elements.RdThis data set gives various information on chemical elements.
elements
A data frame containing for each chemical element the following information.
numatomic number
symbelemental symbol
arenegAllred and Rochow electronegativity (0.0 if unknown)
rcovcovalent radii (in Angstrom) (1.6 if unknown)
rbo"bond order" radii
rvdwvan der Waals radii (in Angstrom) (2.0 if unknown)
maxbndmaximum bond valence (6 if unknown)
massIUPAC recommended atomic masses (in amu)
elnegPauling electronegativity (0.0 if unknown)
ionizationionization potential (in eV) (0.0 if unknown)
elaffinityelectron affinity (in eV) (0.0 if unknown)
redred value for visualization
greengreen value for visualization
blueblue value for visualization
nameelement name
Open Babel (2.3.1) file: element.txt
Created from the Blue Obelisk Cheminformatics Data Repository
Direct Source: http://www.blueobelisk.org/
http://www.blueobelisk.org/repos/blueobelisk/elements.xml includes furhter bibliographic citation information
- Allred and Rochow Electronegativity from http://www.hull.ac.uk/chemistry/electroneg.php?type=Allred-Rochow
- Covalent radii from http://dx.doi.org/10.1039/b801115j
- Van der Waals radii from http://dx.doi.org/10.1021/jp8111556
#> num symb areneg rcov rbo rvdw maxbnd mass elneg ionization #> 1 0 Xx 0.00 0.00 0.00 0.00 0 0.000000 0.00 0.0000 #> 2 1 H 2.20 0.31 0.31 1.10 1 1.007940 2.20 13.5984 #> 3 2 He 0.00 0.28 0.28 1.40 0 4.002602 0.00 24.5874 #> 4 3 Li 0.97 1.28 1.28 1.81 1 6.941000 0.98 5.3917 #> 5 4 Be 1.47 0.96 0.96 1.53 2 9.012182 1.57 9.3227 #> 6 5 B 2.01 0.84 0.84 1.92 4 10.811000 2.04 8.2980 #> 7 6 C 2.50 0.76 0.76 1.70 4 12.010700 2.55 11.2603 #> 8 7 N 3.07 0.71 0.71 1.55 4 14.006700 3.04 14.5341 #> 9 8 O 3.50 0.66 0.66 1.52 2 15.999400 3.44 13.6181 #> 10 9 F 4.10 0.57 0.57 1.47 1 18.998403 3.98 17.4228 #> 11 10 Ne 0.00 0.58 0.58 1.54 0 20.179700 0.00 21.5645 #> 12 11 Na 1.01 1.66 1.66 2.27 1 22.989770 0.93 5.1391 #> 13 12 Mg 1.23 1.41 1.41 1.73 2 24.305000 1.31 7.6462 #> 14 13 Al 1.47 1.21 1.21 1.84 6 26.981538 1.61 5.9858 #> 15 14 Si 1.74 1.11 1.11 2.10 6 28.085500 1.90 8.1517 #> 16 15 P 2.06 1.07 1.07 1.80 6 30.973761 2.19 10.4867 #> 17 16 S 2.44 1.05 1.05 1.80 6 32.065000 2.58 10.3600 #> 18 17 Cl 2.83 1.02 1.02 1.75 1 35.453000 3.16 12.9676 #> 19 18 Ar 0.00 1.06 1.06 1.88 0 39.948000 0.00 15.7596 #> 20 19 K 0.91 2.03 2.03 2.75 1 39.098300 0.82 4.3407 #> 21 20 Ca 1.04 1.76 1.76 2.31 2 40.078000 1.00 6.1132 #> 22 21 Sc 1.20 1.70 1.70 2.30 6 44.955910 1.36 6.5615 #> 23 22 Ti 1.32 1.60 1.60 2.15 6 47.867000 1.54 6.8281 #> 24 23 V 1.45 1.53 1.53 2.05 6 50.941500 1.63 6.7462 #> 25 24 Cr 1.56 1.39 1.39 2.05 6 51.996100 1.66 6.7665 #> 26 25 Mn 1.60 1.39 1.39 2.05 8 54.938049 1.55 7.4340 #> 27 26 Fe 1.64 1.32 1.32 2.05 6 55.845000 1.83 7.9024 #> 28 27 Co 1.70 1.26 1.26 2.00 6 58.933200 1.88 7.8810 #> 29 28 Ni 1.75 1.24 1.24 2.00 6 58.693400 1.91 7.6398 #> 30 29 Cu 1.75 1.32 1.32 2.00 6 63.546000 1.90 7.7264 #> 31 30 Zn 1.66 1.22 1.22 2.10 6 65.380000 1.65 9.3942 #> 32 31 Ga 1.82 1.22 1.22 1.87 3 69.723000 1.81 5.9993 #> 33 32 Ge 2.02 1.20 1.20 2.11 4 72.640000 2.01 7.8994 #> 34 33 As 2.20 1.19 1.19 1.85 3 74.921600 2.18 9.7886 #> 35 34 Se 2.48 1.20 1.20 1.90 2 78.960000 2.55 9.7524 #> 36 35 Br 2.74 1.20 1.20 1.83 1 79.904000 2.96 11.8138 #> 37 36 Kr 0.00 1.16 1.16 2.02 0 83.798000 3.00 13.9996 #> 38 37 Rb 0.89 2.20 2.20 3.03 1 85.467800 0.82 4.1771 #> 39 38 Sr 0.99 1.95 1.95 2.49 2 87.620000 0.95 5.6949 #> 40 39 Y 1.11 1.90 1.90 2.40 6 88.905850 1.22 6.2173 #> 41 40 Zr 1.22 1.75 1.75 2.30 6 91.224000 1.33 6.6339 #> 42 41 Nb 1.23 1.64 1.64 2.15 6 92.906380 1.60 6.7589 #> 43 42 Mo 1.30 1.54 1.54 2.10 6 95.960000 2.16 7.0924 #> 44 43 Tc 1.36 1.47 1.47 2.05 6 98.000000 1.90 7.2800 #> 45 44 Ru 1.42 1.46 1.46 2.05 6 101.070000 2.20 7.3605 #> 46 45 Rh 1.45 1.42 1.42 2.00 6 102.905500 2.28 7.4589 #> 47 46 Pd 1.35 1.39 1.39 2.05 6 106.420000 2.20 8.3369 #> 48 47 Ag 1.42 1.45 1.45 2.10 6 107.868200 1.93 7.5762 #> 49 48 Cd 1.46 1.44 1.44 2.20 6 112.411000 1.69 8.9938 #> 50 49 In 1.49 1.42 1.42 2.20 3 114.818000 1.78 5.7864 #> 51 50 Sn 1.72 1.39 1.39 1.93 4 118.701000 1.96 7.3439 #> 52 51 Sb 1.82 1.39 1.39 2.17 3 121.760000 2.05 8.6084 #> 53 52 Te 2.01 1.38 1.38 2.06 2 127.600000 2.10 9.0096 #> 54 53 I 2.21 1.39 1.39 1.98 1 126.904470 2.66 10.4513 #> 55 54 Xe 0.00 1.40 1.40 2.16 0 131.293000 2.60 12.1298 #> 56 55 Cs 0.86 2.44 2.44 3.43 1 132.905450 0.79 3.8939 #> 57 56 Ba 0.97 2.15 2.15 2.68 2 137.327000 0.89 5.2117 #> 58 57 La 1.08 2.07 2.07 2.50 12 138.905500 1.10 5.5769 #> 59 58 Ce 0.00 2.04 2.04 2.48 6 140.116000 1.12 5.5387 #> 60 59 Pr 0.00 2.03 2.03 2.47 6 140.907650 1.13 5.4730 #> 61 60 Nd 0.00 2.01 2.01 2.45 6 144.240000 1.14 5.5250 #> 62 61 Pm 0.00 1.99 1.99 2.43 6 145.000000 0.00 5.5820 #> 63 62 Sm 0.00 1.98 1.98 2.42 6 150.360000 1.17 5.6437 #> 64 63 Eu 0.00 1.98 1.98 2.40 6 151.964000 0.00 5.6704 #> 65 64 Gd 0.00 1.96 1.96 2.38 6 157.250000 1.20 6.1498 #> 66 65 Tb 0.00 1.94 1.94 2.37 6 158.925340 0.00 5.8638 #> 67 66 Dy 0.00 1.92 1.92 2.35 6 162.500000 1.22 5.9389 #> 68 67 Ho 0.00 1.92 1.92 2.33 6 164.930320 1.23 6.0215 #> 69 68 Er 0.00 1.89 1.89 2.32 6 167.259000 1.24 6.1077 #> 70 69 Tm 0.00 1.90 1.90 2.30 6 168.934210 1.25 6.1843 #> 71 70 Yb 0.00 1.87 1.87 2.28 6 173.054000 0.00 6.2542 #> 72 71 Lu 0.00 1.87 1.87 2.27 6 174.966800 1.27 5.4259 #> 73 72 Hf 1.23 1.75 1.75 2.25 6 178.490000 1.30 6.8251 #> 74 73 Ta 1.33 1.70 1.70 2.20 6 180.947900 1.50 7.5496 #> 75 74 W 1.40 1.62 1.62 2.10 6 183.840000 2.36 7.8640 #> 76 75 Re 1.46 1.51 1.51 2.05 6 186.207000 1.90 7.8335 #> 77 76 Os 1.52 1.44 1.44 2.00 6 190.230000 2.20 8.4382 #> 78 77 Ir 1.55 1.41 1.41 2.00 6 192.217000 2.20 8.9670 #> 79 78 Pt 1.44 1.36 1.36 2.05 6 195.078000 2.28 8.9588 #> 80 79 Au 1.42 1.36 1.36 2.10 6 196.966550 2.54 9.2255 #> 81 80 Hg 1.44 1.32 1.32 2.05 6 200.590000 2.00 10.4375 #> 82 81 Tl 1.44 1.45 1.45 1.96 3 204.383300 1.62 6.1082 #> 83 82 Pb 1.55 1.46 1.46 2.02 4 207.200000 2.33 7.4167 #> 84 83 Bi 1.67 1.48 1.48 2.07 3 208.980400 2.02 7.2855 #> 85 84 Po 1.76 1.40 1.40 1.97 2 209.000000 2.00 8.4140 #> 86 85 At 1.90 1.50 1.50 2.02 1 210.000000 2.20 0.0000 #> 87 86 Rn 0.00 1.50 1.50 2.20 0 222.000000 0.00 10.7485 #> 88 87 Fr 0.00 2.60 2.60 3.48 1 223.000000 0.70 4.0727 #> 89 88 Ra 0.00 2.21 2.21 2.83 2 226.000000 0.90 5.2784 #> 90 89 Ac 0.00 2.15 2.15 2.00 6 227.000000 1.10 5.1700 #> 91 90 Th 0.00 2.06 2.06 2.40 6 232.038100 1.30 6.3067 #> 92 91 Pa 0.00 2.00 2.00 2.00 6 231.035880 1.50 5.8900 #> 93 92 U 0.00 1.96 1.96 2.30 6 238.028910 1.38 6.1941 #> 94 93 Np 0.00 1.90 1.90 2.00 6 237.000000 1.36 6.2657 #> 95 94 Pu 0.00 1.87 1.87 2.00 6 244.000000 1.28 6.0260 #> 96 95 Am 0.00 1.80 1.80 2.00 6 243.000000 1.30 5.9738 #> 97 96 Cm 0.00 1.69 1.69 2.00 6 247.000000 1.30 5.9914 #> 98 97 Bk 0.00 1.60 1.60 2.00 6 247.000000 1.30 6.1979 #> 99 98 Cf 0.00 1.60 1.60 2.00 6 251.000000 1.30 6.2817 #> 100 99 Es 0.00 1.60 1.60 2.00 6 252.000000 1.30 6.4200 #> 101 100 Fm 0.00 1.60 1.60 2.00 6 257.000000 1.30 6.5000 #> 102 101 Md 0.00 1.60 1.60 2.00 6 258.000000 1.30 6.5800 #> 103 102 No 0.00 1.60 1.60 2.00 6 259.000000 1.30 6.6500 #> 104 103 Lr 0.00 1.60 1.60 2.00 6 262.000000 0.00 4.9000 #> 105 104 Rf 0.00 1.60 1.60 2.00 6 267.000000 0.00 6.0000 #> 106 105 Db 0.00 1.60 1.60 2.00 6 268.000000 0.00 0.0000 #> 107 106 Sg 0.00 1.60 1.60 2.00 6 271.000000 0.00 0.0000 #> 108 107 Bh 0.00 1.60 1.60 2.00 6 272.000000 0.00 0.0000 #> 109 108 Hs 0.00 1.60 1.60 2.00 6 270.000000 0.00 0.0000 #> 110 109 Mt 0.00 1.60 1.60 2.00 6 268.000000 0.00 0.0000 #> 111 110 Ds 0.00 1.60 1.60 2.00 6 281.000000 0.00 0.0000 #> 112 111 Rg 0.00 1.60 1.60 2.00 6 280.000000 0.00 0.0000 #> 113 112 Cp 0.00 1.60 1.60 2.00 6 285.000000 0.00 0.0000 #> 114 113 Uut 0.00 1.60 1.60 2.00 6 284.000000 0.00 0.0000 #> 115 114 Uuq 0.00 1.60 1.60 2.00 6 289.000000 0.00 0.0000 #> 116 115 Uup 0.00 1.60 1.60 2.00 6 288.000000 0.00 0.0000 #> 117 116 Uuh 0.00 1.60 1.60 2.00 6 293.000000 0.00 0.0000 #> elaffinity red green blue name #> 1 0.0000000 0.07 0.50 0.70 Dummy #> 2 0.7542037 1.00 1.00 1.00 Hydrogen #> 3 0.0000000 0.85 1.00 1.00 Helium #> 4 0.6180490 0.80 0.50 1.00 Lithium #> 5 0.0000000 0.76 1.00 0.00 Beryllium #> 6 0.2797230 1.00 0.71 0.71 Boron #> 7 1.2621180 0.50 0.50 0.50 Carbon #> 8 -0.0700000 0.05 0.05 1.00 Nitrogen #> 9 1.4611120 1.00 0.05 0.05 Oxygen #> 10 3.4011887 0.70 1.00 1.00 Fluorine #> 11 0.0000000 0.70 0.89 0.96 Neon #> 12 0.5479260 0.67 0.36 0.95 Sodium #> 13 0.0000000 0.54 1.00 0.00 Magnesium #> 14 0.4328300 0.75 0.65 0.65 Aluminium #> 15 1.3895210 0.50 0.60 0.60 Silicon #> 16 0.7465000 1.00 0.50 0.00 Phosphorus #> 17 2.0771029 1.00 1.00 0.19 Sulfur #> 18 3.6127240 0.12 0.94 0.12 Chlorine #> 19 0.0000000 0.50 0.82 0.89 Argon #> 20 0.5014590 0.56 0.25 0.83 Potassium #> 21 0.0245500 0.24 1.00 0.00 Calcium #> 22 0.1880000 0.90 0.90 0.90 Scandium #> 23 0.0840000 0.75 0.76 0.78 Titanium #> 24 0.5250000 0.65 0.65 0.67 Vanadium #> 25 0.6758400 0.54 0.60 0.78 Chromium #> 26 0.0000000 0.61 0.48 0.78 Manganese #> 27 0.1510000 0.88 0.40 0.20 Iron #> 28 0.6633000 0.94 0.56 0.63 Cobalt #> 29 1.1571600 0.31 0.82 0.31 Nickel #> 30 1.2357800 0.78 0.50 0.20 Copper #> 31 0.0000000 0.49 0.50 0.69 Zinc #> 32 0.4100000 0.76 0.56 0.56 Gallium #> 33 1.2327120 0.40 0.56 0.56 Germanium #> 34 0.8140000 0.74 0.50 0.89 Arsenic #> 35 2.0206700 1.00 0.63 0.00 Selenium #> 36 3.3635880 0.65 0.16 0.16 Bromine #> 37 0.0000000 0.36 0.72 0.82 Krypton #> 38 0.4859160 0.44 0.18 0.69 Rubidium #> 39 0.0520600 0.00 1.00 0.00 Strontium #> 40 0.3070000 0.58 1.00 1.00 Yttrium #> 41 0.4260000 0.58 0.88 0.88 Zirconium #> 42 0.8930000 0.45 0.76 0.79 Niobium #> 43 0.7472000 0.33 0.71 0.71 Molybdenum #> 44 0.5500000 0.23 0.62 0.62 Technetium #> 45 1.0463800 0.14 0.56 0.56 Ruthenium #> 46 1.1428900 0.04 0.49 0.55 Rhodium #> 47 0.5621400 0.00 0.41 0.52 Palladium #> 48 1.3044700 0.88 0.88 1.00 Silver #> 49 0.0000000 1.00 0.85 0.56 Cadmium #> 50 0.4040000 0.65 0.46 0.45 Indium #> 51 1.1120660 0.40 0.50 0.50 Tin #> 52 1.0474010 0.62 0.39 0.71 Antimony #> 53 1.9708750 0.83 0.48 0.00 Tellurium #> 54 3.0590380 0.58 0.00 0.58 Iodine #> 55 0.0000000 0.26 0.62 0.69 Xenon #> 56 0.4716260 0.34 0.09 0.56 Caesium #> 57 0.1446200 0.00 0.79 0.00 Barium #> 58 0.4700000 0.44 0.83 1.00 Lanthanum #> 59 0.5000000 1.00 1.00 0.78 Cerium #> 60 0.5000000 0.85 1.00 0.78 Praseodymium #> 61 0.5000000 0.78 1.00 0.78 Neodymium #> 62 0.5000000 0.64 1.00 0.78 Promethium #> 63 0.5000000 0.56 1.00 0.78 Samarium #> 64 0.5000000 0.38 1.00 0.78 Europium #> 65 0.5000000 0.27 1.00 0.78 Gadolinium #> 66 0.5000000 0.19 1.00 0.78 Terbium #> 67 0.5000000 0.12 1.00 0.78 Dysprosium #> 68 0.5000000 0.00 1.00 0.61 Holmium #> 69 0.5000000 0.00 0.90 0.46 Erbium #> 70 0.5000000 0.00 0.83 0.32 Thulium #> 71 0.5000000 0.00 0.75 0.22 Ytterbium #> 72 0.5000000 0.00 0.67 0.14 Lutetium #> 73 0.0000000 0.30 0.76 1.00 Hafnium #> 74 0.3220000 0.30 0.65 1.00 Tantalum #> 75 0.8150000 0.13 0.58 0.84 Tungsten #> 76 0.1500000 0.15 0.49 0.67 Rhenium #> 77 1.0778000 0.15 0.40 0.59 Osmium #> 78 1.5643600 0.09 0.33 0.53 Iridium #> 79 2.1251000 0.96 0.93 0.82 Platinum #> 80 2.3086100 0.80 0.82 0.12 Gold #> 81 0.0000000 0.71 0.71 0.76 Mercury #> 82 0.3770000 0.65 0.33 0.30 Thallium #> 83 0.3640000 0.34 0.35 0.38 Lead #> 84 0.9423630 0.62 0.31 0.71 Bismuth #> 85 1.9000000 0.67 0.36 0.00 Polonium #> 86 2.8000000 0.46 0.31 0.27 Astatine #> 87 0.0000000 0.26 0.51 0.59 Radon #> 88 0.0000000 0.26 0.00 0.40 Francium #> 89 0.0000000 0.00 0.49 0.00 Radium #> 90 0.0000000 0.44 0.67 0.98 Actinium #> 91 0.0000000 0.00 0.73 1.00 Thorium #> 92 0.0000000 0.00 0.63 1.00 Protactinium #> 93 0.0000000 0.00 0.56 1.00 Uranium #> 94 0.0000000 0.00 0.50 1.00 Neptunium #> 95 0.0000000 0.00 0.42 1.00 Plutonium #> 96 0.0000000 0.33 0.36 0.95 Americium #> 97 0.0000000 0.47 0.36 0.89 Curium #> 98 0.0000000 0.54 0.31 0.89 Berkelium #> 99 0.0000000 0.63 0.21 0.83 Californium #> 100 0.0000000 0.70 0.12 0.83 Einsteinium #> 101 0.0000000 0.70 0.12 0.73 Fermium #> 102 0.0000000 0.70 0.05 0.65 Mendelevium #> 103 0.0000000 0.74 0.05 0.53 Nobelium #> 104 0.0000000 0.78 0.00 0.40 Lawrencium #> 105 0.0000000 0.80 0.00 0.35 Rutherfordium #> 106 0.0000000 0.82 0.00 0.31 Dubnium #> 107 0.0000000 0.85 0.00 0.27 Seaborgium #> 108 0.0000000 0.88 0.00 0.22 Bohrium #> 109 0.0000000 0.90 0.00 0.18 Hassium #> 110 0.0000000 0.92 0.00 0.15 Meitnerium #> 111 0.0000000 0.93 0.00 0.14 Darmstadtium #> 112 0.0000000 0.94 0.00 0.13 Roentgenium #> 113 0.0000000 0.95 0.00 0.12 Copernicium #> 114 0.0000000 0.96 0.00 0.11 Ununtrium #> 115 0.0000000 0.97 0.00 0.10 Ununquadium #> 116 0.0000000 0.98 0.00 0.09 Ununpentium #> 117 0.0000000 0.99 0.00 0.08 Ununhexium# Get the mass of some elements symb <- c("C","O","H") elements[match(symb,elements[,"symb"]),"mass"]#> [1] 12.01070 15.99940 1.00794# Get the van der Waals radii of some elements symb <- c("C","O","H") elements[match(symb,elements[,"symb"]),"rvdw"]#> [1] 1.70 1.52 1.10