Example HenryWin Data Entry, Structure Window, and Results

The HenryWin Program has three separate, place-able Windows: (1) a data entry window, (2) a detail results window, (3) and a structure depiction window. An example data entry screen and structure window are shown here. The example results output is shown below.

Henry Estimation Results for Toluene with Temperature Variation

Bond Est :  5.95E-003 atm-m3/mole

Group Est:  5.73E-003 atm-m3/mole

SMILES : c1ccccc1C

CHEM   : Toluene

MOL FOR: C7 H8 

MOL WT : 92.14

------------------- HENRYWIN v3.04 Results -----------------

Experimental Database Structure Match:

  Name     :  TOLUENE

  CAS Num  :  000108-88-3

  Exp HLC  :  6.64E-03 atm-m3/mole

  Temper   :  25 deg C

  Exp Ref  :  MACKAY,D ET AL. (1979) 

Henry LC Temperature Variation: 

  Source:  LEIGHTON,DTJR & CALO,JM (1981)

  log(e) HLC (mole fraction) = 18.4600 - (3751/T) {T in deg K}

  Temp (C)   atm-m3/mole   unitless

  --------   -----------   --------

      0       0.00204       0.0908    

      5       0.00261       0.114     

     10       0.00331       0.142     

     15       0.00416       0.176     

     20       0.00519       0.216     

     25       0.00644       0.263   

     30       0.00792       0.318     

     35       0.00968       0.383     

     40       0.0118        0.458     

     45       0.0142        0.544     

     50       0.017         0.642     

----------+---------------------------------------+-------+--------- 

   CLASS  |  BOND CONTRIBUTION DESCRIPTION        |COMMENT|  VALUE

----------+---------------------------------------+-------+--------- 

 HYDROGEN |3  Hydrogen to Carbon (aliphatic) Bonds|       | -0.3590

 HYDROGEN |5  Hydrogen to Carbon (aromatic) Bonds |       | -0.7715

 FRAGMENT |1  C-Car                               |       |  0.1619

 FRAGMENT |6  Car-Car                             |       |  1.5828

----------+---------------------------------------+-------+---------

 RESULT   |BOND ESTIMATION METHOD for LWAPC VALUE |  TOTAL|  0.614

----------+---------------------------------------+-------+--------- 

HENRYs LAW CONSTANT at 25 deg C = 5.95E-003 atm-m3/mole

                                = 2.43E-001 unitless

-------+-------------------------------------------+-------+--------

       |      GROUP CONTRIBUTION DESCRIPTION       |COMMENT|  VALUE 

-------+-------------------------------------------+-------+--------

       |         1  CH3 (X)                        |       | -0.62

       |         5  Car-H (Car)(Car)               |       |  0.55

       |         1  Car (C)(Car)(Car)              |       |  0.70

-------+-------------------------------------------+-------+--------

 RESULT|GROUP ESTIMATION METHOD for LOG GAMMA VALUE| TOTAL |  0.63

-------+-------------------------------------------+-------+--------

HENRYs LAW CONSTANT at 25 deg C = 5.73E-003 atm-m3/mole

                                = 2.34E-001 unitless