Appendix C

Format for Thermodynamic Data Coefficients

This appendix explains the format for data contained in the file thermo.inp (app. D). Equations (1) to (3) are
repeated here for convenience:
C po (T )/R = a1T–2 + a2T–1 + a3 + a4T + a5T 2 + a6T 3+ a7T 4 (1)

Ho(T)/RT = –a1T –2 + a2lnT/T + a3 + a4T/2 + a5T 2/3 + a6T 3/4 + a7T 4/5 + b1/T (2)

So(T)/R = –a1T–2/2 – a2T–1 + a3lnT + a4T + a5T 2/2 + a6T 3/3 + a7T 4/4 + b2 (3)

TABLE C1.—FORTRAN FORMAT USED FOR DATA IN APPENDIX D

Record Contents FORTRAN Columns
format
1 Species name or formula A16 1 to 16
Comments and data sources A62 19 to 80
2 Number of T intervals I2 1 to 2
Reference date code A6 4 to 9
Chemical formula—symbols (all capitals) and numbers 5(A2, F6.2) 11 to 50
Zero for gas; nonzero for condenseda I2 51 to 52
Molecular weight F13.7 53 to 65
Heat of formation at 298.15 K, J/mol F15.5 66 to 80
3 Temperature range 2F11.3 1 to 22
Number of coefficients for C po (T )/ R (always seven) I1 23
o
T exponents in empirical equation for Cp (T)/R 8F5.1 24 to 63
[always –2, –1, 0, 1, 2, 3, 4; see eq. (1)]
Ho(298.15) – Ho(0) J/mol, if available F15.3 66 to 80

4 First five coefficients for C (T )/ R, eq. (1)

o
p 5D16.9 1 to 80
5 Last two coefficients for C (T )/ R, eq. (1)
o
p 2D16.9 1 to 32
Integration constants b1 and b2, eqs. (2) and (3) 2D16.9 49 to 80
- Repeat 3, 4, and 5 for each interval --------- ----------
a
Condensed phases are numbered in increasing order by temperature.

For example, the following data are for condensed titanium nitride:

12345678901234567890123456789012345678901234567890123456789012345678901234567890
10 20 30 40 50 60 70 80

1 TiN(cr) Chase,1998 pp1612−4. 1

2 2 j 6/68 TI 1.00N 1.00 0.00 0.00 0.00 1 61.87374 −337648.800 2
3 200.000 800.0007 −2.0 −1.0 0.0 1.0 2.0 3.0 4.0 0.0 5487.000 3
4 −5.479117220D+05 9.328691110D+03−6.386263890D+01 2.429925456D−01−4.304234520D−04 4
5 3.792645100D−07−1.317412256D−10 −8.424256140D+04 3.392988560D+02 5
6 800.000 3220.0007 −2.0 −1.0 0.0 1.0 2.0 3.0 4.0 0.0 5487.000 6
7 −3.656247060D+05 1.265730431D+03 3.831711190D+00 1.632900455D−03−1.062786626D−07 7
8 1.310931390D−11−5.770548410D−16 −5.027654400D+04−1.652632899D+01 8
9 TiN(L) Chase,1998 pp1612-4. 9
10 1 j 6/68 TI 1.00N 1.00 0.00 0.00 0.00 2 61.87374 −337648.800 10
11 3220.000 6000.0007 −2.0 −1.0 0.0 1.0 2.0 3.0 4.0 0.0 5487.000 11
12 0.000000000D+00 0.000000000D+00 7.548249987D+00 0.000000000D+00 0.000000000D+00 12
13 0.000000000D+00 0.000000000D+00 −3.626039860D+04−3.958296649D+01 13

12345678901234567890123456789012345678901234567890123456789012345678901234567890
10 20 30 40 50 60 70 80

NASA/TP—2002-211556 43
 Appendix C (concluded)

There are two sets of data: one for the crystal and one for the liquid. We focus first on the crystalline phase (records 1 to 8):
record 1 lists the name as TiN(cr) and tells us that the data for this phase originated from Chase (1998), pp. 1612–1614.
Record 2 gives the following information:

TABLE C2.—EXPLANATION OF SECOND RECORD FOR TiN(cr) DATA

Columns Contents Explanation

2 2 Number of intervals covered by the data

4 to 9 j 6/68 Internal NASA reference code (see app. D)
11 to 26 TI 1.00N 1.00 Molecular formula [unused places (11 to 50)
filled with blanks and zeros]
52 1 (First) condensed phase
58 to 65 61.87374 Molecular weight
70 to 80 –337648.800 Δf Ho (298.15) in J/mol

Records 3 to 5 cover the temperature interval 200 to 800 K. The single digit “7” after the temperature range says
that Cpo (T )/R is described by seven coefficients in each interval. The next eight 5-place fields on record 3 list the
temperature exponents in the empirical equation for C po (T )/ R used in this temperature interval. The last entry on
record 3 contains a value of 5487.00 J/mol for Ho(298.15) – Ho(0). This field will contain the number 0.0000 if
Ho(298.15) – Ho(0) is not available. Records 4 to 5 contain the coefficients a1 through a7, b1, and b2 for TiN(cr)
for the temperature range 200 to 800 K; records 7 to 8 contain these coefficients for the temperature range 800 to
3220 K. Both intervals use equation (1) to describe C po (T )/ R.
Immediately following the TiN(cr) data block are data for the liquid. The temperature range 3220 K (melting
point) to 6000 K is covered by one set of coefficients, again with seven terms for C po (T )/ R and again in the form
of equation (1). The zero values listed for all constants except a3 indicate that the heat capacity is a constant, and
in accordance with equation (1), C po (T )/ R = 7.548249987.

44 NASA/TP—2002-211556
 Appendix D
Listing of NASA Glenn Thermodynamic Data Coefficients

The remainder of this appendix is a listing of the data file “thermo.inp,” which is the subject of this report.
The initial lines that start with an exclamation point are comments. See the text and Appendix C for a further
explanation of these data.

! SIX-CHARACTER REFERENCE-DATE CODES

!
! Letters Reference Numbers
!
! j NIST-JANAF Thermochemical Month/year of table
! Tables. Chase,1998
!
! tpis Thermodynamic Properties of Year of volume
! Individual Substances. Gurvich,
! 1978,1979,1982,1989,1991,1996
!
! n TRC Thermodynamic Tables, NIST Month/year of table
!
! bar Barin: Thermochemical Data of Year of volume
! Pure Substances. Barin,1989
!
! coda CODATA Key Values for Year of volume
! Thermodynamics. Cox,1989
!
! srd Standard Reference Data Year of J. Phys. Chem. Ref.
! Data journal
!
!
! ORDER OF SPECIES

1) Gaseous products/reactants, pages 45–210

2) Condensed products/reactants, pages 210–276
3) Gaseous/condensed reactants only, pages 276–280

thermo
200.00 1000.00 6000.00 20000. 3/19/02
e- Ref-Species. Chase,1998 3/82.
3 g12/98 E 1.00 0.00 0.00 0.00 0.00 0.000548579903 0.000
298.150 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00
0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00
0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00
0.000000000D+00 0.000000000D+00 -7.453750000D+02-1.172081224D+01
Ag Hf:Cox,1989. Moore,1971. Gordon,1999.
3 g10/97 AG 1.00 0.00 0.00 0.00 0.00 0 107.8682000 284900.000
200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
0.000000000D+00 0.000000000D+00 2.500000000D+00 0.000000000D+00 0.000000000D+00
0.000000000D+00 0.000000000D+00 3.352002370D+04 6.562819350D+00
1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
-3.309926370D+05 9.820086420D+02 1.381179917D+00 6.170899990D-04-1.688114600D-07
2.008826848D-11-5.627285655D-16 2.726719171D+04 1.456862733D+01
6000.000 20000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428
-3.717441500D+08 2.758069172D+05-7.385982610D+01 9.606158720D-03-5.393935740D-07
1.358856730D-11-1.272610104D-16 -2.107724971D+06 6.628374570D+02

NASA/TP—2002-211556 45