024.98583692
2611.0125.98259293
13Al27100.026.98153863
14Si2892.229727.97692653
294.683228.9764947
303.087229.97377017
15P31100.030.97376163
16S3294.9331.972071
330.7632.97145876
344.2933.9678669
17Cl3575.7634.96885268
3724.2436.96590259
18Ar360.336535.96754511
4099.600339.96238312
19K3993.258138.96370668
416.730240.96182576
20Ca4096.94139.96259098
420.64741.95861801
430.13542.9587666
442.08643.9554818
480.18747.952534
21Sc45100.044.9559119
22Ti468.2545.9526316
477.4446.9517631
4873.7247.9479463
495.4148.94787
505.1849.9447912
23V500.2549.9471585
5199.7550.9439595
24Cr504.34549.9460442
5283.78951.9405075
539.50152.9406494
542.36553.9388804
25Mn55100.054.9380451
26Fe545.84553.9396105
5691.75455.9349375
572.11956.935394
580.28257.9332756
27Co59100.058.933195
28Ni5868.076957.9353429
6026.223159.9307864
611.139960.931056
623.634561.9283451
640.925663.927966
29Cu6369.1762.9295975
6530.8364.9277895
30Zn6448.6363.9291422
6627.965.9260334
674.166.9271273
6818.7567.9248442
700.6269.9253193
31Ga6960.10868.9255736
7139.89270.9247013
32Ge7020.8469.9242474
7227.5471.9220758
737.7372.9234589
7436.2873.9211778
767.6175.9214026
33As75100.074.9215965
34Se740.8973.9224764
769.3775.9192136
777.6376.919914
7823.7777.9173091
8049.6179.9165213
828.7381.9166994
35Br7950.6978.9183371
8149.3180.9162906
36Kr780.3577.9203648
802.2879.916379
8211.5881.9134836
8311.4982.914136
8457.083.911507
8617.385.91061073
37Rb8572.1784.91178974
8727.8386.90918053
38Sr840.5683.913425
869.8685.9092602
877.086.9088771
8882.5887.9056121
39Y89100.088.9058483
40Zr9051.4589.9047044
9111.2290.9056458
9217.1591.9050408
9417.3893.9063152
962.895.9082734
41Nb93100.092.9063781
42Mo9214.8491.906811
949.2593.9050883
9515.9294.9058421
9616.6895.9046795
979.5596.9060215
9824.1397.9054082
1009.6399.907477
44Ru965.5495.907598
981.8797.905287
9912.7698.9059393
10012.699.9042195
10117.06100.9055821
10231.55101.9043493
10418.62103.905433
45Rh103100.0102.905504
46Pd1021.02101.905609
10411.14103.904036
10522.33104.905085
10627.33105.903486
10826.46107.903892
11011.72109.905153
47Ag10751.839106.905097
10948.161108.904752
48Cd1061.25105.906459
1080.89107.904184
11012.49109.9030021
11112.8110.9041781
11224.13111.9027578
11312.22112.9044017
11428.73113.9033585
1167.49115.904756
49In1134.29112.904058
11595.71114.903878
50Sn1120.97111.904818
1140.66113.902779
1150.34114.903342
11614.54115.901741
1177.68116.902952
11824.22117.901603
1198.59118.903308
12032.58119.9021947
1224.63121.903439
1245.79123.9052739
51Sb12157.21120.9038157
12342.79122.904214
52Te1222.55121.9030439
1230.89122.90427
1244.74123.9028179
1257.07124.9044307
12618.84125.9033117
12831.74127.9044631
13034.08129.9062244
53I127100.0126.904473
54Xe1281.92127.9035313
12926.44128.9047794
1304.08129.903508
13121.18130.9050824
13226.89131.9041535
13410.44133.9053945
1368.87135.907219
55Cs133100.0132.9054519
56Ba1300.106129.9063208
1320.101131.9050613
1342.417133.9045084
1356.592134.9056886
1367.854135.9045759
13711.232136.9058274
13871.698137.9052472
57La13999.91138.9063533
58Ce1360.185135.907172
1380.251137.905991
14088.45139.9054387
14211.114141.909244
59Pr141100.0140.9076528
60Nd14227.2141.9077233
14312.2142.9098143
14423.8143.9100873
1458.3144.9125736
14617.2145.9131169
1485.7147.916893
1505.6149.920891
62Sm1443.07143.911999
14714.99146.9148979
14811.24147.9148227
14913.82148.9171847
1507.38149.9172755
15226.75151.9197324
15422.75153.9222093
63Eu15147.81150.9198502
15352.19152.9212303
64Gd1520.2151.919791
1542.18153.9208656
15514.8154.922622
15620.47155.9221227
15715.65156.9239601
15824.84157.9241039
16021.86159.9270541
65Tb159100.0158.9253468
66Dy1602.34159.9251975
16118.91160.9269334
16225.51161.9267984
16324.9162.9287312
16428.18163.9291748
67Ho165100.0164.9303221
68Er1620.14161.928778
1641.61163.9292
16633.61165.9302931
16722.93166.9320482
16826.78167.9323702
17014.93169.9354643
69Tm169100.0168.9342133
70Yb1680.13167.933897
1703.04169.9347618
17114.28170.9363258
17221.83171.9363815
17316.13172.9382108
17431.83173.9388621
17612.76175.9425717
71Lu17597.41174.9407718
1762.59175.9426863
72Hf1740.16173.940046
1765.26175.9414086
17718.6176.9432207
17827.28177.9436988
17913.62178.9458161
18035.08179.94655
73Ta18199.988180.9479958
74W1800.12179.946704
18226.5181.9482042
18314.31182.950223
18430.64183.9509312
18628.43185.9543641
75Re18537.4184.952955
18762.6186.9557531
76Os1861.59185.9538382
1871.96186.9557505
18813.24187.9558382
18916.15188.9581475
19026.26189.958447
19240.78191.9614807
77Ir19137.3190.960594
19362.7192.9629264
78Pt1920.782191.961038
19432.967193.9626803
19533.832194.9647911
19625.242195.9649515
1987.163197.967893
79Au197100.0196.9665687
80Hg1960.15195.965833
1989.97197.966769
19916.87198.9682799
20023.1199.968326
20113.18200.9703023
20229.86201.970643
2046.87203.9734939
81Tl20329.524202.9723442
20570.476204.9744275
82Pb2041.4203.9730436
20624.1205.9744653
20722.1206.9758969
20852.4207.9766521
83Bi209100.0208.9803987
90Th232100.0232.0380553
91Pa231100.0231.035884
92U2350.72235.0439299
23899.2745238.0507882