997
Ind. Eng. Chem. Res. 1996,34,997-1002
CORRELATIONS Prediction of Normal Boiling Point Temperature of Mediudigh Molecular Weight Compounds Ioannis N. Tsibanogiannis, Nikolaos S. Kalospiros, and Dimitrios P. Tassios* Laboratory of Thermodynamics and Transport Phenomena, Department of Chemical Engineering, National Technical University of Athens, 9, Heroon Polytechniou Str., Zographou Campus, 157 80 Athens, Greece
-
A simple method for the prediction of the normal boiling point temperatures of mediumhigh molecular weight compounds is presented requiring as input information the molecular weight and density (at 20 "C)only. Excellent results are obtained with a n overall average error of 1.7% for the 126 compounds considered. Even if the density is not available, predicted values from a group contribution method can be used.
Introduction Chemical process design calculations require accurate experimental data including, on occasion, the normal boiling point (NBP, Tb) of pure compounds. Determination of T b for low molecular weight compounds is feasible but may not be so for compounds of medium or high molecular weight because of thermal decomposition. Consequently, predictive methods have to be developed for medium-to-high molecular weight compounds. The majority of the proposed methods for the NBP temperature estimation is applicable only to specific chemical families. Such methods are the ones of Postelnek (1959) for normal perfluoroalkanes, of Anderson (1966)for perfluoroalkyl compounds containing chlorine, iodine, nitrogen, and oxygen, of Ambrose and Sprake (1970) for primary alkanols, and of Ambrose (1976) for isomeric alkanols. Myers (1979) proposed a method for estimating NBP temperatures from molar refraction, ionization potential, and molecular size by applying London's theory and presented different relations for spherical, cylindrical, and flat molecules. White (1986) proposed a linear expression of NBP temperatures of planar polycyclic aromatic hydrocarbons, as a function of experimental retention indexes. To tackle the problem of the unavailability of experimental retention indexes, White (1986) also proposed a linear expression of NBP temperatures of the aforementioned compounds as a function of the first-order valence molecular connectivity. Only a few methods for the NBP temperature estimation are applicable to a range of chemical families. This category contains the group contribution methods of Joback and Reid (1987) and the modification of the aforementioned method by Devotta and Pendyala (19921, who added several correction groups in order to obtain better results for aliphatic halogenated compounds. A major disadvantage of these group contribution methods is that the NBP temperature becomes a linear expression of molecular weight. As shown in Figure 1with a typical example of 1-alkanols, experimental NBP temperatures do not increase linearly as the molecular weight increases, while these group contribution methods follow a linear behavior that leads to a strong overestimation of NBP temperatures at higher molecular weights.
8oo 700
1 -olkonols
600
-
Y 500
v
e400 AAAAA
300
200
experimental
- Jobock-Reid
2 250 0
50
100 150 200
300 3 0
Molecular Weight Figure 1. Prediction of normal boiling point temperatures for 1-alkanols using the Joback and Reid (1987)group contribution method.
Table 1. ParametersAi for the Correlation of the NBP Temperature of the n-Alkanes parameter
Tsonopoulos (1987)
Teja et al. (1990)
Ai A2 A3
1071.28 6.97596 0.116307 213
1013.40 6.90599 0.112 801 0.701535
A4
The purpose of the present paper is to develop a method for the prediction of normal boiling point temperatures of mediumhigh molecular weight compounds with as input information the molecular weight and density (at 20 "C) of the compound. To this purpose the normal boiling point temperatures of several compounds (with molecular weights higher than approximately 150) are correlated by the following simple expression:
i = 1,2, 3 where Tb is the NBP temperature of a compound with a given molecular weight ( M W ) and density e (g/cm3) at 20 "C and and Qref are the corresponding values of a reference system, the n-alkanes with the same molecular weight. In general, there will be no alkane
rf
Q888-5885I95/2634-Q997$09.QOlQ 0 1995 American Chemical Society
998 Ind. Eng. Chem. Res., Vol. 34,No. 3, 1995 Table 2. Percent Deviation between Calculated and Experimental Normal Boiling Point Temperature for the Compounds Used in the Development of the Proposed Method" % dev in Tb
compound
MW
1-methylnaphthalene 2-methylnaphthalene 1,2-dimethylnaphthalene 1,3-dimethylnaphthalene 1,4-dimethylnaphthalene 1,6-dimethylnaphthalene 1,7-dimethylnaphthalene 2,3-dimethylnaphthalene 2,6-dimethylnaphthalene 2,7-dimethylnaphthalene 1-ethylnaphthalene 2-ethylnaphthalene 1-n-propylnaphthalene 2-n-propylnaphthalene I-n-butylnaphthalene 2-n-butylnaphthalene
142.200 142.200 156.227 156.227 156.227 156.227 156.227 156.227 156.227 156.227 156.227 156.227 170.254 170.254 184.280 184.280
acenaphthene 2a-3,4,5-tetrahydroacenaphthene fluorene 2,3-dihydro-lH-benz(e)indene anthracene phenanthrene tetradecahydrophenanthrene PYene fluoranthene chrysene benz(a)anthracene 1-methyl-7-isopropylphenanthrene octadecahydrochrysene benzo(a)pyrene coronene
154.211 158.243 166.222 168.238 178.233 178.233 192.344 202.255 202.255 228.293 228.293 234.340 246.435 252.315 300.359
pentamethylbenzene 2-propyl-m-xylene 2-propyl-p-xylene 2,3-dimethylcumene 3,5-dimethylcumene 2,5-dimethylcumene 2,4-diethyltoluene 5-ethyl-1,2,4-trimethylbenzene 2-ethyl-I,3,54rimethylbenzene 5-propyl-m-xylene 1,2-diisopropylbenzene 1,3-diisopropylbenzene 1,4-diisopropylbenzene 1-phenylhexane diphenylmethane
148.247 148.247 148.247 148.247 148.247 148.247 148.247 148.247 148.247 148.247 162.274 162.274 162.274 162.274 168.238
2,3-dimethylindan 4,7-dimethylindan cyclohexylbenzene cis-bicyclohexyl 3-methylbiphenyl 3,5-dimethylbiphenyl 3,4-dimethylbiphenyl 3,3-dimethylbiphenyl
144.216 146.232 160.258 166.306 168.238 182.265 182.265 182.265
quinaldine lepidine 2-methylquinoline 4-methylquinoline 7-methylquinoline 1-naphthylamine 2,4-dimethylquinoline 2,4,6-trimethylquinoline
143.188 143.188 143.188 143.188 143.188 143.188 157.215 171.241
n-butylcyclohexane
isobutylcyclohexane sec-butylcyclohexane tert-butylcyclohexane I-methyl-4-isopropylcyclohexane cyclodecane cyclododecane n-hexylcyclopentane n-heptylcyclopentane n-octylcyclopentane n-nonylcyclopentane n-decylcyclopentane
ezo (g/cm3) Naphthalene Derivatives 1.0203 1.0058 1.0178 1.0063 1.0169 1.0019 1.0016 1.0030 1.0030 1.0030 1.0080 0.9919 0.9919 0.9771 0.9771 0.9660 Polyring Compounds 1.2199 1.0156 1.1810 1.0660 1.2510 1.1721 0.9446 1.2720 1.2358 1.2741 1.2449 1.0841 0.9811 1.3499 1.3756 Benzene Derivatives 0.9177 0.8856 0.8717 0.8699 0.8621 0.8739 0.8748 0.8831 0.8831 0.8607 0.8698 0.8552 0.8568 0.8576 1.0061 Other 2-Ring Compounds 0.9711 0.9490 0.9502 0.8591 1.0138 0.9990 0.9977 0.9992 N-Heterocyclics 1.0584 1.0868 1.0584
1.0862 1.0653 0.9057 1.0550 1.0336 Naphthenic Compounds 140.270 0.7992 140.270 0.7960 140.270 0.8140 140.270 0.8140 140.270 0.8000 140.270 0.8575 168.320 0.8550 0.7970 154.300 168.320 0.8100 182.350 0.8050 196.380 0.8080 210.410 0.8110
qp (K)
this work
Joback-Reid
517.89 514.26 539.50 538.20 541.70 536.20 534.50 542.20 535.20 535.20 531.80 531.20 545.75 545.65 562.39 565.15
0.12 -0.06 -0.60 -1.03 -1.05 -0.92 -0.62 -1.95 -0.67 -0.67 0.26 -0.57 0.02 -0.79 -0.74 -1.80
-3.08 -2.40 -1.80 -1.56 -2.20 -1.20 -0.88 -2.29 -1.01
550.35 525.50 571.05 571.90 613.00 611.55 546.00 666.00 655.15 721.15 709.00 668.00 626.00 768.90 798.00
8.18 2.41 5.04 -0.91 3.44 0.07 2.22 0.24 0.45 -3.46 -2.91 -3.39 -0.10 -4.08 -1.54
-2.44 0.95 -1.37 -1.37 -3.83 -3.60 1.98 -2.17
504.55 480.80 477.50 474.95 467.70 469.40 478.20 486.15 485.55 475.39 477.15 476.35 483.45 499.25 538.20
-1.77 1.26 1.21 1.67 2.82 3.08 1.22
4.55 3.10 -0.12 1.77
-1.32 1.48 2.18 2.73 4.32 3.95 2.03 1.39 1.51 2.62 5.80 6.05 4.45 0.32 2.27
497.65 501.15 512.00 508.15 544.00 547.50 562.50 555.20
1.66 0.17 1.72 -0.77 1.14 2.74 -0.07 1.33
1.17 0.63 1.64 1.01 2.09 6.53 3.69 5.03
520.95 538.80 520.90 538.80 538.30 576.50 540.40 554.50
2.12 0.41 2.13 0.37 -0.77 -0.13 1.65 1.00
2.26 -1.13 2.27
454.10 444.50 452.50 444.72 443.87 475.52 517.18 476.00 497.30 516.90 535.30 552.53
0.32 2.35 1.34 3.12 2.66 -1.45 -2.19 -0.20 -0.18 -0.69 -0.82 -0.88
0.01
0.14 1.08 5.11
-1.01
-1.32 -1.21 0.35 0.37 1.45 0.96
-0.55
-2.24 -0.56 3.55 4.58 -0.24 11.66
-1.13
-1.03 -3.82 5.32 6.12 -1.37 0.67 -1.12 0.78 -0.23 -1.22 -1.98 -1.58 -0.89 -0.02 1.00 1.32
Ind. Eng. Chem. Res., Vol. 34,No. 3, 1995 999 Table 2 (Continued) % dev in
Mw
compound
Tb
this work
ezo (dcm3)
Joback-Reid
1-Alkanols nonanol decanol undecanol dodecanol tridecanol tetradecanol hexadecanol heptadecanol octadecanol eicosanol
144.260 158.290 172.320 186.340 200.365 214.392 242.444 256.472 270.499 298.553
0.8311 0.8336 0.8357 0.8374 0.8389 0.8403 0.8425 0.8434 0.8442 0.8457
octanoic nonanoic decanoic dodecanoic tetradecanoic hexadecanoic stearic linoleic oleic
144.213 158.240 172.267 200.321 228.380 256.430 284.481 280.450 282.465
0.9110 0.9062 0.9023 0.8961 0.8915 0.8879 0.8850 0.9008 0.8928
486.41 504.27 521.20 537.80 547.15 560.15 585.15 597.15 608.15 629.15
-3.78 -3.25 -2.79 -2.45 -1.06 -0.49 0.36 0.67 1.04 1.62
2.32 3.23 4.27 7.69 9.27 12.43 14.00 15.70 19.11
-4.83 -4.35 -3.79 -3.07 -2.64 -2.20 -2.02 1.16 0.35
2.94 4.21 5.66 8.36 11.03 13.95 16.75 21.86 20.24
5.31
Monocarboxylic Acids
a
513.05 528.75 543.15 571.85 599.35 624.15 648.35 628.00 633.00
The percent deviation (% dev) is calculated as % dev = 100(Tfc - cp)/Tp.
Table 3. Prediction of Normal Boiling Point Temperature for Compounds Not Included in the Development of the Proposed Method % dev in
compound
MW
e20 (Cr/cm3)
Tb
7" (K)
this work
478.51 499.22 519.11 537.50 555.11 571.00 586.33 600.76 614.39 627.00 639.22 650.39 662.00 673.11 683.11 693.11 702.00 710.89 719.22 727.00
0.27 -0.11 -0.47 -0.70 -0.92 -0.97 -1.04 -1.05 -1.06 -0.98 -0.94 -0.81 -0.83 -0.83 -0.74 -0.71 -0.58 -0.50 -0.39 -0.25
-0.11 0.32 0.89 1.69 2.59 3.74 4.93 6.22 7.59 9.07 10.57 12.18 13.67 15.19 16.86 18.47 20.23 21.94 23.72 25.54
498.00 503.00 502.00 480.00
-1.45 -1.86 -2.36 1.52
5.26 5.10 -3.36 0.14
511.56 555.51 520.83 609.65 591.85
5.90 -2.43 3.48 0.55 2.97
9.91 1.38 5.61 10.33 12.19
469.70 612.35 639.51
4.02 -6.76 -0.25
8.90 1.41 12.92
Joback-Reid
n-Alkylbenzenes n-pentylbenzene n-hexylbenzene n-heptylbenzene n-octylbenzene n-nonylbenzene n-decylbenzene n-undecylbenzene n-dodecylbenzene n-tridecylbenzene n-tetradecylbenzene n-pentadecylbenzene n-hexadecylbenzene n-heptadecylbenzene n-octadecylbenzene n-nonadecylbenzene n-eicosylbenzene n-heneicosylbenzene n-docosylbenzene n-tricosylbenzene n-tetracosylbenzene
148.240 162.250 176.290 190.320 204.340 218.370 232.390 246.440 260.450 274.470 288.500 302.520 316.550 330.580 344.600 358.630 372.650 386.680 400.710 414.730
,+citronellol geraniol citral citronellal
156.270 154.250 152.240 154.250
0.8578 0.8579 0.8581 0.8583 0.8583 0.8584 0.8585 0.8587 0.8587 0.8587 0.8588 0.8588 0.8589 0.8589 0.8589 0.8590 0.8590 0.8590 0.8591 0.8591 Terpenes
0.8581 0.8805 0.8777 0.8551
Complex Ketones
192.300 192.300 198.347 264.450 268.481
0.8830 0.8838 0.8388 0.8653 0.8264
Complex Alkanols
152.235 224.385 294.519
with exactly the same molecular weight as the compound of interest. Thus in such cases, the reference compound is a hypothetical one.
Reference Functions In this work, n-alkanes are used as the reference system. The NBP temperatures of the n-alkanes have been correlated with the number of carbon atoms, n,,
0.8712 0.8538 0.8565
by Tsonopoulos (1987) and by Teja et al. (1990) using a simple equation of the form ln(A, - Tb)= A, - A,n?
(2)
Parameters Ai for eq 2 are presented in Table 1. To obtain the NBP temperatures of n-alkanes as a function of molecular weight, MW, the number of carbon atoms,
1000 Ind. Eng. Chem. Res., Vol. 34, No. 3, 1995 2500
I
* 0
* * correlated 00
Q
predicted
800
1 500 i n
Y
v
,910ooi
500
0
10 20 30 40 50 60 70 number of Carbon Atoms Figure 2. Comparison of various correlations for normal boiling
0
0
point temperatures of n-alkanes.
n,, in eq 2 should be replaced by the following simple expression:
n, = ( M w - 2.0158)/14.0268
(3)
Lin and Chao (1984) also correlated the NBP temperatures of n-alkanes with the molecular weight. Although the correlation is accurate within the limits it was developed, it yields unexpectedly large values of NBP temperatures upon extrapolation to higher molecular weights. This is shown in Figure 2, where the predicted Tb values are plotted versus MW along with those obtained from the Tsonopoulos (1987) and the Teja et al. (1990) correlations. The liquid densities (e,g/cm3) of the n-alkanes were estimated using the GCVOL method (Elbro et al., 1991) which gives excellent results for n-alkanes with errors below 0.35%. The equation for the liquid density of n-alkanes as a function of the molecular weight, MW, and temperature, T, obtained from the GCVOL method, is of the type 45 58 = MW/I2(18.96 1000 M w - 30.0694 12.52 I 12*94T)] 1000 (4) 14.0268
+
s,,j4 -
800
-0
a,
Y
Figure 3. (a, top) Comparison of correlatedpredicted normal boiling point temperatures with experimental values, using eq 1. (b, bottom) Comparison of predicted normal boiling point temperatures with experimental values using the Joback-Reid method.
ketones), they were estimated using the GCVOL method (Elbro et al., 1991).
+
)(
(
For the purpose of this work, Tis replaced by 293.15 K and thus eq 3 reduces to the following simple equation:
Mw
= 29.6729
+ 1.1630MW
For n-alkanes larger than CIS,which are solid at 20 "C, a "liquidlike" density is estimated using eq 5.
Development of the Correlation Using eq 2 [with the Tsonopoulos (1987) parameters and eq 3 for n, in terms of MWI and eq 5 for Tfand eref,respectively, and the Tb and e (at 20 "C) data for about 100 compounds (Table 21, the following values were obtained for the parameters in eq 1,by minimizing the relative error between calculated and experimental Tb:
a , = 119.028,
a2 = 619.442,
a3 = -641.655
(6)
In cases where liquid densities (e,g/cm3)at 20 "C were not available (l-alkanols, acids, complex alkanols, and
Results and Discussion Detailed correlation and prediction results are presented in Tables 2 and 3, respectively and graphically in Figure 3a. Prediction results with the Joback and Reid method are also presented in Tables 2 and 3 and graphically in Figure 3b. The results are summarized per family of compounds in Table 4. The following comments summarize our findings: (1)Very good correlation and prediction results are obtained with overall percent absolute mean deviation of 1.7% and 1.6%, respectively. (2) The proposed method yields better results for mediumhigh molecular weight compounds when compared to the Joback and Reid (1987)group contribution method as shown in Tables 2-4 and graphically in Figure 3 and, for l-alkanols and l-acids, in Figure 4. The reason the Joback and Reid method fails with increasing molecular weight was discussed in the Introduction. It is also demonstrated in Figure 3b, where the deviations between experimental and calculated Tb's increase drastically a t high Tb (and M W ) values. (3) The proposed method is not very sensitive to the accuracy of the value of the liquid density used. This is confirmed by Figure 5, where the overall percent absolute mean deviation (%AMD)in the calculated NBP temperature for the 93 compounds used in the develop-
Ind. Eng. Chem. Res., Vol. 34,No. 3, 1995 1001 Table 4. Comparison of Methods Examined for the Prediction of Normal Boiling Point Temperature % AMD in
chemical family naphthalene derivatives polyring compounds benzene derivatives other 2-ring compounds N-heterocyclics naphthenic compounds 1-alkanols monocarboxylic acids complex alkanolsk complex ketonesk n-alkylbenzenesk terpenes overall
NC 16 15 15 8 8 12 10 9 3 5 20
ref
a, b a,b a, b a, b a, b,c d, e
f g h h
i
5 J
126
,
20.0
Tb prediction
16.0
this work Joback-Reid 0.74 2.49 1.93 1.20 1.07 1.35 1.75 2.71 3.69 3.07 0.71 2.15 1.65
ment of the correlation is plotted as a function of the percent deviation in liquid density (at 20 “C). Notice that an error of 4% in density increases the %AMD from 1.7 t o 2.4. (4)The proposed method can be considered purely predictive in the sense that the only required information is the molecular structure, since the density can be obtained from the latter using the GCVOL method with very good accuracy. Note that this group contribution method generally yields an average error in liquid density less than 2%(Elbro et al., 1991; Tsibanogiannis et al., 1994). However, as shown in Figure 5, a 2% error in density increases the %AMD from 1.7 t o only 1.9.
1-olkonols 1 -acids
1
P’
d‘
+“12.0
1.44 2.75 2.84 2.58 3.78 1.00 9.33 11.67 7.74 7.88 10.78 4.41 5.33
a Lin et al., 1980a. Lin et al., 1980b. Lanum and Morris, 1969. CRC Handbook, 1970-71. e Reid et al., 1988. f Teja e t al.,1990. Daubert and Danner, 1989. Baglay e t al., 1988. API Research Project 44. J Tufeu et al., 1993. Compounds not used in the development of the correlation. The percent absolute mean deviation (%AMD) is calculated as %AMD = l O O ( l / N C ) C ~ ( ~-* ~ ‘ c ) / ~ p l , where NC is the number of compounds used.
4
a DEf%%o
C
8.0
’-
f
.-0
.->
4.0 0.0
eR
-4.0
1
120
170
220
270
320
Molecular Weight
Figure 4. Prediction of NBP temperatures for 1-alkanols and 1-acids. Solid lines correspond to the proposed method [Tsonopo-
cf
ulos (1987) correlation for was used]. Dashed lines correspond to the Joback and Reid method. % deviation in Tb = l O O [ ( T p - ‘PdiPr7y””.
( 5 ) In cases where a compound is solid a t 20 “C and no experimental value of density is available, its hypothetical liquid density is obtained from the GCVOL method.
(6)Essentially identical results are obtained if the correlation of NBP temperatures of n-alkanes developed by Teja et al. (1990) is used as The overall percent absolute mean deviation is also 1.7% and 1.6% for correlation and prediction results, respectively. This is due t o the fact that the two different terms examined yield similar NBP temperatures in the range of the molecular weight studied (see also Figure 2). In that case, the parameters ai for eq 1 are the following:
Ff.
Ff
Table 5. Percent Deviation between Calculated and Experimental Normal Boiling Point Temperature for Esters % dev in
compound
a
Mw
isobutylformate n-propyl acetate n-butyl acetate isobutyl acetate n-pentyl acetate isopentyl acetate ethyl propanoate n-propyl propanoate n-butyl propanoate methyl butanoate ethyl butanoate n-propyl butanoate n-butyl butanoate isobutyl isobutanoate ethyl pentanoate isopentyl isopentanoate methyl caprylate methyl caprate methyl laurate linalyl acetate
102.130 102.130 116.160 116.160 130.187 130.187 102.130 116.160 130.187 102.130 116.160 130.187 144.214 144.214 130.187 172.700 158.240 186.300 214.350 196.290
ethyl benzoate n-propyl benzoate isobutyl benzoate n-butyl benzoate dioctyl phthalate diisodecyl phthalate overall
150.180 164.210 178.230 178.230 390.562 446.669
Parameters not available for the group [-HI.
e20 (g/cm3)
Esters 0.8798 0.8880 0.8812 0.8745 0.8767 0.8713 0.8899 0.8819 0.8765 0.8982 0.8790 0.8728 0.8698 0.8546 0.8706 0.8597 0.8826 0.8791 0.8765 0.9037 Benzoates 1.0543 1.0344 1.0206 1.0181 1.2053 0.9840
cp (K)
this work
371.40 374.70 399.25 389.70 427.15 415.70 372.20 395.80 419.75 375.90 394.70 416.20 438.15 421.80 419.20 438.15 466.05 497.15 535.15 493.00
1.01 0.72 -0.39 1.58 0.09 -1.10 1.54 0.52 -0.55 1.11 0.60 0.06 2.59 -0.50 -0.78 1.21 -1.69 -0.80 -1.77 3.50
486.15 504.15 515.15 523.45 657.15 723.00
-2.92 -1.53 0.06 -1.56 1.95 1.10 1.11
Tb Joback-Reid
a -0.66 -1.04 -1.27 0.44 0.44 0.01 -0.18 -0.42 -0.98 0.10 0.45 0.62 4.31 -0.29 10.86 -0.50 2.48 3.76 8.19 0.88 1.81 4.00 2.43 36.34 36.58 4.76
1002 Ind. Eng. Chem. Res., Vol. 34, No. 3, 1995 5.0 j 4.5
1
I
1
I
,
I
I
p 1.5 0
B?
1 .o
0.5 I
0.0
(
'
1 7
I '
-10-8
5
,
I , ,I
,
,
I
'
I
-6 -4 - 2
"'i
a
1 ,
1
r 1 ,
'
I ,
0 2 4 6 % deviation in density
I
,
,
,
8
I
'
10
Figure 5. Sensitivity of NBP temperature correlation to the accuracy of the liquid density value (at 20 "C) used.
a, = 118.118,
a2 = 620.593,
a3 = -640.829 (7) very similar to those in eq 6. (7) Use of the proposed method in the prediction of NBP temperatures of esters yields high errors (the %AMD is 10.1%). The reason for this behavior is the fact that the esters (with the exception of benzoates) have NBP temperatures lower than those of the nalkanes, with the same molecular weight, while their liquid densities remain higher than those of these compounds. Since esters are important compounds in biotechnology, a separate correlation of the form of eq 1 was obtained using esters with molecular weight higher than 100. The parameter values are a, = -608.6366,
a2 = 4864.7644,
a3 = -8889.0277 (8)
rf
The Tsonopoulos (1987)correlation for was used. The detailed results are presented in Table 5 with an overall percent absolute mean deviation of 1.1%. Conclusions A new method for the prediction of the normal boiling point temperature of compounds with medium to high molecular weight (higher than approximately 150) is presented. The method is applicable to several different chemical families. Very good results are obtained with typical errors less than 2%. The only information required is the molecular weight and the liquid density (20 "C). If the latter is not available, it can be obtained from the GCVOL method.
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Received for review April 11, 1994 Accepted October 28, 1994 @
IE940240L
Literature Cited Ambrose, D. Correlation of the Boiling Points of Alkanols. J.Appl. Chem. Biotechnol. 1976,26,711.
* Abstract published in Advance A C S Abstracts, January 15, 1995.
