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FORMULAS FOR CALCULATING THE HEATING VALUE OF COAL AND COAL

CHAR: DEVELOPMENT,
TESTS AND USES
D. M. Mason and K. Gandhi
I n s t i t u t e of Gas Technology
3424 S. State S t .
Chicago, I l l i n o i s 60616
The heating ( c a l o r i f i c ) value of coal and char is of great importance i n the
conversion of coal t o o t h e r u s e f u l forms of f u e l , as w e l l as i n its d i r e c t use.
The significance of the c o r r e l a t i o n of heating value with composition i n ordinary
f u e l usage is shown by the development, as early as 1940, of some 9 d i f f e r e n t formulas
for c a l c u l a t i n g heating value from the ultimate analysis and 11 formulas for
c a l c u l a t i n g it from the proximate analysis (1).
formulas have been proposed within the last three years (2,3,4). The c o r r e l a t i o n
is perhaps of even greater importance for the r a t i o n a l i z a t i o n and modeling of conversion
processes now being developed.
Three a d d i t i o n a l ultimate analysis
Our own work on t h i s problem was carried out for a project on preparation of
a "Coal Conversion Systems Technical Data Book,"
of Energy and its predecessors.
supported by the U.S. Department
A data base (including experimental heating v a l u e s , ultimate analyses and some
other parameters) was e s t a b l i s h e d , consisting of 1 2 1 samples from the Coal Research
Section of Pennsylvania State University ( 5 ) , and 681 samples analyzed by the Bureau
of Mines and reported in various s t a t e and Federal government publications (6,7,8,9).
The Penn State samples, representing large deposits of coal, had been selected f o r
tabulation in the Data Book (10). The data base covers a wide range of coal f i e l d s
of the United States.
Four formulas were selected for test. They are as follows:
Dulong (1)
Q = 145.44 C + 620.28 H + 40.5 S - 77.54 (0)
Boie (11)
Q=
Grummel and Davis (1,121
151.2 C + 499.77 H + 45.0 S - 47.7 (O)+ 27.0 N
9 = [ ~~~~~~ + 424.621 [C/3 + H -(0)/8 + s/8]
Mott and Spooner (1,13)
Q = 144.54 C + 610.2 H + 40.5 S - 62.46 (0) ( 0 ) 5 15%
30 96(0)
Q = 144.54 C + 610.2 H + 40.5 S - [65.88 - --("1--0-](0O)- A) (O) > 15%
235
3)
In the above, Q is the gross heating value in Btu/lb on the dry basis and C , H,
S, (O), N, and A are the respective contents o i carbon, hydrogen, s u l f u r , oxygen,
nitrogen, and ash in weight percent, a l s o on the dry b a s i s .
For a f a i r test of the formulas on samples representing commercial coal we
eliminated samples with more than 30% ash, leaving a t o t a l of 775 samples in the
data bank. Results of applying t h e s e v e r a l formulas separately t o the various ranks
of coal and a l s o t o the combined ( a l l ranks) data are presented i n Table 1. The
bias (average a l g e b r a i c d i f f e r e n c e between observed and calculated values) and the
standard deviation a f t e r c o r r e c t i o n for the bias are the most s i g n i f i c a n t c r i t e r
ia.
For most of the formulas there are large differences i n bias among d i f f e r e n t ranks
of coal, so we have c a l c u l a t e d standard deviations f o r each rank a f t e r correcting
f o r t h e bias shown for t h a t rank. The standard deviation is a l s o given with
application of a bias c o r r e c t i o n averaged over a l l ranks. Note t h a t the often-used
Dulong formula has a s u b s t a n t i a l bias f o r a l l ranks, but of opposite s i g n f o r lowrank
coals compared with bituminous and a n t h r a c i t e c o a l s . Thus the overall bias
is low, but no advantage is gained by its a p p l i c a t i o n . Also note t h a t although
r e s u l t s from the Boie equation have the highest bias of any, a f t e r application of
an o v e r a l l b i a s c o r r e c t i o n t h e r e s u l t s are among the best.
In addition t o c a l c u l a t i o n with the formulas per se, we a l s o calculated heating
values by use of Given and Yarzab's modified Parr equation for mineral matter content,
and t h e i r corrections to obtain carbon, hydrogen, s u l f u r and oxygen on a mineralmatter-
free basis (14). This c a l c u l a t i o n requires values for p y r i t i c s u l f u r t h a t
were n o t a v a i l a b l e for some of the samples. Kesults obtained with the modified Mott-
Spooner equations on 646 sariples having p y r i t i c s u l f u r contents are also shown i n
Table 1; r e s u l t s from other formulas were improved, but the Mott-Spooner equation
gave t h e b e s t r e s u l t s . Details of t h i s c a l c u l a t i o n and f u l l r e s u l t s a r e
reported
elsewhere (15).
The data bank was a l s o subjected t o a l e a s t squares regression a n a l y s i s . Carbon,
hydrogen, s u l f u r , ash, and oxygen terms were s i g n i f i c a n t ; nitrogen and cross and
square terms were not. To avoid the implied necessity of determining nitrogen, we
adopted an oxygen-plus-nitrogen term.
as the Data Book Equation, was as follows:
The r e s u l t i n g equation, which we r e f e r to here
Q = 146.58 C + 568.78 H + 29.4 S - 6.58 A - 51.53 (0 + N) 5 4
When 100- C-H-S-A is s u b s t i t u t e d for O+N, an equivalent form is obtained:
Q = 198.11 C + 620.31 H + 80.93 S + 44.95 A - 5153 5b )
Results from t h i s new formula are a l s o shown in Table 1. The bias f o r d i f f e r e n t ranks
of coal ranges only from -45 Btu/lb on l i g n i t e t o 1 3 Btu/lb on subbituminous coal and
does not show a trend with rank. The standard deviation is s i g n i f i c a n t l y l e s s than
those of t h e o t h e r unmodified formulas, even a f t e r improving these by a bias correction.
The new formula has about the same accuracy as the Mott-Spooner with modified
Parr c o r r e c t i o n s , but the latter is more complicated and requires p y r i t i c sulfur
determination.
The e f f e c t of ash content on the accuracy and precision of the formula was investigated,
with the r e s u l t s shown i n Table 2. For t h i s test, the formula was also
applied to the 27 high-ash samples t h a t had been removed from the data bank.
236
Table 1. TEST OF FORMULAS FOR CALCULATION OF HEATING VALUE
Standard Deviation
Average Before After After Over-
No. of Absolute Bias Rank Bias all Bias**
Samples Deviation Correction Correction Correction
Btu/lb
Dulong
Anthracite
Bituminous
Subbituminous
Lignite
A l l Ranks
_Bo_ie
Anthracite
Bituminous
Subbituminous
Lignite
A l l Ranks
Grummel and Davis
Anthracite
Bituminous
Subbituminous
Lignite
A l l Ranks
Mott and Spooner
Anthracite
Bituminous
Subbituminous
Lignite
A l l Ranks
40
406
130
14 9
775
40
406
180
149
775
40
406
180
14 9
775
40
406
180
149
775
Mott & Spooner,
Modified Parr Basis
A l l Ranks 646
New Formula
Anthracite 40
Bituminous 406
Subbituminous 180
Lignite 149
A l l Ranks 775
137
181
174
218
184
400
253
217
301
262
107
164
130
127
146
84
160
113
124
138
106
73
90
103
96
93
-123
-138
127
174
-15
-400
-248
-207
-298
-256
79
-128
46
39
-44
-56
-134
-31
-85
-96
42
-14
10
13
-45
0
157
221
213
255
223
417
279
249
330
291
134
208
16 8
171
189
107
197
152
170
178
-
93
124
140
137
129
* Average observed value - average calculated value
** Bias obtained over a l l ranks
97
173
170
185
-
100
129
138
138
-
106
164
161
16 7
-
91
144
14 9
147
-
-
92
12 3
139
129
129
237
146
212
222
266
222
17 7
129
146
145
13 9
165
184
185
187
184
100
149
162
147
150
132
93
124
140
13 7
129
Table 2. EFFECT OF ASH CONTENT ON THE CALCULA'I'ION OF HEATING VALUE
Ash Content, Number of Avg. Absolute Standard
W t % Samples Di f ference -B-ia s* Deviat ion
0-10
10-20
20- 30
> 30
394
320
61
27
82
104
112
155
6 113
-15 144
26 141
20 211
*

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