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trans-1,2-Cyclohexanedicarboxylic acid
trans-1,2-Cyclohexanedicarboxylic acid ID: API-45516
CAS:2305-32-0
Supplier:APIchem

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SMILES:OC(=O)C1C(CCCC1)C(=O)O	ChemMol.com
FORMULA: C8H12O4
MASS: 172.1785
EXACT MASS: 172.0735589
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    1.7320     2.6458     0.0000 
   O   4    2.6457     1.7321     1.0000     0.0000 
   C   5    1.7320     2.6458     1.7320     2.0000     0.0000 
   C   6    2.6457     1.7321     2.0000     1.7320     1.0000     0.0000 
   C   7    2.0000     3.4641     2.6457     2.9999     1.0000     1.7320 
   C   8    3.4641     2.0000     3.0000     2.6457     1.7320     1.0000 
   C   9    3.0000     3.6055     3.4641     3.6055     1.7320     2.0000 
   C  10    3.6055     3.0000     3.6055     3.4641     2.0000     1.7320 
   C  11    1.0000     3.0000     1.0000     1.7320     1.0000     1.7320 
   C  12    2.9999     1.0001     1.7320     1.0000     1.7320     1.0000 
   H  13    1.2346     3.2380     1.8397     2.3716     0.6201     1.6200 
   H  14    2.2145     1.8397     1.3800     1.2346     0.8743     0.6200 
   H  15    2.1944     4.0761     3.1512     3.5888     1.5968     2.3451 
   H  16    1.4332     3.7221     2.4059     2.9561     1.0813     2.0295 
   H  17    3.7220     1.4332     2.9561     2.4059     2.0295     1.0812 
   H  18    4.0761     2.1943     3.5889     3.1512     2.3451     1.5967 
   H  19    3.5889     4.0024     4.0761     4.1712     2.3451     2.5068 
   H  20    2.9561     4.1713     3.7220     4.0023     2.0295     2.5068 
   H  21    4.1712     2.9561     4.0023     3.7220     2.5068     2.0295 
   H  22    4.0023     3.5888     4.1712     4.0760     2.5068     2.3450 
   H  23    4.3433     0.6200     2.8292     1.8397     3.1408     2.2901 
   H  24    0.6200     4.3433     1.8396     2.8291     2.2901     3.1407 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     1.0000     0.0000 
   C  11    1.7320     2.6457     2.6457     3.0000     0.0000 
   C  12    2.6457     1.7320     2.9999     2.6457     2.0000     0.0000 
   H  13    0.8743     2.2901     1.8397     2.3716     0.8743     2.2901 
   H  14    1.8396     1.6200     2.3715     2.2901     1.2346     0.8743 
   H  15    0.6200     2.5068     1.0812     2.0295     2.1829     3.2656 
   H  16    0.6200     2.5068     1.5967     2.3451     1.4156     2.8113 
   H  17    2.5068     0.6200     2.3451     1.5968     2.8113     1.4155 
   H  18    2.5068     0.6200     2.0295     1.0813     3.2657     2.1828 
   H  19    1.5967     2.0295     0.6200     1.0813     3.2657     3.4977 
   H  20    1.0812     2.3451     0.6200     1.5968     2.8113     3.4977 
   H  21    2.3450     1.0812     1.5967     0.6199     3.4977     2.8113 
   H  22    2.0295     1.5967     1.0812     0.6199     3.4977     3.2656 
   H  23    4.0130     2.6200     4.2100     3.6200     3.3533     1.4158 
   H  24    2.6200     4.0130     3.6200     4.2100     1.4158     3.3532 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.4158     0.0000 
   H  15    1.3134     2.4530     0.0000 
   H  16    0.5869     1.9445     0.7971     0.0000 
   H  17    2.6367     1.6309     3.0556     2.9499     0.0000 
   H  18    2.8867     2.2128     2.9499     3.0557     0.7971     0.0000 
   H  19    2.4530     2.9379     1.5278     2.1652     2.6463     2.1562 
   H  20    1.9444     2.7883     0.7846     1.5278     2.9532     2.6463 
   H  21    2.9378     2.6367     2.6462     2.9532     1.5278     0.7847 
   H  22    2.7883     2.8866     2.1561     2.6463     2.1652     1.5278 
   H  23    3.7059     2.2901     4.6305     4.2219     2.0484     2.7951 
   H  24    1.8397     2.6457     2.7952     2.0484     4.2219     4.6305 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.5278     2.1652     0.0000 
   H  22    0.7847     1.5278     0.7970     0.0000 
   H  23    4.6187     4.7658     3.5650     4.2079     0.0000 
   H  24    4.2079     3.5650     4.7657     4.6186     4.6200     0.0000 




ATOMIC CHARGES
   O   1   -0.4804037609
   O   2   -0.4804037609
   O   3   -0.2506825970
   O   4   -0.2506825970
   C   5    0.0691129322
   C   6    0.0691129322
   C   7   -0.0393326779
   C   8   -0.0393326779
   C   9   -0.0522632242
   C  10   -0.0522632242
   C  11    0.3086153012
   C  12    0.3086153012
   H  13    0.0421351637
   H  14    0.0421351637
   H  15    0.0273298345
   H  16    0.0273298345
   H  17    0.0273298345
   H  18    0.0273298345
   H  19    0.0265493238
   H  20    0.0265493238
   H  21    0.0265493238
   H  22    0.0265493238
   H  23    0.2950605462
   H  24    0.2950605462


BOND ANGLES
  11    1   24   C2   O3   HO    120.001
  12    2   23   C2   O3   HO    120.000
   6    5    7   C3   C3   C3    119.999
   6    5   11   C3   C3   C2    120.001
   6    5   13   C3   C3   HC    179.974
   7    5   11   C3   C3   C2    120.001
   7    5   13   C3   C3   HC     59.998
  11    5   13   C2   C3   HC     60.003
   5    6    8   C3   C3   C3    120.001
   5    6   12   C3   C3   C2    119.999
   5    6   14   C3   C3   HC     59.999
   8    6   12   C3   C3   C2    120.001
   8    6   14   C3   C3   HC    179.974
  12    6   14   C2   C3   HC     59.999
   5    7    9   C3   C3   C3    120.001
   5    7   15   C3   C3   HC    160.002
   5    7   16   C3   C3   HC     80.004
   9    7   15   C3   C3   HC     79.997
   9    7   16   C3   C3   HC    159.996
  15    7   16   HC   C3   HC     79.999
   6    8   10   C3   C3   C3    120.001
   6    8   17   C3   C3   HC     79.997
   6    8   18   C3   C3   HC    159.996
  10    8   17   C3   C3   HC    160.002
  10    8   18   C3   C3   HC     80.004
  17    8   18   HC   C3   HC     79.999
   7    9   10   C3   C3   C3    120.001
   7    9   19   C3   C3   HC    159.996
   7    9   20   C3   C3   HC     79.997
  10    9   19   C3   C3   HC     80.004
  10    9   20   C3   C3   HC    160.002
  19    9   20   HC   C3   HC     79.999
   8   10    9   C3   C3   C3    119.999
   8   10   21   C3   C3   HC     80.000
   8   10   22   C3   C3   HC    160.002
   9   10   21   C3   C3   HC    160.002
   9   10   22   C3   C3   HC     80.000
  21   10   22   HC   C3   HC     80.002
   1   11    3   O3   C2   O2    119.999
   1   11    5   O3   C2   C3    120.001
   3   11    5   O2   C2   C3    120.001
   2   12    4   O3   C2   O2    119.998
   2   12    6   O3   C2   C3    120.001
   4   12    6   O2   C2   C3    120.001


TORSION ANGLES
  24    1   11    3      0.026
  24    1   11    5    179.974
  23    2   12    4      0.026
  23    2   12    6    179.974
   7    5    6    8      0.026
   7    5    6   12    179.974
   7    5    6   14    179.974
  11    5    6    8    179.974
  11    5    6   12      0.026
  11    5    6   14      0.026
  13    5    6    8      0.026
  13    5    6   12    179.974
  13    5    6   14    179.974
   6    5    7    9      0.026
   6    5    7   15    179.974
   6    5    7   16    179.974
  11    5    7    9    179.974
  11    5    7   15      0.026
  11    5    7   16      0.026
  13    5    7    9    179.974
  13    5    7   15      0.026
  13    5    7   16      0.026
   6    5   11    1    179.974
   6    5   11    3      0.026
   7    5   11    1      0.026
   7    5   11    3    179.974
  13    5   11    1      0.026
  13    5   11    3    179.974
   5    6    8   10      0.026
   5    6    8   17    179.974
   5    6    8   18    179.974
  12    6    8   10    179.974
  12    6    8   17      0.026
  12    6    8   18      0.026
  14    6    8   10    180.000
  14    6    8   17    180.000
  14    6    8   18    180.000
   5    6   12    2    179.974
   5    6   12    4      0.026
   8    6   12    2      0.026
   8    6   12    4    179.974
  14    6   12    2    179.974
  14    6   12    4      0.026
   5    7    9   10      0.026
   5    7    9   19    179.974
   5    7    9   20    179.974
  15    7    9   10    179.974
  15    7    9   19      0.026
  15    7    9   20      0.026
  16    7    9   10    179.974
  16    7    9   19      0.026
  16    7    9   20      0.026
   6    8   10    9      0.026
   6    8   10   21    179.974
   6    8   10   22    179.974
  17    8   10    9    179.974
  17    8   10   21      0.026
  17    8   10   22      0.026
  18    8   10    9    179.974
  18    8   10   21      0.026
  18    8   10   22      0.026
   7    9   10    8      0.026
   7    9   10   21    179.974
   7    9   10   22    179.974
  19    9   10    8    179.974
  19    9   10   21      0.026
  19    9   10   22      0.026
  20    9   10    8    179.974
  20    9   10   21      0.026
  20    9   10   22      0.026


CHIRAL ATOMS
  20    9   10   22      0.026
  20    9   10   22      0.026