A

Tables of Property Values

by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

Table Page
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

A l Physical Constants and Perfect-Gas Heat-Capacity Coefficients 314

Tb normal boiling temperature
Tc, Pc, Vc critical temperature, pressure, volume
Dipm, a> dipole moment, Pitzer's acentric factor
Cp t coefficients of perfect-gas isobaric heat-capacity
expansion in temperature, given by
C g C + C
p = P,0 P,\T+CP,2T2 +C
P,3T3

A2 Vapour-Pressure Coefficients of Antoine Equation 322

Valid between 7*min and Tm3x with pressure P in kPa
log10 P= A-B/{C+T)
A3 Wu-Stiel Parameter Y 326
A4 Wilson Parameters XUIR and k2xIR 327
Valid at pressure P and all temperatures or only at temperature T.
A5 T-K-Wilson Parameters knIR and k2XIR 330
Valid at pressure P and all temperatures or only at temperature T.
A6 NRTL (Renon) Parameters gn/R> 8i\lR a n d «12 331

Valid at pressure P and all temperatures or only at temperature T.

A7 UNIQUAC Parameters unIR and « 2 ,//? 332
Valid at temperature T.
A8 UNIQUAC Parameters r, q, and q' 335
A9 Lennard-Jones Potential Parameters a and e/kB 336
A10 Liquid-Viscosity Coefficients of Selected Compounds 337
2 3
ln(^ 29815K )= A + B/T*+OT* +D/T* , f* = T / 298.15 K
All Liquid-Thermal Conductivity Coefficients of Selected Compounds 338
2
A/A29SISK=A + BT*+CT* , T*= Tl 298.15 K

REFERENCES 339
 314 Appendix A

Table Al Physical Constants and Perfect-Gas Heat-Capacity Coefficients

Compound Name Formula ■pb Dipm CO

3
K K MPa cm -mol"' debye
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

/. Alkanes
methane CH4 111.6 190.55 4.599 99.2 0.0 0.011
ethane C2H6 184.6 305.33 4.871 148.3 0.0 0.099
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

propane C3H8 231.1 369.85 4.247 203. 0.0 0.153

^-butane C
4H10 272.7 425.25 3.792 255. 0.0 0.199
isobutane C
4H10 261.4 408.2 3.65 263. 0.1 0.183
rc-pentane C
5HI2
309.2 469.80 3.375 304. 0.0 0.251
2-methylbutane C 5 H |2 301.0 460.4 3.39 306. 0.1 0.227
n-hexane C
6H14
341.9 507.90 3.035 370. 0.0 0.299
2-methylpentane C
6H14
333.4 497.5 3.01 367. 0.278
3-methylpentane C
6H14
336.4 504.5 3.12 367. 0.272
2,2-dimethylbutane C
6HI4
322.8 488.8 3.08 359. 0.232
2,3-dimethylbutane C
6HI4
331.1 500.0 3.13 358. 0.247
«-heptane C
7H16
371.6 540.15 2.735 432. 0.0 0.349
2-methyl hexane C
7H16
363.2 530.4 2.73 421. 0.0 0.329
2,2-dimethylpentane C
7H16
352.4 520.5 2.77 416. 0.0 0.287
/j-octane 398.8 568.95 2.49 492. 0.0 0.398
«-nonane C9H20 424.0 594.90 2.29 548. 0.0 0.445
rc-decane C,0H22 447.3 617.65 2.105 603. 0.0 0.489
«-undecane CnH24 469.1 638.85 1.955 660. 0.0 0.535
«-dodecane 489.5 658.65 1.83 713. 0.0 0.575
C
2. Alkenes 12H26
ethylene 169.3 282.4 5.04 130.4 0.0 0.089
propylene C
2H4 225.5 364.9 4.60 181. 0.4 0.144
1 -butene 266.9 419.6 4.02 240. 0.3 0.191
C3H6
1-pentene C 303.1 464.8 3.53 300. 0.4 0.233
4H8
2-methyl-1-butene C 304.3 465. 3.45 0.5 0.236
5H10
1-hexene C 336.6 504.0 3.17 350. 0.4 0.285
5H10
2-methyl-2-pentene C 340.5 518. 3.28 351. 0.229
6H12
1-heptene C 366.8 537.3 2.83 440. 0.3 0.358
6HI2
1-octene C H 394.4 566.7 2.62 464. 0.3 0.386
7 14
3. Alkadienes C
8H16
propadiene C3H4 238.7 393. 5.47 162. 0.2 0.313
1,2-butadiene C4H6 284.0 443.7 4.49 219. 0.4 0.255
1,2-pentadiene C5H8 318.0 503. 4.07 276. 0.173
 Appendix A 315

Table Al(con/d) Physical Constants and Perfect-Gas Heat-Capacity Coefficients

Cp.\ Cp2 CP3 Molecular Compound Name

Jmol-'K"1 Jmol-'K"2 Jmol-'-K"3 Jmol-'K"' Weight
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

/. Alkanes
1.925E+1 5.213E-2 1.197E-5 -1.132E-8 16.0436 methane
5.409E+0 1.781E-1 -6.938E-5 8.713E-9 30.069 ethane
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

-4.224E+0 3.063E-1 -1.586E-4 3.215E-8 44.096 propane

9.487E+0 3.313E-1 -1.108E-4 -2.822E-9 58.123 rc-butane
-1.390E+0 3.847E-1 -1.846E-4 2.895E-8 58.123 isobutane
-3.626E+0 4.873E-1 -2.580E-4 5.305E-8 72.150 rc-pentane
-9.525E+0 5.066E-1 -2.729E-4 5.723E-8 72.150 2-methylbutane
-4.413E+0 5.820E-1 -3.119E-4 6.494E-8 86.177 n-hexane
-1.057E+1 6.184E-1 -3.573E-4 8.085E-8 86.177 2-methylpentane
-2.386E+0 5.690E-1 -2.870E-4 5.033E-8 86.177 3-methylpentane
-1.663E+1 6.293E-1 -3.481E-4 6.850E-8 86.177 2,2-dimethylbutane
-1.461E+1 6.150E-1 -3.376E-4 6.820E-8 86.177 2,3-dimethylbutane
-5.146E+0 6.762E-1 -3.651E-4 7.658E-8 100.203 «-heptane
-3.939E+1 8.642E-1 -6.289E-4 1.836E-7 100.203 2-methylhexane
-5.010E+1 8.956E-1 -6.360E-4 1.736E-7 100.203 2,2-dimethylpentane
-6.096E+0 7.712E-1 -4.195E-4 8.855E-8 114.230 «-octane
-8.374E+0 8.729E-1 -4.823E-4 1.031E-7 128.257 rc-nonane
-7.913E+0 9.609E-1 -5.288E-4 1.131E-7 142.284 n-decane
-8.395E+0 1.054E+0 -5.799E-4 1.237E-7 156.311 n-undecane
-9.328E+0 1.149E+0 -6.347E-4 1.359E-7 170.337 rc-dodecane
2. Alkenes
3.806E+0 1.566E-1 -8.348E-5 1.755E-8 28.054 ethylene
3.710E+0 2.345E-1 -1.160E-4 2.205E-8 42.080 propylene
-2.994E+0 3.532E-1 -1.990E-4 4.463E-8 56.107 1-butene
-0.134E+0 4.329E-1 -2.317E-4 4.681E-8 70.134 1-pentene
1.057E+1 3.997E-1 -1.946E-4 3.314E-8 70.134 2-methyl-1-butene
-1.746E+0 5.309E-1 -2.903E-4 6.054E-8 84.161 1 -hexene
-1.475E+1 5.669E-1 -3.341E-4 7.963E-8 84.161 2-methyl-2-pentene
-3.303E+0 6.297E-1 -3.512E-4 7.607E-8 98.188 1-heptene
-4.099E+0 7.239E-1 -4.036E-4 8.675E-8 112.214 1 -octene
3. Alkadienes
9.906E+0 1.977E-1 -1.182E-4 2.782E-8 40.065 propadiene
1.120E+1 2.724E-1 -1.468E-4 3.089E-8 54.091 1,2-butadiene
8.826E+0 3.880E-1 -2.280E-4 5.246E-8 68.118 1,2-pentadiene
 316 Appendix A

Table Al(con/d) Physical Constants and Perfect-Gas Heat-Capacity Coefficients

Compound Name Formula Tc Pc Dipm CO

1
K K MPa cm'-mol" debye
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

4. Alkyl Cyclopentanes
cyclopentane C5H10 322.4 511.7 4.51 260. 0.0 0.196
methylcyclopentane C H
6 12 345.0 532.7 3.78 319. 0.0 0.231
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

ethylcyclopentane C7H14 376.6 569.5 3.40 375. 0.271

rc-propylcyclopentane C 8 H 1 6 404.1 603. 3.0 425. 0.335
5. Alkyl Cyclohexanes
cyclohexane C H
6 12 353.8 553.5 4.07 308. 0.3 0.212
methylcyclohexane C 7 H |4 374.1 572.2 3.47 368. 0.0 0.236
ethylcyclohexane C H
8 16 404.9 609. 3.0 450. 0.0 0.243
ra-propylcyclohexane C 9 H |8 429.9 639.0 2.80 0.258
6. Alkyl Cycloalkenes
cyclopentene C5Hg 317.4 506.0 0.9 0.196
cyclohexene C H
6 10 356.1 560.5 4.34 0.6 0.210
7. Acetylenes
acetylene C2H2 188.4 308.3 6.14 112.7 0.0 0.190
methylacetylene C3H4 249.9 402.4 5.63 164. 0.7 0.215
1-pentyne C5H8 313.3 493.5 4.05 278. 0.9 0.164
8. Alkyl Benzenes
benzene C
6H6 353.2 562.06 4.895 259. 0.0 0.212
toluene C7H8 383.8 591.75 4.108 316. 0.4 0.263
ethylbenzene C
8HI0 409.3 617.16 3.609 374. 0.4 0.302
o-xylene ^-8^10 417.6 630.3 3.732 369. 0.5 0.310
m-xylene *--8^10 412.3 617.0 3.541 376. 0.3 0.325
p-xylene C
8H10 411.5 616.2 3.511 379. 0.1 0.320
cumene C 9 H ]2 177.1 425.6 3.21 0.326
mesitylene C9H12 228.4 637.3 3.127 275 0.1 0.399
9. Alkyl Halides
methyl bromide CH3Br 276.6 464.0 6.61 1.8
methyl chloride CH3C1 249.1 416.3 6.70 138.9 1.9 0.153
methyl fluoride CH3F 194.7 315.0 5.6 113.2 1.8 0.187
ethyl bromide C2H5Br 311.5 503.9 6.23 215. 2.0 0.229
ethyl chloride C2H5C1 285.5 460.4 5.27 199. 2.0 0.191
ethyl fluoride C2H5F 235.5 375.3 5.02 169. 2.0 0.215
propyl chloride C3H7C1 320.4 503.0 4.58 254. 2.0 0.235
1-chlorobutane C4H9C1 351.6 542.0 3.68 312. 2.0 0.218
 Appendix A 317

Table Al(con/d) Physical Constants and Perfect-Gas Heat-Capacity Coefficients

Cp.2 Cpj Molecular Compound Name

Jmor'K-1 Jmol-'K"2 Jmol-'K"3 J-mol-'-K4 Weight
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

4. AlkyI Cyclopentanes
-5.362E+1 5.426E-1 -3.031E-4 6.485E-8 70.134 cyclopentane
-5.011E+1 6.381E-1 -3.642E-4 8.014E-8 84.161 methylcyclopentane
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

-5.531E+1 7.511E-1 -4.396E-4 1.004E-7 98.188 ethylcyclopentane

-5.597E+1 8.449E-1 -4.924E-4 1.117E-7 112.214 rt-propylcyclopentane
5. Alkyl Cyclohexanes
-5.454E+1 6.113E-1 -2.523E-4 1.321E-8 84.161 cyclohexane
-6.192E+1 7.842E-1 -4.438E-4 9.366E-8 98.188 methylcyclohexane
-6.389E+1 8.893E-1 -5.108E-4 1.103E-7 112.214 ethylcyclohexane
-6.252E+1 9.889E-1 -5.795E-4 1.291E-7 126.241 «-propylcyclohexane
6. Alkyl Cycloalkenes
-4.151E+1 4.631E-1 -2.579E-4 5.434E-8 68.118 cyclopentene
-6.865E+1 7.252E-1 -5.414E-4 1.644E-7 82.145 cyclohexene
7. Acetylenes
2.682E+1 7.578E-2 -5.007E-5 1.412E-8 26.038 acetylene
1.471E+1 1.864E-1 -1.174E-4 3.224E-8 40.065 methylacetylene
1.807E+1 3.511E-1 -1.913E-4 4.098E-8 68.118 1-pentyne
8. Alkyl Benzenes
-3.392E+1 4.739E-1 -3.017E-4 7.130E-8 78.113 benzene
-2.435E+1 5.125E-1 -2.765E-4 4.911E-8 92.140 toluene
-4.310E+1 7.072E-1 -4.811E-4 1.301E-7 106.167 ethylbenzene
-1.585E+1 5.962E-1 -3.443E-4 7.528E-8 106.167 o-xylene
-2.917E+1 6.297E-1 -3.747E-4 8.478E-8 106.167 m-xylene
-2.509E+1 6.042E-1 -3.374E-4 6.820E-8 106.167 p-xylene
-3.936E+1 7.842E-1 -5.087E-4 1.291E-7 120.194 cumene
-1.959E+1 6.724E-1 -3.692E-4 7.700E-8 120.194 mesitylene
10. Alkyl Halides
1.443E+1 1.091E-1 -5.401E-5 1.000E-8 94.939 methyl bromide
1.388E+1 1.014E-1 -3.889E-5 2.567E-9 50.488 methyl chloride
1.382E+1 8.616E-2 -2.071E-5 -1.985E-9 34.033 methyl fluoride
6.657E+0 2.348E-1 -1.472E-4 3.804E-8 108.966 ethyl bromide
-0.553E+0 2.606E-1 -1.840E-4 5.548E-8 64.515 ethyl chloride
4.346E+0 2.180E-1 -1.166E-4 2.410E-8 48.060 ethyl fluoride
-3.345E+0 3.626E-1 -2.508E-4 7.448E-8 78.541 propyl chloride
-2.613E+0 4.497E-1 -2.937E-4 8.081E-8 92.568 1-chlorobutane
 318 Appendix A

Table Al(con/d) Physical Constants and Perfect-Gas Heat-Capacity Coefficients

Compound Name Formula ■pb Pc Dipm OJ

K K MPa cm3mol"' debye

by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

10. Refrigerants
Rll CCI3F 296.4 471.15 4.403 245.7 0.4 0.189
R12 CCI2F2 243.0 384.95 4.129 215.9 0.5 0.204
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

R22 CHC1F2 232.3 369.3 4.988 168.5 1.4 0.221

R32 CH2F2 221.4 351.56 5.83 121. 2.0 0.271
R123 C2HC12F3 301.0 456.94 3.674 278.1 1.4
R124 C2HC1F4 261.1 395.65 3.634 243.7 1.5 0.281
R125 C2HF5 224.6 339.4 3.631 209.8 1.6 0.299
R134a C2H2F4 247.0 374.21 4.056 198.1 2.1 0.326
R141b C2H3C12F 477.26 4.23 253.7 2.0 0.223
RI42b C2H3CIF2 263.9 410.25 4.246 2.1 0.251
R143a C2H3F3 225.8 346.25 3.811 193.6 2.3
R152a C2H4F2 249.0 386.44 4.52 179.5 2.3 0.256
11. 1-Alkanols
methanol CH 4 0 337.7 512.6 8.092 118. 1.7 0.556
ethanol C2H60 351.4 513.88 6.132 167.1 1.7 0.644
1-propanol C3HgO 370.3 536.74 5.168 219. 1.7 0.623
1-butanol C4H,0O 390.9 563.01 4.424 275. 1.8 0.593
1 -pentanol C 5 H, 2 0 411.1 588.11 3.909 326. 1.7 0.579
1-hexanol C 6 H, 4 0 430.2 610.7 3.47 381. 1.8 0.560
1-heptanol C7H|60 449.8 632.5 3.135 435. 1.7 0.560
1-octanol C g H |g O 468.3 652.5 2.86 490. 2.0 0.587
1-nonanol C9H20O 486.7 671.5 2.63 546. 1.7
1-decanol C10H22O 506.1 689.0 2.41 600. 1.8
1-undecanol C,,H 24 0
1-dodecanol C
I2 H 26° 533.1 679. 1.92 718. 1.6
12. Alkyl Acetates
methyl acetate C3H602 330.4 506.8 4.69 228. 1.7 0.326
ethyl acetate C4Hg02 350.3 523.2 3.83 286. 1.9 0.362
 Appendix A 319

Table Al(con/d) Physical Constants and Perfect-Gas Heat-Capacity Coefficients

Cp,l Molecular Compound Name

1 2 3
Jmol-'K" Jmol-'K" JmoHK- Jmol-'K"4 Weight
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

//. Refrigerants
3.209E+1 2.162E-1 -2.334E-4 8.869E-8 137.368 Rll
2.352E+1 2.263E-1 -2.335E-4 8.586E-8 120.914 R12
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

1.864E+1 1.443E-1 -3.115E-5 -6.659E-8 86.469 R22

3.679E+1 -6.290E-2 3.754E-4 -3.216E-7 52.024 R32
0.602E+1 5.052E-1 -7.632E-4 5.183E-7 152.931 R123
3.277E+1 2.189E-1 5.751E-5 -1.840E-7 136.477 R124
2.360E+1 2.837E-1 -1.230E-4 -5.672E-8 120.022 R125
1.678E+1 2.864E-1 -2.273E-4 1.133E-7 102.031 R134a
116.950 R141b
1.709E+1 2.638E-1 -1.369E-4 -1.871E-8 100.496 R142b
1.791E+1 2.156E-1 -1.492E-6 -1.359E-7 84.041 R143a
2.845E+1 8.474E-2 2.449E-4 -2.837E-7 66.050 R152a
//. 1-Alkanols
2.115E+1 7.092E-2 2.587E-5 -2.852E-8 32.042 methanol
9.014E+0 2.141E-1 -8.390E-5 1.373E-9 46.069 ethanol
2.470E+0 3.325E-1 -1.855E-4 4.296E-8 60.096 1-propanol
3.266E+0 4.180E-1 -2.242E-4 4.685E-8 74.122 1-butanol
3.869E+0 5.045E-1 -2.639E-4 5.120E-8 88.149 1-pentanol
4.811E+0 5.891E-1 -3.010E-4 5.426E-8 102.176 1-hexanol
4.907E+1 6.778E-1 -3.447E-4 6.046E-8 116.203 1-heptanol
6.171E+0 7.607E-1 -3.797E-4 6.263E-8 130.230 1 -octanol
1.280E+0 8.817E-1 -4.791E-4 9.801 E-8 144.256 1-nonanol
1.457E+1 8.947E-1 -3.921E-4 3.451E-8 158.283 1-decanol
172.310 1 -undecanol
9.224E+0 1.103E+0 -5.338E-4 7.779E-8 186.337 1-dodecanol
12. Alky I Acetates
1.655E+1 2.245E-1 -4.342E-5 2.914E-8 74.079 methyl acetate
7.235E+0 4.072E-1 -2.092E-4 2.855E-8 88.106 ethyl acetate
 320 Appendix A

Table Al(con/d) Physical Constants and Perfect-Gas Heat-Capacity Coefficients

Compound Name pc r/c Dipm

Formula CO

3
K K MPa cm mor' debye
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

13. Monatomics
argon AT 87.3 150.8 4.87 74.9 0.0 0.001
helium He 3.19 3.31 0.114 72.9 0.0 -0.473
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

krypton Kr 119.9 209.4 5.5 91.2 0.0 0.005

neon Ne 27.1 44.4 2.76 41.6 0.0 -0.029
xenon Xe 165.0 289.7 5.84 118.4 0.0 0.008
14. Diatomics
chlorine CI2 239.2 416.9 7.98 123.8 0.0 0.090
hydrogen (normal) H
2~ 20.4 33.2 1.3 65.1 0.0 -0.218
nitrogen N2 77.4 126.2 3.39 89.8 0.0 0.039
oxygen o2 90.2 154.6 5.04 73.4 0.0 0.025
IS. Inorganic Oxides
carbon dioxide co2 304.1 7.38 93.9 0.0 0.239
carbon monoxide CO 81.7 132.9 3.5 93.2 0.1 0.066
nitrogen dioxide N0 2 294.3 431. 10.1 167.8 0.4 0.834
16. Other Compounds
ammonia NH3 239.8 405.5 11.35 72.5 1.5 0.250
hydrogen sulfide H2S 213.5 373.2 8.94 98.6 0.9 0.081
water H20 373.2 647.3 22.12 57.1 1.8 0.344
 Appendix A 321

Table Al(con/d) Physical Constants and Perfect-Gas Heat-Capacity Coefficients

CpA C
P,2 Molecular Compound Name
Jmol"'K"' Jmol-'K"2 Jmol-'K"3 Jmol-'K 4 Weight
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

13. Monatomics
2.080E+1 39.948 argon
2.080E+1 3.017 helium
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

2.080E+1 83.800 krypton

2.080E+1 20.179 neon
2.080E+1 131.300 xenon
14. Diatomics
2.693E+1 3.384E-2 -3.869E-5 1.547E-8 70.906 chlorine
3.224E+1 1.924E-3 1.055E-5 -3.596E-9 2.016 hydrogen (normal)
3.115E+1 -1.357E-2 2.680E-5 -1.168E-8 28.013 nitrogen
2.811E+1 -3.680E-6 1.746E-5 -1.065E-8 32.000 oxygen
15. Inorganic Oxides
1.980E+1 7.344E-2 -5.602E-5 1.715E-8 44.010 carbon dioxide
3.087E+1 -1.285E-2 2.789E-5 -1.272E-8 28.010 carbon monoxide
2.423E+1 4.836E-2 -2.081E-5 0.293E-9 46.006 nitrogen dioxide
16. Other Compounds
2.731E+1 2.383E-2 1.707E-5 -1.185E-8 17.030 ammonia
3.194E+1 1.436E-3 2.432E-5 -1.176E-8 34.076 hydrogen sulfide
3.224E+1 1.924E-3 1.055E-5 -3.596E-9 18.015 water
 322 Appendix A

Table A2 Vapour-Pressure Coefficients of Antoine Equation

Compound Name Formula A B C T ■ T

m
Km max
K
K ~YT
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

1. Alkanes
methane CH4 5.77884 397.847 -61.890 91 127
ethane C2H6 5.94631 662.404 -16.387 136 200
propane C3Hg 6.95075 1467.362 71.564 310 370
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

n-butane C 4 H ]0 5.95358 945.089 -33.256 195 273

isobutane C4H10 5.91911 901.914 -30.947 188 263
n-pentane C5H12 5.99028 1071.187 -40.384 269 300
2-methylbutane C5H12 6.04913 1081.748 -33.333 218 295
n-hexane C
6H14 5.72763 1031.938 -64.846 300 321
2-methylpentane C
6H14 5.99479 1152.210 -44.579 285 334
3-methylpentane C
6H14 5.99139 1162.069 -44.870 288 338
2,2-dimethylbutane C
6HI4 5.87001 1080.723 -43.308 273 320
2,3-dimethylbutane C
6H14 5.94371 1132.099 -43.656 287 331
/i-heptane C
7H16 6.02701 1267.592 -56.354 298 373
2-methylhexane C
7H16 6.00310 1238.864 -53.283 288 363
2,2-dimethylpentane C
7HI6
rc-octane CgH)8 6.04394 1351.938 -64.030 325 400
«-nonane C9H20 6.06280 1430.630 -71.323 340 424
rc-decane C ]0 H 22 6.08321 1504.405 -78.319 269 450
«-undecane H i "24 6.10213 1572.831 -85.088 283 470
n-dodecane C 12 H 25 6.10740 1627.417 -92.661 400 490
2. Alkenes
ethylene C2H4 5.87310 584.293 -18.288 150 190
propylene C3H6 5.95357 788.339 -25.705 166 226
1-butene C4H8 5.64740 806.813 -45.514 213 270
1 -pentene C
5H10 5.97160 1045.272 -39.552 285 305
2-methyl-1-butene C
5H10
1-hexene C
6H12 5.99426 1154.952 -47.068 288 340
2-methyl-2-pentene C H
6 12
1-heptene C 7 H, 4 6.04107 1266.473 -52.948 293 369
1-octene C
8H16 6.06241 1356.472 -60.051 315 400
3. Alkadienes
propadiene C3H4 6.56901 1030.052 -12.571 140 190
1,2-butadiene C4H6
1,2-pentadiene C5H8 6.07423 1130.531 -40.846 213 245
 Appendix A 323

Table A2(con/d) Vapour-Pressure Coefficients of Antoine Equation

Compound Name Formula A B C T T

mm max
K K. K K
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

4. Alkyl Cyclopentana
cyclopentane C
5H10 6.02877 1133.199 -40.735 288 325
methylcyclopentane C
6H12 5.99178 1188.320 -46.843 288 345
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

ethylcyclopentane C 7 H, 4 6.00807 1296.209 -52.755 300 380

n-propylcyclopentane C
8H16 6.03046 1385.284 -59.904 325 405
5. Alkyl Cyclohexanes
cyclohexane C
6H12 6.00569 1223.273 -48.061 290 355
methylcyclohexane C
7H14 5.95366 1273.962 -51.395 298 374
ethylcyclohexane C
8H16 5.98475 1348.000 -55.894 316 395
«-propyl cyclohexane C 9 H ]8 6.01886 1465.252 -64.759 345 430
6. Alkyl Cycloalkenes
cyclopentene C
5H8
cyclohexene C
6H10 5.99698 1221.700 -50.001 309 365
7. Acetylenes
acetylene C2H2 6.19114 697.810 -21.688 193 207
methylacetylene C3H4
1-pentyne C5H8
8. Alkyl Benzenes
benzene C
6H6 6.01905 1204.637 -53.081 294 378
toluene C7H8 6.08436 1347.620 -53.363 308 385
ethylbenzene CgHjQ 6.08206 1425.305 -59.735 298 365
o-xylene CgH10 5.94220 1387.336 -66.741 280 330
m-xylene ^8^10 6.46290 1641.628 -42.251 285 333
p-xylene ^8^10 6.11376 1452.215 -57.992 330 412
cumene C 9 H |2 6.06528 1464.366 -64.915 330 424
mesitylene C 9 H, 2 6.16365 1592.442 -66.245 360 450
9. Alkyl Halides
methyl bromide CH3Br 6.22430 1049.898 -27.831 203 277
methylchloride CH3CI 6.11875 902.201 -29.961 183 250
methyl fluoride CH3F 5.10201 406.764 -62.797 165 217
ethyl bromide C2H5Br 6.11352 1121.957 -38.409 300 348
ethyl chloride C2H5C1 6.11833 1033.161 -34.194 218 285
ethyl fluoride C2H5F 6.34446 947.816 -17.076 170 255
ethyl iodide C2H5I 6.06765 1222.418 -44.782 300 330
propyl chloride C3H7CI 6.07206 1120.381 -44.089 245 320
I-chlorobutane C4H9C1 „ 5.94963 1167.428 -55.725 257 351
—i—1
 324 Appendix A

Table A2(con/d) Vapour-Pressure Coefficients of Antoine Equation

Compound Name Formula A B C T ■ T

min max
K ~K~ K K
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

10. Refrigerants
Rll CC13F 6.01505 1043.600 -36.566 243 335
R12 CC12F2
R22 CHC1F2 6.096617 821.095 -31.640 210 240
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

R32 CH2F2
R123 C2HC12F3
R124 C2HC1F4
R125 C2HF5
R134a C2H2F4 6.17338 874.648 -37.217 210 260
R141b C2H3CI2F 6.00691 1049.840 -42.820 250 330
R142b C2H3CIF2
R143a C2H3F3
R152a C2H4F2
//. 1-Alkanots
methanol CH 4 0 7.24693 1605.615 -31.317 274 336
ethanol C2H60 7.24222 1595.811 -46.702 292 365
1-propanol C3HgO 6.87065 1438.587 -74.598 330 377
1-butanol C 4 H ]0 O 6.76666 1460.309 -83.939 296 390
1-pentanol C5H120 6.31559 1292.273 -111.313 347 420
1-hexanol C 6 H 14 0 6.20107 1305.984 -119.249 325 430
1-heptanol C 7 H, 6 0 6.10824 1323.566 -126.909 336 449
1-octanol C 8 H 18 0 6.80512 1752.302 -99.080 327 386
1-nonanol C9H20O 5.83497 1297.059 -147.711 364 486
1-decanol C|0H22O 5.76028 1315.019 -154.022 378 504
1-undecanol C„H 2 4 0
1 -dodecanol C|2H260 5.70652 1388.338 -163.157 400 538
12. Alkyl Acetates
methyl acetate C3H602 6.25449 1189.608 -50.035 260 351
ethyl acetate C4H802 6.20229 1232.542 -56.563 271 373
 Appendix A 325

Table A2(con/d) Vapour-Pressure Coefficients of Antoine Equation

Compound Name Formula A B C T T

mm max
K K K K
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

13. Monatomics
argon Ar 6.99579 448.390 -3.130 72 84
helium He
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

krypton Kr 6.20961 540.493 -9.141 127 208

neon Ne
xenon Xe 5.13001 395.205 -38.582 161 163
14. Diatomics
chlorine Cl2 6.07922 867.371 -26.253 206 271
hydrogen (normal) H2
nitrogen N
2 5.65650 260.222 -6.069 63 85
oxygen °2 5.81534 319.165 -6.409 55 101
15. Inorganic Oxides
carbon dioxide co2 7.52161 1384.861 74.840 267 303
carbon monoxide CO
nitrogen dioxide N0 2
16. Other Compounds
ammonia NH3
hydrogen sulfide H2S
water H20 7.06252 1650.27 -46.804 333 403
 326 Appendix A

Table A3 Wu-Stiel Parameter Y

Compound Name Y

water 1.000
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

ammonia 0.739
acetone 0.652
ethylene oxide 0.565
hydrogen chloride 0.565
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

Alcohols
methanol 0.652
ethanol 0.213
n-propanol -0.052
/-propanol 0.052

AlkyI Halldes
methyl chloride 0.304
methyl fluoride 0.739

Refrigerants
Rll 0.015
R12 0.021
R22 0.164
R32 0.704
R123
R124 -0.001
R125 -0.001
R134a 0.180
R141b 0.073
R142b
R143a
R152a 0.483
 Appendix A ill

Table A4 Wilson Parar neters Xn/R aaAX^IR

Components XnIR XnIR P T

1 2 K K MPa K
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

Alcohol mixtures
methanol acetone 334.18 -108.17 0.1
335.64 -102.17 328
benzene 815.39 77.43 0.1
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

chloroform 857.32 -187.85 0.1

2,3-dimethylbutane 1394.84 225.98 0.1
ethanol 301.15 -257.34 0.1
ethyl acetate 496.02 -100.82 0.1
605.66 -159.48 313
435.86 10.23 323
518.39 -87.28 333
methyl acetate 419.71 -39.66 0.1
2-propanol 44.29 -15.19 0.1
ethanol acetone 210.83 19.21 0.1
benzene 653.13 66.16 0.1
cyclohexane 1082.43 152.69 0.1
ethyl acetate 425.06 -89.98 0.1
413.66 -31.42 313
374.80 -26.24 333
n-heptane 1055.00 310.77 0.1
w-hexane 1148.34 142.73 0.1
methylcyclopentane 1117.88 81.28 0.1
toluene 623.34 126.78 0.1
1-propanol benzene 689.57 -37.19 0.1
614.97 33.79 348
ethyl acetate 332.75 -100.00 0.1
281.00 21.33 313
261.51 -12.63 333
fl-heptane 681.35 159.13 348
H-hexane 408.95 420.11 0.1
2-propanol acetone 143.41 64.12 0.1
26.87 215.96 328
benzene 507.21 80.78 0.1
536.90 137.05 0.07
carbon tetrachloride 620.44 55.91 0.1
cyclohexane 872.64 34.73 0.1
800.37 112.28 0.07
 328 Appendix A

Table A4(con/d) Wilson Parameters Xx2IR and k2XIR

Components kn)R X2]/R P T

1 2 K K MPa K
30.69 0.1
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

2- propanol ethyl acetate 145.77

334.35 20.01 313
210.40 23.01 333
methylcyclohexane 921.77 105.55 0.07
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

«-octane 700.02 212.56 0.05

2,2,4-trimethylpentane 619.81 92.15 0.1
l-butanol benzene 411.47 80.58 0.1
toluene 446.76 52.68 0.1
Aromatic hydrocarbon mixtures
benzene acetone -84.50 249.06 0.1
carbon tetrachloride -52.04 103.07 0.1
chloroform 71.27 -102.77 0.1
cyclohexane 94.22 40.27 0.1
cyclopentane 134.14 -12.17 0.1
rc-heptane 49.99 147.41 | 0.1
37.05 183.49 ' - 348
rc-hexane 87.52 85.51 0.1
methyl acetate 115.36 -12.00 0.1
methylcyclohexane -2.088 181.62 0.1
methylcyclopentane 81.24 48.98 0.1
toluene acetone' 304.16 -100.44 0.1 308
cyclohexane 457.61 -208.67 0.1
tt-hexane' 118.77 -39.29 303
methylcyclopentane 481.86 -227.92 0.1
ethylbenzene ethylcyclohexane 199.28 -121.24 0.05
hexylene glycol 26.38 805.67 0.05
n-octane 153.13 -67.87 0.1
Other mixtures
acetone carbon tetrachloride 327.98 -6.376 0.1
chloroform -36.33 -167.18 0.1
2,3-dimethylbutane 477.20 118.24 0.1
heptane 550.00 79.24 0.1 338
chloroform 2,3-dimethylbutane 107.63 112.56 0.1
ethyl acetate -184.93 -46.55 0.1
methyl acetate -227.00 56.98 0.1
methyl ethylketone -116.55 -118.32 0.1
cyclohexane methyl acetate 173.67 348.05 0.1
 Appendix A 329

Table A4(con/d) Wilson Parameters A|2//? and X2i/R

Components ll2IR Xn/R P T

1 2 K K MPa K
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

rc-hexane ^-heptane -259.08 626.09 365

hexene-1 208.93 -140.83 0.1
methylcyclopentane 136.92 -88.42 0.1
n-octane -233.85 151.76 422
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

1,2,3-trich loropropane 58.57 556.83 0.1

hexene-1 1,2,3-trichloropropane 78.97 286.99 0.1
hexylene glycol ethylcyclohexane 1807.76 38.72 0.05
water acetone 707.27 221.23 0.1
acetonitrile 810.21 349.27 0.1
ethanol 480.80 192.38 0.1
ethanol' 482.67 -95.50 283
444.72 237.04 343
methanol 242.63 103.31 0.1
1-propanol 646.44 511.17 0.1
575.68 977.43 313
598.08 529.10 333
see References
 330 Appendix A

Table A5 T-K-Wilson Parameters knIR and X2XIR

Cornponents luIR X2lIR v

u P T

1 2 K K MPa K
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

Water mixtures
water acetonitrile1 1098.8 -516.04 0.104 0.1 333
rt-butanol 316.11 273.05 0.208 0.1 298
ethyl acetate1 -751.71 0.063 0.1 333
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

1343.3
triethylamine 1120.9 -682.23 0.125 0.1 338
Other mixtures
methanol cyclohexane 61.91 994.00 2.674 0.1 298
ethyl acetate acetonitrile1 -14.91 105.02 1.653 0.1 333
see References
 Appendix A 331

an a
Table A6 NRTL (Renon) Parameters gyJR, g2\IR d n

Components SnIR au P T
1 2 K K MPa K
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

Alcohol mixtures
ethanol ethyl acetate 151.47 162.03 0.300 0.1 343
methanol rc-heptane' 565.80 345.19 0.200 0.1 303
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

Aromatic hydrocarbon mixtures

toluene acetone1 -50.46 446.09 0.3017 0.1 308
2-propanone2 211.69 14.07 0.200 0.1 283
H-hexane1 86.16 -6.934 0.3001 0.1 303
Other mixtures
acetone cyclohexane1 693.79 881.97 0.4841 0.1 298
w-heptane' 553.74 545.25 0.2911 0.1 338
rt-hexane1 632.43 583.83 0.2913 0.1 293
ethyl acetate acetonitrile2 224.87 618.29 0.300 0.1 333
H-hexane ^-heptane' 616.19 -363.99 0.316 0.01
«-octane' 453.85 -175.17 1.8262 0.02
water acetonitrile2 618.29 224.88 0.300 0.1 333
ethanol' 112.43 245.98 0.2978 0.1 283
-61.03 673.23 0.2974 0.1 343
ethanol 491.14 44.28 0.300 0.1 343
ethyl acetate2 1451.90 48.77 0.200 0.1 333
ethyl acetate 671.80 1263.08 0.400 0.1 343
2-propanone2 250.69 366.44 0.200 0.1 283
toluene2 1643.20 1057.60 0.200 0.1 283
'■2 see References
 332 Appendix A

Table A 7 UNIQUAC Parameters unIR and ulxIR

Components unIR u2i/R T

1 2 K K K
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

Alcohol mixtures
methanol acetone -96.90 359.10 328-337
benzene -56.05 988.60 308
-38.37 902.56 318
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

-50.58 912.41 331-343

chloroform -143.50 926.31 326-336
2,3-dimethylbutane -7.18 1463.90 317-333
ethanol 660.19 -292.39 338-349
ethyl acetate -107.54 579.61 335-347
methyl acetate -83.96 508.39 308
-95.31 516.12 323
rc-heptane 2.49 1419.33 306
4.84 1325.89 332
«-hexane -2.66 1636.05 322-336
ethanol acetone -119.36 414.46 305
-131.25 404.49 321
acetonitrile 68.72 430.51 293
benzene -123.54 920.39 324-329
-138.90 947.20 340-351
chloroform -235.47 1315.02 328
cyclohexane -68.00 1349.20 278
-90.10 1369.41 308
-113.70 1269.49 338
ethyl acetate -148.29 594.60 313
-154.11 574.22 328
-167.61 571.73 343
methylcyclopentane -118.27 1383.93 333-349
methyl acetate -130.78 573.43 320
rc-decane -127.48 1254.65 352-433
n-heptane -110.15 1356.90 333
«-hexane -108.93 1441.57 331-349
«-octane -103.04 1425.20 318
-123.57 1425.20 348
«-propanol 210.95 -67.70 333
toluene -132.12 1083.75 308
-141.16 1009.48 328
 Appendix A 333

Table A7(con/d) UNIQUAC Parameters u.JR and u7JR

Components uuIR u2xIR T

I 2 K K K
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

rt-propanol benzene -155.10 928.50 318

cyclohexane -136.92 1328.49 298
-173.42 1284.75 338
ethyl acetate -190.31 539.64 333
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

rc-decane -201.82 1137.20 363

rc-hexane -144.11 1326.05 318
toluene -195.40 818.34 369-377
«-butanol benzene -181.24 928.90 318
cyclohexane -175.51 1299.00 298
-198.09 1591.50 318
rc-hexane -159.24 1370.74 298
/i-octane -236.21 1098.91 382-388
Aromatic hydrocarbon mixtures
benzene acetone 147.12 -90.40 303
174.00 -108.79 318
acetonitrile 247.13 -51.54 318
carbon tetrachloride 43.39 -37.52 313
chloroform -121.79 83.58 336-352
cyclohexane 4.33 65.28 283
-11.20 70.13 313
-16.69 69.48 343
cyclopentane 33.15 15.19 322-352
ethyl acetate -181.49 233.81 323
-192.00 248.71 343
methylcyclopentane -6.47 56.47 344-352
methyl acetate -143.88 203.46 323
-207.37 278.33 330-350
rc-heptane 19.07 31.35 318
-32.03 87.50 333-347
rc-hexane 27.92 31.94 298
-77.13 132.43 341-352
toluene -220.57 330.69 354-378
toluene 2-butanone 123.57 -82.85 352-383
cyclohexane -44.04 83.67 354-381
ethyl acetate -214.26 309.41 351-382
methylcyclopentane -48.05 89.77 345-381
rt-heptane -72.96 108.24 371-383
«-hexane 4.30 34.27 298-329
 334 Appendix A

Table A7(con/d) UNIQUAC Parameters unIR and u2l/R

Components unIR u2l/R T

1 2 K K K
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

ethylbenzene ethyl acetate -105.50 137.11 333

Other mixtures
acetone rt-hexane -33.08 261.51 318
n-pentane -22.83 266.31 305-322
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

«-heptane acetonitrile 545.79 23.71 318

n-hexane cyclohexane -145.56 172.73 343-352
methylcyclopentane -138.84 162.13 333
water acetone -117.85 572.52 309-339
acetonitrile 61.92 294.10 350-364
benzene 115.13 2057.42 298
ethyl acetate -107.58 877.04 313
80.91 569.86 323
-222.02 1081.40 343
ethanol 284.81 -27.38 313
380.68 -64.56 328
387.38 -71.06 351-372
methanol 148.27 -50.82 338-368
«-butanol 1097.59 38.69 365-384
rc-propanol 583.03 78.37 333
toluene 305.71 1371.36 323
 Appendix A 335

Table A8 UNIQUAC Parameters r, q and q'

r <7 <?'
Alcohols
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

methanol 1.43 1.43 0.96

ethanol 2.11 1.97 0.92
rc-propanol 2.78 2.51 0.89
fl-butanol 3.45 3.05 0.88
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

Aromatic hydrocarbons
benzene 3.19 2.40 2.40
toluene 3.92 2.97 2.97
ethylbenzene 4.60 3.51 3.51
o,m-,p-xylene 4.66 3.54 3.54
Alkanes
ethane 1.80 1.70 1.70
propane 2.48 2.24 2.24
«-butane 3.15 2.78 2.78
rc-pentane 3.82 3.31 3.31
rc-hexane 4.50 3.86 3.86
rc-heptane 5.17 4.40 4.40
n-octane 5.85 4.94 4.94
H-decane 7.20 6.02 6.02
Other compounds
acetone 2.57 2.34 2.34
acetonitrile 1.87 1.72 1.72
2-butanone 3.25 2.88 2.88
carbon tetrachloride 3.33 2.82 2.82
chloroform 2.70 2.34 2.34
cyclohexane 3.97 3.01 3.01
cyclopentane 3.30 2.47 2.47
ethyl acetate 3.48 3.12 3.12
methyl acetate 2.80 2.58 2.58
methylcyclohexane 4.64 3.55 3.55
methylcyclopentane 3.97 3.01 3.01
water 0.92 1.40 1.00
Note: parameter q' = q, in all cases except water and alcohols
 336 Appendix A

Table A9 Lennard-Jones Potential Parameters Determined from Viscosity Data

Compound Name c g«3 Compound Name a e/kB

nm K nm K
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

A Alkanes 7. 1-Alkanols
methane 0.3758 148.6 methanol 0.3626 481.8
ethane 0.4443 215.7 ethanol 0.4530 362.6
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

propane 0.5118 237.1 1-propanol 0.4549 576.7

rc-butane 0.4687 531.4 1-butanol
isobutane 0.5278 330.1 I -pentanol
rc-pentane 0.5784 341.1 1-hexanol
rc-hexane 0.5949 399.3 1-heptanol
tt-heptane 8. Alkyl Acetates
«-octane' 0.7451 320.
methyl acetate 0.4936 469.8
2. Alkenes
ethyl acetate 0.5205 521.3
ethylene 0.4163 224.7
9. Monatomics
propylene 0.4678 298.9
1-butene' 0.5198 319. argon 0.3542 93.3
2-pentene' 0.6476 204. helium 0.2551 10.22
krypton 0.3655 178.9
3. Alkyl Cyclohexanes
neon 0.2820 32.8
cyclohexane 0.6182 297.1 xenon 0.4047 231.
methylcyclohexane 10. Diatomlcs
ethylcyclohexane
chlorine 0.4217 316
4. Acetylenes
hydrogen (normal) 0.2827 59.7
acetylene 0.4033 231.8 nitrogen 0.3798 71.4
methyl acetylene 0.4761 251.8 oxygen 0.3467 106.7
5. Alkyl Benzenes / / . Inorganic Oxidesi
benzene 0.5349 412.3 carbon dioxide 0.3941 195.2
toluene' 0.5932 377 carbon monoxide 0.3690 91.7
ethylbenzene nitrous oxide 0.3828 232.4
o-xylene
12. Other Compounds
m-xylene
/?-xylene ammonia 0.2900 558.3
hydrogen bromide 0.3353 449.
6. Alkyl Halides
hydrogen chloride 0.3339 344.7
methyl bromide 0.4118 449.2 hydrogen fluoride 0.3148 330.
methyl chloride 0.4182 350. hydrogen sulfide 0.3623 301.1
ethyl chloride 0.4898 300. water 0.2641 809.1
 Appendix A 337

Table AlO Liquid-Viscosity Coefficients of Selected Compounds

at Atmospheric Pressure (accuracy better than ±2%)

Compound Name T ^(298.15) A B C D

K uPa's
by 36.37.91.75 on 10/21/19. Re-use and distribution is strictly not permitted, except for Open Access articles.

1. Alkanes
H-hexane1 280- ■390 294.9 -5.873 11.047 -7.384 2.211
rt-heptane1 2 9 0 -■350 389.0 12.022 -8.411 2.655
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

-6.265
rc-octane1 280-■390 509.2 -6.496 12.682 -9.404 3.219
H-nonane 280-•340 657.6 -4.187 4.513 -0.327
rc-decane1 280- ■430 849.8 -7.156 14.258 -11.396 4.294
n-undecane 280-•350 1071.9 -2.784 0.752 2.032
ra-dodecane1 280- •430 1358.5 -7.807 16.011 -13.863 5.659
2. Alkyl Benzenes
benzene 280-■400 603.7 -3.995 4.399 -1.067 0.663
toluene 220-■380 554.5 -5.349 9.343 -6.216 2.223
ethylbenzene 280-■350 628.3 -3.558 3.603 -0.047
o-xylene 290-•350 751.0 -3.077 2.176 0.901
m-xylene 290--350 583.0 -2.885 2.276 0.608
p-xylene 2 9 0 . ■350 603.3 -3.593 3.606 -0.014
mesitylene 290 ■■390 659.3 -3.260 2.824 0.436
3. 1-Alkanols
methanol 280^ ■340 545.1 -29.905 84.017 -82.539 28.429
ethanol 290-■350 1080.9 -11.794 23.390 -17.155 5.563
1-propanol 290 -340 1928.3 10.613 -49.640 60.329 -21.288
1-butanol 290 -340 2471.8 -31.898 83.208 -78.605 27.325
1-pentanol 290--330 3344.4 - 147.37 448.53 -464.62 163.47
4. Other Compounds
water 274^ ■372 890.5 -10.728 26.279 -27.208 11.656
 338 Appendix A

Table Al 1 Liquid Thermal-Conductivity Coefficients of Selected Compounds

at Atmospheric Pressure (accuracy better than ±2%)

Compound Name j T_ A(298.15) A B C

K mW-m-'-K"1
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/. Alkanes
n-hexane 290 -330 120.7 3.110 -3.329 1.219
rc-heptane' 190 -370 122.8 1.730 -0.730
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H-octane 280 -350 128.9 2.217 -1.619 0.403

n-nonane 280 -360 131.6 1.853 -0.998 0.146
«-decane 300 -380 132.2 1.088 0.302 -0.391
«-undecane 280 -380 133.5 1.667 -0.715 0.049
«-dodecane 290 ■380 135.1 1.531 -0.417 -0.114
2. Alkyl Benzenes
benzene2 290 -350 141.1 1.696 -0.696
toluene' 190 -360 131.1 1.452 -0.224 -0.226
ethylbenzene
o-xylene 290-■360 129.9 1.452 -0.362 -0.090
m-xylene 290-■360 130.2 1.458 -0.341 -0.117
p-xylene 290-■360 127.8 1.603 -0.580 -0.023
mesitylene
3. 1-Alkanols
methanol 270-■330 199.2 3.163 -4.029 1.866
ethanol 280-■340 165.6 5.357 -7.967 3.610
1-propanol 290-•370 149.2 1.040 0.093 -0.133
1 -butanol 290-■360 147.6 1.694 -1.117 0.423
1-pentanol 290-■340 145.6 0.769 0.635 -0.404
4. Other Compounds
water' 274-■370 606.7 -1.265 3.705 -1.439
 Appendix A 339

REFERENCES

Table Al Physical Constants and Perfect-Gas Heat-Capacity Coefficients

Data R.C. Reid J.M. Prausnitz and B.E. Poling, The Properties of Gases and Liquids,
4th Ed. (McGraw Hill, 1988).
Except : 1) w-alkanes, alkyl benzenes and ^-alcohols critical constants:
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- I. Cibulka, Fluid Phase Equil. (in press, 1995).

2) refrigerants (except Rl 1, R12) critical constants, boiling temperatures and
perfect-gas heat-capacity coefficients:
M.O. McLinden, Int. J. Refrig. 13 (1990) 149.
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

3) Rl 1 and R12 perfect-gas heat-capacity coefficients:

- C.L. Yaws, H.M. Ni and P.Y. Chiang, Chem. Eng. May 9 (1988) 91.
4) Refrigerants dipole moments:
C.W.Meyer and G.Morrison, J.Phys.Chem. 95 (1991) 3860.
5) Pitzer's parameter calculated from McLinden's values (see above).

Table A2 Vapour-Pressure Coefficients of Antoine Equation

Data : T. Boublik, V. Fried and E. Hala, The Vapour Pressures of Pure Compounds,
2nd Ed. (Elsevier, Amsterdam, 1984).
Except : 1)R22, R134a:
A.R.H. Goodwin, D.R. Defibaugh and L.A. Weber, Int. J. Thermophys.
13(1992)837.
2)R141b:
D.R. Defibaugh, A.R.H. Goodwin, G. Morrison and L.A. Weber, Fluid Phase
Equil. 85(1993)271.

Table A3 Wu-Stiel parameter Y

Data : G.Z.A. Wu and L.I. Stiel, AIChEJ. 31 (1985) 1632.
Except : Refrigerants values calculated from McLinden (above) saturation pressure values

Table A4 Wilson Parameters XnIR and X1XIR

Data : M.J. Holmes and M. van Winkle, Ind. Eng. Chem. 62 (1970) 21.
Except : ' DECHEMA Vapour-Liquid Equilibrium Data Collection.

Table A5 T-K-Wilson Parameters XUIR and X21IR

Data T. Tsuboka and T. Katayama, J. Chem. Eng. Japan 8 (1975) 181.
Except : ' DECHEMA Vapour-Liquid & Liquid-Liquid Euilibrium Data Collection.

Table A6 NRTL (Renon) Parameters gnIR, g2lIR and o, 2

Data : H. Renon and J.M. Prausnitz, I&EC Proc. Des. Dev. 8:413(1969).
Except : ' DECHEMA Vapour-Liquid & Liquid-Liquid Equilibrium Data Collection
2
S.M. Walas, Phase Equilibria in Chemical Engineering (Butterworth
Publishers, London, 1985).
 340 Appendix A

Table A7 UNIQUAC Parameters un/R and u2l/R

Data : J. Prausnitz, T. Anderson, E. Grens, C. Eckert, R. Hsieh and J. O'Connel,
Computer Calculations for Multicomponent Vapour-Liquid and Liquid-Liquid
Equilibria (Prentice Hall, London, 1980).

Table A8 UNIQUAC Parameters r, q and q'

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Data : J. Prausnitz, T. Anderson, E. Grens, C. Eckert, R. Hsieh and J. O'Connel,

Computer Calculations for Multicomponent Vapour-Liquid and Liquid-Liquid
Equilibria (Prentice Hall, London, 1980).
Thermophysical Properties of Fluids Downloaded from www.worldscientific.com

Table A9 Lennard-Jones Potential Parameters Determined from Viscosity Data

Data : R.A. Svehla, NASA Tech. Rep. R-132 (Lewis Research Center, Cleveland, 1962),
in R.C. Reid, J.M. Prausnitz and B.E. Poling, The Properties of Gases & Liquids
(McGraw-Hill, New York, 1988).
Except : ' J.O. Hirschfelder, C.F. Curtiss and R.B. Bird, Molecular Theory of Gases and
Liquids (John Wiley & Sons, New York, 1964).

Table A10 Liquid-Viscosity Coefficients of Selected Compounds

Data : Calculated by authors, from critical collection of accurate measurements.
Except : ' IUPAC recommended values: J.H. Dymond and H.A. Oye, J. Phys. Chem. Ref
Data 23 (1994)41.

Table A l l Liquid-Thermal Conductivity Coefficients of Selected Compounds

Data : Calculated by authors, from critical collection of accurate measurements.
Except : ' IUPAC recommended values: C.A.Nieto de Castro, S.F.Y. Li, A. Nagashima,
R.D. Trengove and W.A. Wakeham, J. Phys. Chem. Ref. Data 15 (1986) 1073.
2
IUPAC recommended values: M.J. Assael, M.L.V. Ramires, C.A.Nieto de
Castro and W.A. Wakeham, J. Phys. Chem. Ref. Data 19 (1990) 113.
 B
Supplementary Information
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In this Appendix we will elaborate on the definitions of molecular, perfect-gas,

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configurational, residual and excess properties of pure fluids and mixtures. We also
review the thermodynamic relations required in the calculation of the fugacity of a
component in a mixture.

B.l. Configurational Properties

In Chapter 1, we saw that the partition function Q of a system containing N

molecules in volume V at temperature T may be expressed as the product of the
molecular partition function, Qmo\ and the configuration integral, £,, The thermo­
dynamic properties of the bulk system depend upon

and may therefore be expressed as the sum of a molecular part and a configurational
part. We therefore have for a property X

where A™0' is called the molecular property and A"' is the configurational property.
The relation, given in Chapter 2, between the molecular properties and the perfect-
gas properties can easily be derived. The partition function for a perfect gas, QV&, is
obtained by setting the potential energy 1l to zero. The configuration integral,
Eq.( 1.31), then reduces to VN. Consequently, the molecular partition function and the
perfect-gas partition function are related simply by

and
 342 Appendix B

It follows from Eq.(B.4) that the perfect-gas part of a thermodynamic property may
be expressed in terms of the molecular contribution plus terms in N and V. For
example, the Helmholtz free energy of the perfect gas, obtained from Eq.(1.18) with
Q = £?pg> ma Y be written
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A™ = -kBT\nQ™ = -kBT\nQmo^NkBT\nV
(B.5)
= Amo1 - NkBT \nV
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Similarly, the perfect-gas entropy is related to the molecular contribution as follows:

S p g = kBT(d\nQPZ/dT)v + kB In (2pg

= kBT(d\nQmoi/dT)v + kB IriQ™1 + NkB InV (fi.6)

= S mol + M B lnK

and it is easy to show that

UW=Umo] and CPg = C™'. (B.7)

The form of Eqs.(B.7) is as expected as these properties of the perfect gas are
independent of volume.

B.2. Residual Properties

A residual property Xres is defined as the difference between the actual value of
a thermodynamic property X and the value XP& that would prevail in a hypothetical
perfect gas at either the same values of T and Vm or at the same values of T and P.
The residual property therefore gives a measure of the effects of intermolecular
forces in the system. Rather than writing X as the sum of configurational and
molecular parts, one can instead write X as the sum of perfect-gas and residual terms:

X(Vm,T) = XW(Vm,T) + X™{Vm,T) (B.8)

This separation is often useful because quite different techniques apply to the
prediction of these different kinds of property.
Although the variables T and Vm are natural in statistical mechanics based on
the canonical ensemble, practical considerations usually dictate the use of T and P. It
 Appendix B 343

is important to realise that, while the actual value of a thermodynamic property is of

course unaffected by our choice of (T, Vm) or (T, P) as the independent variables, its
decomposition into perfect-gas and residual terms may depend upon the choice of
independent variables. This is because the values of (T, Vm, P) which characterise
the actual state of the fluid are not related by the perfect-gas equation of state and so
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the hypothetical perfect gas with the given values of (T, Vm) differs from that with
the given values of (T, P). In fact, when residual properties are quoted it is almost
always with the choice of temperature and pressure as the independent variables and
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that convention has been followed throughout this book. Consequently, the residual
properties given in Tables 4.4 (for the virial equation of state), 5.1 (for the Lee-
Kesler corresponding states model) and 6.1 and 6.5-6.7 (for other equations of state)
all refer to residual properties at specified T and P even though T and pn=\IVm
appear in the expressions.
Given that most thermodynamic models are explicit functions of T and Vm (or
of T and pn but that distinction is not important here) it is easiest to derive directly
from the model expressions for a residual property at T and Vm, JFes(T, Vm), and
then incorporate an additional term to obtain the residual property at T and P,
JPes(T, P). The connection between A™(r, Vm) and X**(T, P) is established as
follows. We have that

where

The relation between XPS(T, Vm) and X?HT,P) is given by the identities

and we therefore deduce that

 344 Appendix B
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The integrals that appears in these equations are easy to evaluate in terms of the
equation of state of the perfect gas (a Maxwell equation is sometimes needed to
obtain the partial derivative in terms of the equation of state). As an example,
consider the molar Helmholtz free energy for which (8Am/8Vm)T = -P and hence

Carrying out the integration, we then find that

where

is the compression factor. The key relations between the two kinds of residual
property are summarised in Table B1.

Table Bl Relations Between Residual Properties

 Appendix B 345

B.3. Excess Properties

A molar residual thermodynamic property of a mixture at specified temperature

and pressure may be written
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where X pg is the molar perfect-gas property for the pure component i and
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Amix-^mS ' s m e so " ca ll e< i 'deal mixing term equal to the change in X^ on mixing
the components at constant temperature and pressure. It is sometimes convenient to
consider a different quantity, the excess molar property X^_, defined by

Here, X^ is the value of the molar property for an ideal mixture and ^f*is the actual
(rather than perfect-gas) value of the molar property for the pure component i at the
specified temperature and pressure. This excess property is then the difference
between the actual value of the property for the mixture and that which would prevail
in an ideal mixture at the same temperature and pressure. The ideal mixing terms
may all be derived from the change in molar Helmholtz free energy on mixing the
perfect gases at constant temperature and volume.1 Starting from Eq.(2.25), it is
easy to show that

All other ideal mixing terms follow from this expression and the results are given in
Table B2. Since A m i x [/ P g = 0, A m i x ^P g is most closely related to the change in
molar entropy on mixing:

The ideal mixing term for molar entropy is derived below in Example B. 1.

' Since there is no change in pressure when perfect gases are mixed at constant temperature
and volume, there is no distinction between that situation and mixing at constant tempera­
ture and pressure.
 346 Appendix B

Table B2 Ideal Mixing Terms

Property (X™ ) Ideal mixing term (^mixX^)

/fpg RT^x, \nx,

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m
-/?£*, In*,
i
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Gpg RT pT[ x, lnx,

m

rf* ^rinjc,

»l\ ^B, c?%, 0

EXAMPLE B. 1 Derivation of the Change in Molar Entropy on Mixing

Perfect Gases at Constant T and P
The mixing process is depicted in Figure B.l. Amounts «, and n2 of two perfect
gases are initially contained separately at temperature T and pressure P in a closed
vessel. The partition separating the two gases is then removed so that they may mix
adiabatically and, being perfect gases, this process involves no change in pressure

Figure B.l

or temperature. Since for an adiabatic change we have, from Eq.(1.9),

and, in a perfect gas, (PIT) dVm = -Rd\r\ P, the change in entropy on mixing the
perfect gases is given by
 Appendix B 347

where Pj = XjP is the partial pressure of component i. It therefore follows that

and, upon generalisation to a multicomponent system, one finds

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B.4. Mixture Fugacity

The calculation of the fugacity of a component in a mixture under conditions of

specified composition, temperature and pressure is of fundamental importance. In
this section, we review the basic thermodynamic relations that make this possible.
We begin with the definition of the mixture fugacity/mjx and the associated mixture
fugacity coefficient 0 mjx = (fmix/P) in terms of the residual molar Gibbs free energy:

The residual molar Gibbs free energy is itself given by the identity

dP (B.21)

and, since (dGm/dP)T = Vm we have

In order to convert this relation into one that can be evaluated readily from an
equation of state that gives P as a function of T and Vm, we change the variable of
integration from P to the total (not molar) volume V, making use of the relation
V{dPldV)Tn = - n{dPldn)TV, and, after some working, we obtain:
 348 Appendix B

We therefore deduce that

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and this is the relation used directly to obtain expressions for the mixture fugacity in
terms of an equations of state. Since G^es = H™s - TS™S, the mixture fugacity
coefficient may also be obtained from the residual enthalpy and residual entropy:
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An analogous derivation may be followed to obtain the fugacity fj of a

component in a mixture and the associated fugacity coefficient cpt = (f/xtP). These
quantities are related by definition to the residual chemical potential /xjes at the
given temperature, pressure and composition by the relations

It then follows that

and this equation may be used to obtain cpt in terms of an equation of state.
The fugacity coefficient may also be obtained in another way by noting that
property X, molar property Xm and partial molar property Xi are related by

Since /ujes is identical with the partial molar residual Gibbs free energy, it follows
from (B.20) and (B.26) that RT\xv(pi is the partial molar analogue of RT]n(pmix and
hence that

This relation was used in Section 5.4 together with expressions for the partial
derivatives of rn</>mjx with respect to rand P obtained by operating on Eq.(B.25).
 Appendix B 349

In the case of a liquid mixture, the fugacity of component / may be expressed in

terms of an activity coefficient y^ which is related most easily to pf rather then ^es:
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To prove this, recall Eq.(7.2): y—f^Xjf", where f° is the standard-state fugacity

which is equal to the fugacity of the pure liquid at pressure P° We then write
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and

where * denotes a property of the pure liquid. Subtracting these two equations we
obtain

which is the desired relation.

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This page is intentionally left blank

 Index
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acentric factor, 78 corresponding states (con/d)

Lee-Kesler scheme, 83 two-parameter model, 72
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activity coefficient, 162 Wilding-Rowleys scheme,89-90

infinite dilution, 177-183 Wu-Stiel scheme, 87
activity, 162 critical behaviour
activity-coefficient models equilibrium properties: mixtures, 138
ASOG, 184 equilibrium properties: pure fluids, 137
NRTL, 173-174 transport properties: pure fluids, 276
UNIFAC, 185 critical properties
UNIQUAC equations, 174-176 Lorentz-Berthelot mixing rules, 60
Wilson & T-K-Wilson, 167-172 density
Antoine's vapour pressure equation, 166 from virial coefficients, 52-57
ASOG, 184 GERG virial equation, 59, 65-68
Benedict-Webb-Rubin (HS) equation of dew-point calculations, 211-216
state,133-136 dilute gases and mixtures
compression factor, 134 Eucken factor, 266
partial fugacity coefficient, 136 mean free path, 256-264
residual enthalpy, 135 hard spheres, 259-264
residual entropy, 135 viscosity: Wilke equation, 283
bubble-point calculations, 211-216 thermal conductivity: Brokaw
Brokaw equations equation, 285
thermal conductivity calculation, 285 Dymond-Assael scheme
canonical ensemble, 2 liquid phase transport properties, 287-
canonical partition function, 4 291
molecular partition function, 8 Ely-Hanley corresponding states
canonical partition function, 4 transport properties, 291-297
collision cross section, 264 enthalpy
compression factor from partition function, 7
Lee-Kesler scheme, 82 perfect-gas contributions, 17-30
Peng-Robinson, 129 residual: Benedict-Webb-
Redlich-Kwong, 126 Rubin(HS),135
Soave, 127 residual: Lee-Kesler scheme, 82
water, 88 residual: Peng-Robinson, 130
configuration integral, 12 residual: Soave, 128
corresponding states residual: van der Waals,122
Ely-Hanley scheme, 291-297 residual: virial equation, 61
four-parameter model, 87 residual: water,88
Lee-Kesler scheme, 79-86 entropy
three-parameter model, 75 from partition function, 5
 352 Index

entropy (con/d) Huron-Vidal method, 189

perfect-gas contributions, 17-30 intermolecular pair potential, 37
residual: Benedict-Webb- hard-sphere potential, 42
Rubin(HS),135 Lennard-Jones (12-6) potential, 43
residual: Lee-Kesler scheme, 82 non-spherical systems, 45
residual: Peng-Robinson, 130 pair additivity approximation, 40
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residual: Soave, 128 square-well potential, 43

residual: van der Waals,122 internal energy
residual: virial equation, 61 from partition function, 4
residual: water,88 perfect-gas contributions, 17-30
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equations of state isobaric heat capacity

Benedict-Webb-Rubin (HS),133-136 residual: Lee-Kesler scheme, 83
Keenan: for water, 88-89 residual: water, 89
Peng-Robinson, 129-130 isochoric heat capacity
properties derived from, 116 from partition function, 7
Redlich-Kwong, 125-126 perfect-gas contributions, 17-30
Soave, 126-128 residual: Lee-Kesler scheme, 83
vanderWaals, 117-123 residual: virial equation, 61
volume-translation methods, 130-132 residual: water, 89
Eucken factor, 266 Lee-Kesler scheme, 79-86
excess properties, 345 liquid-liquid equilibrium, 225-227
modified Eucken formula, 268 Mayer function, 49
excess transport properties, 269 and virial coefficients, 52
initial density dependence, 270 mean free path, 256-264
intermediate-density range, 271 mixing rules
very-dense-gas range, 273 binary interaction parameters, 86
liquid range, 273 Kay's rules, 84-85
Thodos scheme, 286 Lee-Kesler rules, 86
flash calculations Plocker's rules, 86
isenthalpic flash, 222-223 van der Waals one-fluid theory, 85
isentropic flash, 223-224 non-random two-liquid (NRTL), 173-174
isothermal flash, 218-222 partial fugacity coefficient
fugacity Benedict-Webb-Rubin(HS), 136
derivation, 317 from virial coefficients, 61
in terms of virial coefficients, 61 Lee-Kesler scheme, 82
Gibbs free energy Peng-Robinson, 130
in terms of partition function, 7 Soave, 128
perfect-gas contributions, 17-30 vanderWaals, 122
residual, 344 water, 88
hard-spheres Wu-Stiel scheme, 90-92
dilute gas: thermal conductivity, 263 Peng-Robinson equation of state, 129-130
dilute gas: transport properties, 259 compression factor, 129
dilute gas: viscosity, 261 partial fugacity coefficient, 130
Helmholtz free energy residual: enthalpy, 130
in terms of partition function, 6 residual: entropy, 130
perfect-gas contributions, 17-30 perfect-gas properties, 12
residual, 344 electronic contributions, 28
 perfect-gas properties (con/d) van der Waals equation of state (con/d)
internal-rotation contributions, 24 partial fugacity coefficient, 122
mixtures. 3 1 resldual enthalpy. 122
nuclear-spin contributions, 28 residual entropy, 122
rotational contributions, 17 vapour pressure
rotational-vibrational coupling. 30 Lee-Kesler scheme. 83
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translational contributions, I 5 v~rialcoefficients

vibrational contributions. 19 and resldual properties. 6 I
phase behaviour for hard-sphere potential. 53
description of. 207-2 1 1 For mixtures, 58
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Poynting factor. IS3 from Mayer function, 52

pressure from correspond~ngstates. 57
from partition function, 7 GERG virial equation. 59. 65-68
perfect-gas contributions, 17-30 virial equation. 47
Redlich-Kwong equation of state, 125-126 virial coefficients, 52-62
compresson factor. 126 viscosily
residual properties, 12 critical enhancement. 276,277
Rencdict-Webb-Rubin equation, 133 dilute hard spheres. 26 1-264
Lee-Kesler schemc, 82 Dyrnond- Assael schemc, 287-291
Peng-Robinson equation of state.130 Ely-Hanley schemc, 29 1-297
Soave equation of state, 126 Enskog theory, 27 1.272
van der Waals equation of state, 11T initial-density dependence, 270
Saave equation of state. 126-128 intemedlate-density range, 27 1
compression factor, 128 liquid-phase theory, 273
partial fugacity coefficient, 128 very-dense-gas range, 273
residual enthalpy, 128 Thodos scheme. 286
residual entropy, 128 Wilke equation, 283
thermal conductivity Wilke equations. 283
Brokaw equation. 285 Wilson and T-K-Wilson models. 167-1 72
critical enhancement. 276,277 Wu-Stiel scheme, 87
dilute hard spheres, 263,264 zero-pressure methods, 1 89- 190
Dymond-Assael scheme, 287-29 1
Ely-Hanley scheme. 29 1 -297
Enskog theory, 27 1,272
Eucken factor, 256
initla1 density depcndence. 270
intermediate-density range, 271
liquid-phase theory. 273
very-dense-gas range, 273
Thodos scheme, 286
thermodynamic properties
from partition function, 4-7
Thodo scheme, 286
UNIFAC, 185
UNIQUAC, 174-1 76
van der Waals equation of state, 1 17-123
compression factor, 122