13C NMR correlation

13C NMR PARAMETER CALCULATOR

The following calculator estimates four measurements of the chemical structure of coal (13C NMR) based on the coal's elemental composition and ASTM volatile matter content. Click here details about the correlation.

Inputs

Weight Percent Carbon (daf):      

Weight Percent Hydrogen (daf):    

Weight Percent Nitrogen (daf):    

Weight Percent Oxygen (daf):      

ASTM Volatile Matter (daf):

Results

M del:               

MW per cluster:      

Po:                  

sigma+1:             

c0:


The Correlation:


Equation to calculate M del, MW, Po and sigma+1:

Y = c1+c2*C+c3*C^2+c4*H+c5*H^2+c6*O+c7*O^2+c8*VM+c9*VM^2

	where:
	C = Weight Percent Carbon (daf)
	H = Weight Percent Hydrogen (daf)
	N = Weight Percent Nitrogen (daf)
	O = Weight Percent Oxygen (daf)
	VM = ASTM Volatile Matter (daf)

Coefficients:



         M del           MW           Po           sigma+1
-----------------------------------------------------------------
    |
c1  |  421.957        1301.41      0.489809       -52.1054
    |
c2  | -8.64692        16.3879     -0.00981566      1.63872
    |
c3  |  0.0463894     -0.187493     0.000133046    -0.0107548
    |
c4  | -8.47272       -454.773      0.155483       -1.23688
    |
c5  |  1.18173        51.7109     -0.0243873       0.0931937
    |
c6  |  1.15366       -10.0720      0.00705248     -0.165673
    |
c7  | -0.0434024      0.0760827    0.000219163     0.00409556
    |
c8  |  0.556772       1.36022     -0.0110498       0.00926097
    |
c9  | -0.00654575    -0.0313561    0.000100939    -0.0000826717
CPD model calculations also require values for c0, the fraction of stable bridges. The correlation for c0 that seems to work best is as follows:

For %C > 85.9% (daf), c0 = 0.1183*%C - 10.16, with a maximum value of 0.36.
For %O > 12.5% (daf), c0 = 0.014*%O - 0.175, with a maximum value of 0.15.

Otherwise, c0 = 0.0.

Click here for more details about the correlation.

If you have any questions or comments about this correlation or this site, please contact:

Dr. Thomas H. Fletcher:                    

E-mail: tom_fletcher@byu.edu        


Home Page: http://www.et.byu.edu/~tom      Home Page:
http://www.et.byu.edu/~genettid