A DATA BANK OF PARAMETERS FOR THE ATTRACTIVE COEFFICIENT OF THE PENG-ROBINSON EQUATION OF STATE

AZNAR, M.; SILVA TELLES, A.

doi:10.1590/S0104-66321997000100003

Abstract

A data bank of parameters for two expressions for the temperature-dependence of the attractive coefficient, <FONT FACE="Symbol">a</font> (T), of the Peng-Robinson equation of state was compiled for 468 pure substances of varied polarity. The performances of the two expressions, a two-parameter form by Melhem et al. (1989) and a three-parameter form by Almeida et al. (1991) were compared through the root mean square (rms) and maximum (max) deviations in the prediction of the vapor pressure for these substances. The results show the superiority of the three-parameter form

Attractive coefficient; PR equation of state; three-parameter <FONT FACE=Symbol>a</font> (T) form

A DATA BANK OF PARAMETERS FOR THE ATTRACTIVE COEFFICIENT OF THE PENG-ROBINSON EQUATION OF STATE

M. AZNAR^1,^* * Present address: L.P.T./FEQ, UNICAMP, Cx. Postal 6066, Campinas - SP, 13081-970, Brazil and A. SILVA TELLES2

¹Programa de Engenharia Química, COPPE, Universidade Federal do Rio de Janeiro,

Cx. Postal 68502, CEP 21945-970, Rio de Janeiro, Brazil

²Departamento de Engenharia Química, Escola de Química, Universidade Federal do Rio de Janeiro,

CEP 21949-900, Rio de Janeiro, Brazil

(Received: August 2, 1996; Accepted: January 20, 1997)

Abstract - A data bank of parameters for two expressions for the temperature-dependence of the attractive coefficient, a (T), of the Peng-Robinson equation of state was compiled for 468 pure substances of varied polarity. The performances of the two expressions, a two-parameter form by Melhem et al. (1989) and a three-parameter form by Almeida et al. (1991) were compared through the root mean square (rms) and maximum (max) deviations in the prediction of the vapor pressure for these substances. The results show the superiority of the three-parameter form.

Keywords: Attractive coefficient, PR equation of state, three-parameter a (T) form.

INTRODUCTION

Cubic equations of state are widely used in process simulation and calculations of vapor-liquid equilibria, and have been applied to the representation of properties of pure compounds and mixtures. The Soave-Redlich-Kwong (SRK) [Soave, 1972; Redlich and Kwong, 1949] and the Peng-Robinson (PR) [Peng and Robinson, 1976] equations of state are well known. Even when the theoretical basis of cubic equations of state is not strong, they can, in principle, accurately represent the PTxy relationship in binary and multicomponent mixtures, provided that:

adequate mixing rules are used
pure compound vapor pressure curves are precisely reproduced

The reproduction of vapor pressure curves for pure compounds can be enhanced by making the attractive term of the equation of state temperature dependent. The temperature dependence of the attractive energy parameter of most cubic equations of state follow the empirical form proposed by Wilson (1964) and Soave (1972). Graboski and Daubert (1978, 1979) extended Soaves work to include a larger range of compounds and an improved correlation. Several forms have been proposed in the literature for the adjustement of the attractive coefficient; important examples are given by Heyen (1980), Mathias (1983), Mathias and Copeman (1983), Soave (1984), Stryjek and Vera (1986a, 1986b), Adachi and Sugie (1987), Androulakis et al. (1989), Melhem et al. (1989), Twu et al. (1991), Almeida et al. (1991) and Zabaloy and Vera (1996).

In previous work [Aznar and Silva Telles, 1995a], the original form of a (T) by Soave (1972) and the three-parameter form by Almeida et al. (1991) were compared for the prediction of vapor pressure curves for 468 substances of varied polarity, using the Soave-Redlich-Kwong equation of state.

In this work, the same procedure is applied to the Peng-Robinson equation of state, by comparing the two-parameter form by Melhem et al. (1989) and the three-parameter form by Almeida et al. (1991).

Three vapor pressure expressions [Wagner, 1973; Antoine, 1888; Frost and Kalkwarf, 1953] were used to generate the pseudo-experimental data needed to determine the specific constants. According to Vetere (1991), the Wagner expression represents reliable experimental data of well-studied compounds with an astonishing accuracy in the whole range between the triple point and the critical point. McGarry (1983) calculated the constants of the Wagner expression for 248 substances for which high precision data exists in a wide range of temperature. The other expressions, [Frost and Kalkwarf, 1953 and Antoine, 1888] were used when no data were available for the Wagner expression, and their constants are reported by Reid et al. (1988). The final result was a set of 468 substances for which vapor pressure data are available.

THERMODYNAMIC MODEL

The Peng-Robinson equation of state is:

(1)

(2)

(3)

(4)

In eqns. (2) and (3), the traditional parameters have been replaced by more precise parameters, following a suggestion by Bian et al. (1992). These authors have shown that different truncations of these equation of state parameters led to large differences in the critical compressibility factor calculations.

In the given equations a (T) represents the temperature dependence of the coefficient of the attractive term of the cubic equations, an empirically determined functional relation which adjusts predictions of pure component vapor pressure to experimental data. One of the most popular expressions, proposed by Melhem et al. (1989) in connection with the Peng-Robinson equation of state, is:

(5)

Melhem et al. (1989) presented a compilation of the m and n constants in eqn. (5) for a group of 102 substances, reporting rms deviations in vapor pressure prediction for only 6 substances: hydrogen, methane, ammonia, acetone, water and propanol. In these cases, the rms deviation reaches 1.18% for the propanol. A three-parameter form [Almeida et al., 1991] has been used with success in connection with the Soave-Redlich-Kwong equation of state [Soave, 1972; Redlich and Kwong, 1949] by Aznar (1991), Aznar and Silva Telles (1992a, b, 1995a, b) and Aznar et al. (1994) for several applications in vapor-liquid equilibria calculations. This equation is:

(6)

Eqn. (6) is a modification of that proposed by Soave (1984), which is used as the argument for the exponential function in order to approach zero as the reduced temperature increases, and retains the desired asymptotic behavior observed in eqn. (5). The exponent G introduces the flexibility required to improve data fitting. As an example, vapor-pressure predictions by the Melhem et al. (1989) eqn. (5) and the proposed form, eqn. (6), of a (T) for glycerol using Peng-Robinson equation of state appear in figure 1. The new form improves the vapor pressure predictions.

Verotti et al. (1994) compared the temperature-dependence forms by Soave (1972, 1984), Mathias and Copeman (1983), Stryjek and Vera (1986a, b), Melhem et al. (1989) and Almeida et al (1991) for the prediction of vapor-liquid equilibria of five binary mixtures, including strongly polar compounds, water and carboxilic acids. Eqn. (6) was also used by Coelho et al. (1994) for calculation of solubilities of organic compounds in carbon dioxide, using the Peng-Robinson equation of state and the Wong-Sandler [Wong and Sandler, 1992; Wong et al., 1992] mixing rule; by Fontoura and Costa (1994) for vapor-liquid equilibria calculations of strongly nonideal systems at high pressures, with the Van der Waals, Soave-Redlich-Kwong and Peng-Robinson equations of state; and by Pessoa and Costa (1994) for prediction of vapor liquid equilibria of seven binary mixtures, comparing its performance with those obtained by Soave (1972, 1984), Mathias and Copeman (1983), Stryjek and Vera (1986a, b) and Melhem et al. (1989), using the Van der Waals, Soave-Redlich-Kwong and Peng-Robinson equations of state, the Wong-Sandler mixing rule and the UNIFAC [Fredenslund et al., 1977] and UNIQUAC [Abrams and Prausnitz, 1975] activity coefficient models.

Figure 1: Vapor pressure predictions for glycerol with the Peng-Robinson equation of state.

REGRESSION TECHNIQUES

The m, n and G constants were determined for 468 substances, whose vapor pressures were estimated using the Wagner equation (Wagner, 1973), the Antoine equation (Antoine, 1888) and the Frost-Kalkwarf equation (Frost and Kalkwarf, 1953), eqns. (7), (8) and (9), respectively:

(7)

(8)

(9)

In these equations the constants A, B, C and D are specific for each substance and were tabulated by McGarry (1983) and by Reid et al. (1988). The Wagner and Frost-Kalkwarf equations reproduce experimental data from the melting point to the critical point; the Antoine equation has a more limited range of validity.

The vapor pressures for each of the 468 compounds analyzed, calculated for 100 points in the validity range, were used as pseudo-experimental data for the a (T) calculations using the Peng-Robinson equation of state with the Melhem et al. (1989) and three-parameter a (T) forms, eqns. (5) and (6), respectively. These pseudo-experimental data were used in estimating the m, n and G constants by using a least-squares analysis on a (T).

RESULTS AND DISCUSSION

The results of the estimation procedure are given in table 1. This table presents the results for the Peng-Robinson equation of state, m and n values for the Melhem et al. (1989) form of a (T) and maximum and rms errors in the vapor pressure. The global mean value of the rms error for all of the 468 substances is 0.9% and the maximum error is 47.8%. The m, n and G values for the proposed form of a (T), eqn. (6) and the rms and maximum errors are also shown in this table. In this case, the global mean value is 0.2% and the maximum is 7.9%, a significant improvement.

A semi-qualitative way to appreciate the enhancement in the prediction of the vapor pressure using the proposed form of a (T) can be seen in figures 2 and 3 for the Peng-Robinson equation of state, where rms and maximum errors are plotted against the substances in the same alphabetical order as that in table 1. It is evident that the performance of the proposed form, eqn. (6) is a significant improvement over Melhems original form.

CONCLUSIONS

A data bank of parameters for the attractive coefficient of the Peng-Robinson equation of state was compiled. This data bank contains the parameters for the a (T) form of Melhem et al. (1989) and a three-parameter form by Almeida et al. (1991) for 468 substances. The performance of the two a (T) forms was compared by the rms and maximum errors in the prediction of the vapor pressure, using pseudo-experimental data points calculated by three well-known vapor pressure correlations. The superiority of the proposed a (T) form is evident, yielding a significant reduction in these errors. The data bank is available in ASCII format by e-mail to maznar@feq.unicamp.br.

Figure 2: Rms deviation in vapor pressure using the PR equation of state with the two a forms.

Figure 3: Maximum deviation in vapor pressure using the PR equation of state with the two a forms.

NOMENCLATURE

Latin letters:

A,B,C,D Constants in the vapor pressure expressions

a Energy parameter in the equation of state

b Covolume parameter in the equation of state

m,n Parameters in the temperature dependence of the attractive term

P Pressure

R Universal gas constant

T Absolute temperature

v Molar volume

Greek letters:

a Temperature dependence of the attractive term in the equation of state

f Fugacity coefficient

G Parameter in the temperature dependence of the attractive term

Super/subscripts:

c Critical conditions

r Reduced

sat Saturation conditions

Thumbnail

Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 ArBCl3BF3Br2ClCl4SiF2F3NKrNH3NONO2N2N2ONeO2O3SO2XeHBrHClHFHIH2H2OH2SH4N2CBrClF2CBr2F2CClF3CCl2F2CCl2O argonboron trichlorideboron trifluoridebrominechlorinesilicon tetrachloridefluorinenitrogen trifluoridekryptonammonianitric oxidenitrogen dioxidenitrogennitrous oxideneonoxygenozonesulfur dioxidexenonhydrogen bromidehydrogen chloridehydrogen fluoridehydrogen iodidehydrogenwaterhydrogen sulfidehidrazinebromochlorodifluoromethanedibromodifluoromethanechlorotrifluoromethanedichlorodifluoromethanephosgene 90.00 230.00 160.00 259.00 206.00 238.00 70.00 130.00 115.00 220.00 115.00 270.00 70.00 190.00 25.00 55.00 109.00 235.00 170.00 200.00 180.00 273.00 235.00 14.00 275.00 205.00 350.00 178.00 247.00 235.00 155.00 216.00 143.26 432.25 247.76 354.00 396.05 364.00 137.09 222.30 198.93 385.22 171.00 409.45 119.89 294.12 42.16 146.87 174.00 409.26 275.21 345.04 308.46 437.95 402.80 31.53 614.93 354.54 620.35 283.00 296.00 286.80 365.70 432.25 0.2 1.0 1.0 0.7 0.4 0.3 0.4 0.8 0.6 1.4 2.1 4.3 0.3 0.5 0.3 0.7 1.8 0.9 0.5 1.4 1.1 2.0 1.2 1.3 0.9 0.6 1.7 0.6 0.2 0.1 0.7 0.9 0.6 3.0 2.5 1.9 1.2 1.0 0.9 2.1 1.4 3.8 5.6 12.7 0.8 1.3 0.6 1.2 5.7 2.4 1.1 3.9 2.9 5.4 3.1 2.7 3.7 1.5 5.0 2.2 0.6 0.3 1.2 2.6 0.38205 0.48342 0.99164 0.51529 0.50032 0.69709 0.45245 0.60611 0.40269 0.78595 1.39379 1.89346 0.43416 0.62861 0.39721 0.41357 0.68940 0.75146 0.41777 0.63314 0.62625 1.19985 0.54409 0.11950 0.88917 0.52959 0.91295 0.62697 0.58636 0.65104 0.63164 0.66707 0.18533 1.15099 0.08051 0.47830 0.37184 0.45601 0.29408 0.03277 0.07884 -0.05272 -1.87133 -4.16582 0.27555 0.19597 -0.21542 0.27954 0.21242 0.27698 0.00719 -0.81831 -0.20734 -2.83109 -0.34566 -0.61741 -0.00155 0.31431 -0.31810 0.45722 0.58260 -0.07828 0.40106 0.30572 0.0 0.2 0.2 0.0 0.1 0.0 0.2 0.1 0.1 0.2 0.0 0.1 0.1 0.1 0.2 0.9 0.0 0.2 0.1 0.0 0.1 0.2 0.1 0.2 0.1 0.2 0.2 0.1 0.0 0.0 0.8 0.2 0.1 0.7 0.6 0.0 0.6 0.1 0.6 0.4 0.3 0.9 0.1 0.4 0.3 0.3 0.6 3.9 0.1 0.9 0.2 0.1 0.4 0.5 0.4 0.6 0.2 0.6 0.7 0.2 0.0 0.0 3.3 1.0 0.27614 0.64550 0.64257 0.32107 0.41244 0.64681 0.37960 0.41540 0.25912 0.50842 0.86918 1.16864 0.33208 0.40154 0.34340 0.37175 0.44878 0.53228 0.27306 0.41883 0.39861 0.97748 0.30824 0.05570 0.81473 0.35951 0.62901 0.56232 0.96019 0.44040 0.56310 0.54006 0.06982 0.05264 0.18552 0.10871 0.07346 0.06412 0.05905 0.09196 0.07399 0.12210 0.11269 0.00757 0.07382 0.13400 0.00415 0.04062 0.09822 0.12695 0.07160 0.02190 0.08672 -0.15636 0.07865 -0.03392 0.02707 0.10865 0.09766 0.06590 -0.06453 0.12991 0.06384 0.08154 0.93960 1.18518 0.89607 0.76332 0.97199 0.99894 0.97180 0.89372 0.87894 0.86548 0.83445 0.79389 0.95405 0.90308 0.93764 0.97811 0.77234 0.91620 0.88731 0.82045 0.85194 0.85741 0.79937 0.45350 0.96611 0.91548 0.87064 0.97471 1.24362 0.94046 0.98100 0.94853 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 CCl3FCCl4COCO2COSCS2CHClF2CHCl2FCHCl3CHF3CHNCH2Cl2CH2F2CH2OCH3BrCH3ClCH3FCH3ICH3NO2CH4CH4OCH4SCH5NCH6N2C2Br2F4C2ClF5C2Cl2F4C2Cl2F4C2Cl3F3C2Cl4C2Cl4F2C2F3NC2F4C2F6 trichlorofluoromethanecarbon tetrachloridecarbon monoxidecarbon dioxidecarbonyl sulfidecarbon disulfidechlorodifluoromethanedichlorofluoromethanechloroformtrifluoromethanehydrogen cyanidedichloromethanedifluoromethaneformaldehydemethyl bromidemethyl chloridemethyl fluoridemethyl iodidenitromethanemethanemethanolmethyl mercaptanmethylaminamethylhydrazine1,2-dibromotetrafluoroethanechloropentafluoroethane1,1-dichlorotetrafluoroethane1,2-dichlorotetrafluoroethanetrichlorotrifluoroethanetetrachloroethene1,1,2,2-tetrachlorodifluroethanetrifluoroacetonitriletetrafluoroethyleneperfluoroethane 260.00 250.00 80.00 220.00 170.00 280.00 170.00 250.00 220.00 125.00 280.00 235.00 155.00 185.00 205.00 175.00 135.00 260.00 330.00 95.00 300.00 225.00 200.00 270.00 225.00 180.00 217.00 180.00 240.00 305.00 299.00 142.00 145.00 173.00 447.64 528.58 126.25 288.99 359.86 524.40 350.83 429.02 509.58 284.11 433.86 484.50 333.96 387.60 440.80 395.46 299.25 501.60 558.60 181.00 486.97 446.50 408.50 400.00 463.41 335.54 397.67 397.95 463.31 581.48 516.59 206.00 291.08 278.92 1.0 1.2 0.4 0.2 0.5 0.6 0.5 0.7 1.1 0.8 2.3 0.7 0.7 0.5 1.9 1.3 0.2 0.2 1.5 0.3 0.1 0.7 0.9 6.5 0.9 1.0 0.8 1.2 0.7 1.1 0.8 0.1 0.7 0.6 2.6 4.0 1.0 0.4 1.7 2.4 1.5 1.7 4.6 2.5 6.3 1.4 2.2 2.2 4.0 4.8 1.0 0.8 4.5 0.8 0.2 1.7 2.5 19.7 2.7 2.7 2.4 5.4 1.2 2.8 2.6 0.3 1.9 1.8 0.67968 0.64193 0.45432 0.69359 0.51120 0.59116 0.68453 0.66805 0.67026 0.76073 1.19668 0.69619 0.78792 0.79730 0.58959 0.60528 0.67241 0.58088 0.95805 0.40151 1.21047 0.59028 0.76952 1.14810 0.72498 0.74835 0.74238 0.73567 0.73050 0.73207 0.88181 0.78818 0.68727 0.76004 0.12160 0.47626 0.24733 0.30580 0.39808 -0.09139 0.42739 0.46255 0.46648 0.27580 -2.32876 0.24048 0.14471 -0.00162 0.32263 0.31589 0.26204 0.39903 -0.65166 0.19608 -0.52721 0.40426 0.52897 -0.98711 0.38758 0.26696 0.30028 0.41199 0.42074 0.29319 -0.01837 0.37402 0.51618 0.15903 0.2 0.4 0.0 0.0 0.2 0.1 0.3 0.3 0.2 0.5 0.1 0.8 0.3 0.1 1.0 0.2 0.1 0.1 0.1 0.1 0.0 0.3 0.5 0.0 0.4 0.3 0.2 0.1 0.5 0.4 0.0 0.1 0.3 0.0 0.7 1.5 0.1 0.1 0.9 0.6 1.0 0.9 0.6 2.0 0.4 3.5 1.0 0.4 4.5 0.8 0.2 0.3 0.3 0.5 0.0 1.2 2.3 0.1 1.5 1.2 0.6 0.2 2.0 1.7 0.1 0.3 1.4 0.0 0.44111 0.49680 0.29990 0.46189 0.43526 0.50499 0.60622 0.45078 0.58912 0.67976 0.79517 0.60529 0.71076 0.74992 0.37618 0.49571 0.65355 0.52417 0.70429 0.33181 1.26437 0.47254 0.62704 0.24257 0.60139 0.56462 0.58036 0.63455 0.59596 0.54087 0.71130 0.83254 0.57072 0.56872 0.12243 0.10336 0.10040 0.16353 0.06883 0.02763 0.07328 0.14529 0.07534 0.05670 -0.00668 0.05946 0.04351 0.01807 0.11421 0.07139 0.03317 0.06322 0.05665 0.04863 -0.07694 0.08791 0.10901 0.26498 0.08713 0.10515 0.09995 0.07853 0.09749 0.10955 0.07615 0.02369 0.09812 0.10842 0.88165 0.94047 0.91971 0.94571 0.97759 0.94350 0.98587 0.91990 0.97959 0.97172 0.81927 0.96591 0.96991 0.97805 0.85173 0.94487 1.00643 0.99832 0.88360 0.96106 0.99388 0.95644 0.96010 0.08051 0.95837 0.92690 0.94262 0.96900 0.95989 0.91921 0.93806 1.04850 0.97139 0.93453 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 C2N2C2HClF2C2HClF4C2HCl3C2HCl5C2HF3O2C2H2C2H2Cl2C2H2Cl2C2H2Cl4C2H2F2C2H3ClC2H3ClF2C2H3ClOC2H3Cl3C2H3Cl3C2H3FC2H3F3C2H3NC2H3NOC2H4C2H4Br2C2H4Cl2C2H4Cl2C2H4F2C2H4OC2H4OC2H4O2C2H4O2C2H5BrC2H5ClC2H5FC2H5I cyanogen1-chloro-2,2-difluoroethanechloro-1,1,2,2-tetrafluoroethanetrichloroethylenepentachloroethanetrifluoroacetic acidacetylenecis-1,2-dichloroethylenetrans-1,2-dichloroethylene1,1,2,2-tetrachloroethane1,1-difluoroethanevinyl chloride1-chloro-1,1-difluoroethaneacetyl chloride1,1,1-trichloroethane1,1,2-trichloroethanevinyl fluoride1,1,1-trifluoroethaneacetonitrilemethylisocyanateethylene1,2-dibromoethane1,1-dichloroethane1,2-dichloroethane1,1-difluoroethaneacetaldehydeethylene oxideacetic acidmethyl fomateethyl bromideethyl chlorideethyl fluorideethyl iodide 250.00 136.00 157.00 295.00 312.00 285.00 195.00 275.00 260.00 303.00 130.00 210.00 143.00 270.00 247.00 325.00 114.00 163.00 300.00 230.00 105.00 290.00 280.00 260.00 157.00 280.00 240.00 304.00 220.00 305.00 220.00 266.00 290.00 380.00 380.57 379.90 543.40 613.70 345.00 292.88 510.15 487.35 628.14 287.75 403.75 389.12 482.60 517.75 571.90 311.50 328.99 518.23 340.00 268.42 613.70 496.85 537.70 367.36 437.95 445.55 563.07 462.84 478.61 437.38 356.53 526.30 0.6 0.8 1.2 1.5 0.2 6.5 0.3 0.4 0.2 1.9 0.5 0.4 2.4 0.9 1.1 0.7 0.7 1.8 3.0 0.2 0.6 1.3 4.9 1.0 1.0 0.3 0.3 0.5 0.3 2.5 1.0 0.0 0.3 1.3 1.4 4.0 4.9 0.5 16.1 0.8 1.4 0.6 6.0 2.0 0.9 7.1 3.0 2.8 1.2 1.2 5.1 8.4 1.0 2.2 3.5 12.1 3.0 3.1 0.8 0.8 2.1 1.0 7.0 2.4 0.1 0.5 0.73239 0.67317 0.77941 0.71118 0.84550 3.03780 0.66556 0.69430 0.61301 0.82863 0.62483 0.53233 0.73237 0.91804 0.68058 0.63434 0.56996 0.76457 1.00880 0.72841 0.48656 0.69960 0.85748 0.73062 0.73851 0.83053 0.65006 1.07739 0.71966 0.92059 0.65714 0.71253 0.55120 0.39519 0.51609 0.33632 0.32105 0.37875 -10.53683 0.17961 0.27475 0.66541 0.09035 -0.07190 0.71726 0.34674 -0.49793 0.44786 1.05550 0.65490 0.17987 -1.12210 0.90162 0.46280 0.39977 -0.71522 0.36689 0.39534 -0.00102 0.46411 -0.51512 0.55310 -1.59770 0.32195 0.16237 0.90681 0.1 1.4 0.7 0.0 0.3 0.0 0.0 0.1 0.4 0.4 0.2 0.3 1.7 0.1 0.6 0.5 1.5 0.5 0.3 0.1 0.5 0.7 1.1 0.4 0.7 0.0 0.1 0.6 0.2 0.3 0.5 0.0 0.4 0.4 6.3 2.9 0.1 1.2 0.0 0.1 0.2 1.5 1.7 0.4 1.3 7.8 0.3 2.6 2.1 6.7 2.3 0.9 0.3 2.0 2.8 3.7 1.6 2.8 0.1 0.2 2.8 0.8 0.7 2.0 0.1 1.5 0.45941 0.64366 0.69142 0.46626 0.79035 0.58366 0.50899 0.60350 0.54669 0.62992 0.66313 0.41572 0.61160 0.79598 0.53211 0.39677 0.55419 0.53797 0.55941 0.71552 0.45163 0.53844 0.22533 0.59850 0.64796 0.94781 0.66480 1.12415 0.67097 0.43618 0.49536 0.69964 0.44418 0.17794 0.05919 0.06357 0.13854 0.06020 0.15110 0.09797 0.06604 0.09435 0.08719 -0.02124 0.11979 0.07185 0.00518 0.10216 0.21034 0.06892 0.10935 0.10564 0.09673 0.05714 0.10189 0.24102 0.08827 0.07125 -0.05760 0.04036 -0.07116 0.07412 0.10744 0.09767 0.02160 0.13651 0.91261 1.00837 0.96829 0.88668 0.99783 0.00600 0.95055 0.97464 1.01501 0.90503 1.01725 0.98541 0.93328 0.93451 0.94094 0.94660 1.03307 0.88559 0.76802 1.05314 1.00780 0.92964 0.48536 0.95190 0.97052 1.02960 1.03796 0.99316 1.01003 0.71925 0.92540 1.00440 1.01605 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 C2H6C2H6OC2H6OC2H6O2C2H6SC2H6SC2H7NC2H7NC2H7NOC2H8N2C3F8C3H3NC3H4C3H4OC3H4O2C3H4O2C3H5ClC3H5Cl3C3H5NC3H6C3H6C3H6Cl2C3H6OC3H6OC3H6OC3H6OC3H6O2C3H6O2C3H6O2C3H7ClC3H7ClC3H8C3H8OC3H8O ethaneethanoldimethyletherethyleneglicolethyl mercaptandimethyl sulfideethylaminedimethylaminemonoethanolamineethylenediamineperfluoropropaneacrylonitrilemethylacetyleneacroleinacrylic acidvinyl formateallyl chloride1,2,3-trichloropropanepropionitrilepropylenecyclopropane1,2-dichloropropaneacetonepropionaldehydepropylene oxidevinylmethyletherethyl formatemethyl acetatepropionic acidpropyl chlorideisopropyl chloridepropane1-propanol2-propanol 140.00 295.00 195.00 364.00 275.00 222.00 215.00 240.00 380.00 285.00 194.00 255.00 195.00 235.00 315.00 240.00 290.00 315.00 310.00 140.00 185.00 320.00 280.00 235.00 250.00 190.00 280.00 275.00 345.00 250.00 225.00 145.00 260.00 250.00 290.15 488.22 380.00 494.00 474.05 477.85 433.53 415.81 583.30 563.35 237.00 385.00 382.28 360.00 450.00 350.00 488.30 470.00 536.18 346.61 377.91 548.15 482.69 470.25 458.09 315.00 482.98 481.46 581.40 477.85 340.00 351.33 509.94 482.88 0.3 0.7 0.9 4.7 0.6 0.9 0.7 1.6 1.8 3.0 0.0 2.0 0.9 2.5 2.4 2.4 0.9 0.3 0.4 0.9 3.2 0.0 0.4 0.9 0.3 8.3 0.4 1.4 0.5 1.2 0.4 0.9 2.7 2.9 0.8 2.8 2.4 13.0 1.5 3.0 2.4 4.3 5.9 12.1 0.1 5.8 1.7 7.4 7.2 7.4 1.7 1.1 1.6 4.0 8.4 0.1 1.3 4.3 1.4 24.2 1.0 3.8 1.5 2.0 1.3 4.1 10.8 11.1 0.51840 1.24159 0.65672 2.23667 0.64877 0.64086 0.73314 0.77314 1.65969 1.08872 0.83880 0.90831 0.67153 0.91364 1.19872 1.17737 0.46498 0.79236 0.85571 0.57331 0.61079 0.70905 0.83121 0.85560 0.74271 1.03298 0.74307 0.85512 1.17226 0.70016 0.70055 0.59293 1.15227 1.19980 0.32864 0.13252 0.35486 -4.84673 0.36427 0.46099 0.83313 0.59109 -1.95380 -0.31694 0.32964 -0.25921 0.47436 -0.44781 -0.59520 -0.38546 1.43763 0.61114 0.00966 0.45107 0.04297 0.48319 0.11681 0.01688 0.39432 -2.20091 0.65042 0.15802 -0.35947 0.38758 0.48499 0.39899 0.77987 0.81620 0.2 0.3 0.3 0.0 0.1 0.3 0.4 0.3 0.3 0.5 0.0 0.1 1.1 0.1 0.1 0.0 0.7 0.1 0.3 0.3 0.7 0.1 0.0 0.4 0.1 0.2 0.2 0.2 0.1 0.7 0.0 0.2 0.9 0.9 0.6 1.0 1.4 0.1 0.5 1.3 1.5 1.3 0.8 1.9 0.0 0.2 4.7 0.3 0.2 0.1 2.9 0.2 1.1 1.4 3.3 0.1 0.1 2.0 0.4 0.5 0.6 1.0 0.2 2.8 0.1 0.7 3.2 3.2 0.47142 1.36653 0.50427 1.14819 0.48217 0.53611 0.60521 0.40264 1.35759 0.82025 0.80311 0.52148 0.53983 0.47719 0.61435 0.64563 0.10004 0.74025 0.81904 0.51371 0.28091 0.66893 0.72902 0.78333 0.67750 0.25664 0.59442 0.57330 1.08106 0.48973 0.63277 0.53138 1.38534 1.45619 0.05114 -0.04523 0.09808 0.00815 0.11186 0.08561 0.13419 0.22937 -0.02742 0.07901 0.04779 0.11700 0.10090 0.11459 0.17289 0.17018 0.31314 0.08127 0.01757 0.06476 0.14067 0.06590 0.05795 0.03067 0.06727 0.08018 0.13142 0.14398 0.00726 0.12693 0.07272 0.06071 -0.01368 -0.02055 0.99543 1.02803 0.93677 0.63286 0.94143 0.96686 0.98843 0.84054 0.90711 0.88882 1.00298 0.71966 0.95965 0.64809 0.67561 0.71687 0.73168 1.00951 0.98851 0.98727 0.70429 1.01393 0.96962 0.97110 0.99623 0.07731 0.97792 0.88928 0.96563 0.90761 0.98729 0.98361 1.08591 1.08752 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 C3H8OC3H8O2C3H8O2C3H8O3C3H8SC3H9NC3H9NC3H9NC4F8C4F10C4H4C4H4OC4H4SC4H5NC4H6C4H6C4H6C4H6C4H6O2C4H6O3C4H7NC4H7O2C4H8C4H8C4H8C4H8C4H8C4H8OC4H8OC4H8OC4H8OC4H8OC4H8O2C4H8O2 methylethylether1,2-propanediol1,3-propanediolglycerolmethylethyl sulfide1-propylamine2-propylaminetrimethylamineperfluorocyclobutaneperfluorobutanevinylacetylenefurantiopheneallyl cyanide1-butyne2-butyne1,2-butadiene1,3-butadienevinyl acetateacetic anhydridebutyronitrilemethyl acrylatebuteneisobutenecis-2-butenetrans-2-butenecyclobutanemethylethylketonebutiraldehydeisobutiraldehydetetrahydrofuranvinylethyletherethyl acetatebutiric acid 224.00 357.00 332.00 440.00 300.00 235.00 280.00 200.00 241.00 233.00 200.00 238.00 315.00 400.00 233.00 240.00 245.00 200.00 295.00 363.00 320.00 260.00 170.00 170.00 205.00 205.00 215.00 255.00 305.00 290.00 270.00 256.00 300.00 365.00 456.57 483.00 687.80 600.00 506.35 472.15 452.20 411.63 274.00 272.00 305.00 363.00 550.15 430.00 440.51 320.00 305.00 403.75 498.75 540.55 553.09 390.00 398.59 397.00 413.82 407.17 436.90 509.94 497.80 487.35 370.00 451.25 497.13 596.60 1.8 3.4 2.8 16.2 0.3 0.7 1.3 0.6 0.1 0.0 1.1 0.2 0.7 0.1 1.0 0.6 0.2 1.0 0.6 9.9 1.8 1.0 0.9 0.6 0.6 1.0 1.5 0.8 0.3 0.6 0.2 0.5 0.5 1.7 4.2 9.5 9.4 47.8 0.6 2.5 3.8 2.0 0.1 0.1 2.6 0.7 2.0 0.2 1.7 1.4 0.5 3.0 1.3 30.7 5.2 3.1 3.5 1.7 2.0 3.1 4.5 2.3 0.4 2.2 0.5 1.3 1.1 5.1 0.66888 2.16412 1.43080 3.12021 0.63249 0.74137 0.80895 0.65530 0.86894 0.91071 0.44495 0.64886 0.65122 1.08194 0.34796 0.51183 0.78087 0.66393 0.87041 2.33752 0.98191 0.86106 0.63866 0.65719 0.65707 0.70825 0.67456 0.84519 0.91249 0.86691 0.69378 0.75942 0.87739 1.39191 0.92059 -4.34404 -0.98850 -10.38318 0.81097 0.81544 0.10068 0.44598 0.45354 0.24096 1.39832 0.62453 0.41705 -1.43206 1.70888 1.08791 -0.08607 0.29461 0.21772 -9.32054 -0.46379 0.33420 0.47257 0.38849 0.45055 0.15690 0.07911 0.22013 -0.11720 -0.06308 0.44472 0.33367 0.38807 -0.99936 1.1 0.0 0.2 0.2 0.3 0.4 0.1 0.2 0.0 0.0 0.2 0.0 0.2 0.0 1.2 0.1 0.0 0.3 0.2 1.5 0.1 0.0 0.3 0.5 0.2 0.2 0.3 0.3 0.2 0.1 0.0 0.2 0.1 0.1 4.8 0.1 0.7 0.6 1.2 1.4 0.2 0.7 0.0 0.0 0.7 0.1 0.7 0.0 4.8 0.2 0.0 1.1 0.9 4.5 0.6 0.1 1.4 1.9 0.6 1.0 1.4 1.3 0.8 0.6 0.0 0.8 0.6 0.3 0.39951 1.31690 1.23417 0.62353 0.47362 0.61001 0.44993 0.57013 0.67876 0.97310 0.85940 0.60353 0.45500 0.42864 0.07554 0.92504 0.60483 0.52507 0.69463 1.04573 0.66934 0.64836 0.56640 0.60269 0.56502 0.56327 0.49065 0.72760 1.00306 0.75140 0.62854 0.61479 0.71686 1.08717 0.19924 -0.05161 -0.02121 0.38149 0.15281 0.13393 0.18742 0.07790 0.12759 -0.00095 0.01990 0.08046 0.12987 0.19463 0.28482 -0.02020 0.06004 0.08488 0.10290 -0.08927 0.10010 0.11212 0.07247 0.05790 0.08162 0.07444 0.08164 0.06914 -0.05422 0.04777 0.06892 0.09751 0.11341 0.05180 0.88298 0.72056 0.91655 0.22358 0.98226 0.98576 0.84567 0.98251 0.94241 1.03480 1.40992 1.01850 0.92520 0.62147 0.86814 1.32837 0.88968 0.93867 0.94916 0.63841 0.86579 0.89549 0.98438 0.99119 0.97990 0.93156 0.89131 0.96060 1.01820 0.95854 0.98903 0.95854 0.96614 0.90463 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 C4H8O2C4H8O2C4H8O2C4H8O2C4H9ClC4H9ClC4H9ClC4H9NC4H9OC4H10C4H10C4H10OC4H10OC4H10OC4H10OC4H10OC4H10OC4H10OC4H10O2C4H10O4C4H10SC4H11NC4H11NC4H11NC5F12C5H4O2C5H5NC5H8C5H8C5H8C5H8C5H8C5H8C5H8O isobutiric acid1,4-dioxanemethyl propionatepropyl formate1-chlorobutane2-chlorobutanetertbutyl chloridepyrrolidinemorpholinebutaneisobutanediethylether1-butanol2-butanolisobutanoltertbutanolmethylpropylethermethylisopropylether1,2-dimetoxyethanediethyleneglicoldiethyl sulfidebutylamineisobutylaminediethylamineperfluoropentanefurfuralpyridine2-methyl-1,3-butadiene3-methyl-1,2-butadiene1,2-pentadienetrans-1,3-pentadiene1,4-pentadiene1-pentynecyclopentanone 320.00 275.00 295.00 300.00 260.00 250.00 235.00 320.00 300.00 170.00 165.00 260.00 275.00 265.00 293.00 293.00 258.00 252.00 262.00 402.00 320.00 255.00 248.00 250.00 282.00 328.00 350.00 260.00 275.00 250.00 250.00 240.00 230.00 273.00 578.55 410.00 504.07 511.10 514.90 375.00 360.00 540.17 440.00 403.92 387.73 443.40 534.90 509.21 388.00 376.00 452.49 441.27 393.00 560.00 390.00 505.30 488.58 471.67 338.00 434.00 589.00 459.80 445.55 340.00 340.00 320.00 335.00 602.87 2.4 0.6 1.6 0.6 0.5 0.8 0.1 1.3 1.4 1.0 0.8 0.5 2.6 2.3 0.2 0.3 1.0 0.3 1.3 10.8 0.1 1.8 2.6 0.3 0.0 2.0 0.4 0.3 0.5 0.4 0.3 0.6 0.8 0.8 7.4 2.2 4.8 1.0 2.2 2.4 0.2 3.9 4.2 4.5 2.6 1.3 10.6 9.3 0.5 0.8 2.9 0.9 4.0 31.6 0.3 5.7 8.5 0.6 0.1 5.8 1.0 0.7 0.9 1.0 0.7 1.5 1.8 3.5 1.25713 0.75497 0.89190 0.77655 0.66292 0.81075 0.63055 0.78601 0.90744 0.65304 0.63774 0.77511 1.07313 1.02449 1.06755 1.07940 0.78080 0.74633 0.91785 2.46952 0.79599 0.81479 0.87587 0.77132 0.99952 0.90009 0.71275 0.55336 0.56266 0.55619 0.59323 0.44326 0.55891 0.74496 -0.32085 0.56089 0.11164 0.69868 0.76438 0.17911 0.67312 0.18757 0.16265 0.44155 0.40177 0.36355 1.30639 1.67843 1.53169 1.69396 0.18409 0.42409 -0.05388 -6.38456 0.27554 0.51784 0.26549 0.68075 0.20643 0.33157 0.43733 0.95175 1.00820 1.02957 0.83242 1.34465 1.16694 0.42451 0.4 0.0 0.1 0.3 0.1 0.0 0.0 0.1 0.0 0.2 0.5 0.1 1.3 1.2 0.1 0.1 0.1 0.1 0.1 0.3 0.0 0.4 0.4 0.4 0.0 0.0 0.1 0.4 0.3 0.0 0.0 0.0 0.1 0.2 1.7 0.1 0.5 1.4 0.3 0.1 0.2 0.2 0.1 0.7 2.1 0.4 5.0 4.6 0.4 0.3 0.6 0.2 0.2 0.7 0.0 1.9 1.8 1.6 0.0 0.0 0.4 1.8 1.1 0.1 0.1 0.2 0.4 0.6 0.90575 0.62175 0.55529 0.56858 0.56176 0.63176 0.65684 0.48149 0.58614 0.58249 0.56620 0.63505 1.24423 1.16606 1.07264 1.28889 0.56197 0.65900 0.62491 0.62605 0.63747 0.56937 0.56034 0.68660 0.94679 0.25548 0.56994 0.41380 0.30349 0.81229 0.76063 0.90992 0.87930 0.66474 0.12446 0.10336 0.16848 0.16414 0.11728 0.08308 0.06001 0.16222 0.13480 0.06849 0.06509 0.09997 0.06409 0.11341 0.15655 0.09052 0.11720 0.08093 0.10450 0.33979 0.09218 0.15170 0.15703 0.10343 0.04609 0.27473 0.10909 0.15598 0.22243 0.02073 0.02815 -0.01169 0.01792 0.07204 0.88656 0.94735 0.86753 0.95529 0.99955 0.89981 1.06960 0.87062 0.80758 0.98301 0.97948 0.96601 1.09856 1.11217 1.07521 1.13096 0.91375 0.99014 0.82705 0.34915 0.93391 0.90617 0.85777 1.00427 0.99545 0.30659 0.96710 1.00111 0.92886 1.23701 1.16636 1.39204 1.28230 0.98246 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 C5H8O2C5H10C5H10C5H10C5H10C5H10C5H10C5H10C5H10OC5H10OC5H10OC5H10OC5H10OC5H10O2C5H10O2C5H10O2C5H10O2C5H11NC5H12C5H12C5H12C5H12OC5H12OC5H12OC5H12OC5H12OC5H12OC6ClF5C6Cl3F3C6F6C6F12C6F14C6F14C6F14 ethyl acrylatecyclopentane1-pentene2-methyl-1-butene2-methyl-2-butene3-methyl-1-butenecis-2-pentenetrans-2-pentenevaleraldehydediethylketonemethylpropylketonemethylisopropylketoneisobutyl formateethyl propionatepropyl acetatemethyl butyratemethyl isobutyratepiperidinepentaneisopentane2,2-dimethylpropane1-pentanolethylpropylether2-methyl-1-butanol2-methyl-2-butanolbutylmethylethertertbutylmethyletherchloropentafluorobenzenetrichlorotrifluorbenzenehexafluorobenzeneperfluorocyclohexaneperfluorohexaneperfluoro-2-methylpentaneperfluoro-3-methylpentane 274.00 290.00 190.00 275.00 280.00 275.00 275.00 275.00 277.00 330.00 330.00 271.00 270.00 310.00 315.00 275.00 270.00 320.00 200.00 220.00 260.00 320.00 295.00 308.00 298.00 285.00 287.00 309.00 365.00 280.00 280.00 305.00 259.00 255.00 409.00 486.02 441.54 441.75 446.50 427.50 452.20 451.25 412.00 532.95 535.80 406.00 526.30 518.70 521.93 526.30 513.76 564.30 446.21 437.41 412.08 558.74 475.57 542.45 517.75 487.16 471.58 542.26 650.65 490.87 400.00 429.11 346.00 333.00 1.5 0.2 0.6 0.1 0.8 0.4 0.0 0.2 1.1 0.5 0.9 5.1 1.5 1.5 0.6 0.7 0.7 1.3 0.7 0.7 0.4 1.2 0.6 1.7 1.4 0.9 1.0 0.8 0.8 0.8 3.4 0.8 0.2 0.1 4.4 0.4 2.3 0.2 2.2 1.0 0.1 0.5 3.4 1.4 2.4 15.7 5.0 4.1 1.6 2.5 2.2 4.0 1.8 2.2 1.2 2.1 1.4 2.9 2.6 2.5 1.8 2.4 2.5 2.7 9.7 2.1 0.5 0.4 0.96911 0.63667 0.70375 0.69101 0.83622 0.73644 0.70213 0.71308 0.96010 0.87884 0.89713 0.86522 0.88574 0.94993 0.91822 0.90008 0.86827 0.74951 0.73625 0.70466 0.65642 1.06574 0.83195 1.05220 0.91610 0.84436 0.75961 0.95708 0.99805 0.95113 0.89076 1.11960 1.02639 1.03704 -0.11686 0.53055 0.41654 0.56196 -0.17718 0.02331 0.49818 0.41780 0.00823 0.20014 -0.02136 0.16958 0.29214 0.09465 0.34931 0.42780 0.48471 0.31908 0.35100 0.34360 0.36581 1.37306 0.24446 1.59811 1.89186 0.13673 0.33397 0.08671 0.00832 0.15550 2.15571 -0.49980 0.30433 0.29362 0.1 0.1 0.3 0.1 0.0 0.0 0.0 0.1 0.0 0.1 0.1 0.0 0.2 0.3 0.1 0.2 0.2 0.1 0.5 0.2 0.0 1.2 0.2 1.5 1.4 0.1 0.4 0.1 0.1 0.0 0.1 0.0 0.0 0.0 0.2 0.1 1.2 0.3 0.1 0.1 0.1 0.4 0.1 0.3 0.3 0.2 1.0 1.1 0.4 0.7 0.8 0.4 2.0 0.8 0.1 4.8 0.6 6.4 5.8 0.5 1.8 0.3 0.4 0.1 0.4 0.1 0.1 0.1 0.63940 0.62875 0.65205 0.60692 0.62486 0.59134 0.65061 0.60788 0.69961 0.70655 0.66031 0.12440 0.67926 0.58616 0.73585 0.77245 0.74123 0.47861 0.66228 0.59518 0.47804 0.70898 0.61901 0.60177 0.45556 0.63920 0.44103 0.80270 0.84634 0.78841 0.01162 0.73072 1.14272 0.95504 0.11441 0.05594 0.05981 0.09491 0.08755 0.07508 0.07291 0.09046 0.10040 0.10267 0.11294 0.32916 0.11425 0.18274 0.12007 0.09567 0.10133 0.15408 0.06209 0.07842 0.12295 0.29589 0.12706 0.35971 0.39508 0.10817 0.18636 0.07789 0.06807 0.08848 0.69206 0.17378 -0.01719 0.06362 0.81373 1.03231 0.99564 1.00314 0.91683 0.94883 1.01106 0.98449 0.86750 0.95425 0.91859 -0.03331 0.92603 0.86773 0.95810 0.97249 0.97508 0.88458 0.98054 0.96520 0.94552 0.94464 0.93683 0.91012 0.90503 0.92877 0.87018 0.95331 0.95179 0.95324 -0.56583 0.89397 1.04804 0.98504 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 C6F14C6HF5C6HF5OC6H2F4C6H2F4C6H2F4C6H4Cl2C6H4Cl2C6H4Cl2C6H5BrC6H5ClC6H5FC6H5IC6H6C6H6OC6H7NC6H7NC6H7NC6H10C6H10C6H11NC6H12C6H12C6H12C6H12C6H12C6H12C6H12C6H12C6H12C6H12C6H12C6H12C6H12 perfluoro-2,3-dimethylbutanepentafluorobenzenepentafluorophenol1,2,4,5-tetrafluorobenzene1,2,3,4-tetrafluorobenzene1,2,3,5-tetrafluorobenzene1,2-dichlorobenzene1,3-dichlorobenzene1,4-dichlorobenzenebromobenzenechlorobenzenefluorobenzeneiodobenzenebenzenephenolaniline2-methylpiridine4-methylpiridine1,5-hexadienecyclohexenecapronitrilecyclohexanemethylcyclopentane1-hexenecis-2-hexenetrans-2-hexenecis-3-hexenetrans-3-hexene2-methyl-2-pentenecis-3-methyl-2-pentenetrans-3-methyl-2-pentenecis-4-methyl-2-pentenetrans-4-methyl-2-pentene2,3-dimethyl-1-butene 262.00 325.00 380.00 295.00 305.00 290.00 405.00 365.00 370.00 330.00 335.00 300.00 380.00 300.00 380.00 380.00 352.00 350.00 275.00 300.00 363.00 300.00 290.00 290.00 245.00 280.00 245.04 245.00 245.00 248.00 250.00 238.00 240.00 235.00 333.00 504.42 578.55 516.18 523.26 508.53 662.43 649.80 650.75 636.50 600.78 532.10 684.95 534.09 659.49 664.05 442.00 613.70 481.65 360.00 438.00 525.82 506.06 478.80 370.00 490.20 491.15 365.00 370.00 364.00 366.00 352.00 354.00 360.00 0.6 0.4 0.8 0.7 0.6 0.7 0.3 0.4 0.9 1.3 1.1 0.9 0.9 0.5 1.8 0.4 0.1 0.2 1.7 0.1 0.5 0.5 0.6 1.0 0.6 1.0 0.9 0.7 0.5 0.3 0.3 0.6 0.4 0.2 1.5 1.2 2.4 2.1 1.8 2.0 0.5 0.7 1.6 4.1 3.0 2.5 2.4 1.6 5.6 1.4 0.4 0.4 5.9 0.1 1.3 1.3 1.5 2.6 1.4 2.4 2.7 1.7 1.1 0.6 0.6 1.9 1.4 0.4 0.89928 0.91853 1.11845 0.88597 0.87315 0.87363 0.73999 0.71078 0.66007 0.74883 0.74954 0.74681 0.74044 0.66638 1.01958 0.92260 0.80671 0.75938 0.79505 0.66508 1.21262 0.66525 0.70902 0.80812 0.71509 0.73652 0.65130 0.62479 0.66437 0.68524 0.69344 0.80302 0.80258 0.67063 0.80275 0.11400 -0.28827 0.23232 0.22196 0.23123 0.56853 0.70555 0.94912 0.25777 0.21030 0.24487 0.32717 0.47711 -0.00331 0.19161 0.32324 0.54787 -0.20850 0.50726 -1.07999 0.47922 0.34687 0.07956 0.60376 0.47059 0.91064 1.00008 0.86320 0.72367 0.76703 0.29601 0.33713 0.66957 0.1 0.0 0.0 0.1 0.1 0.1 0.2 0.5 0.7 0.2 0.2 0.2 0.3 0.1 0.2 0.1 0.0 0.2 0.3 0.0 0.0 0.2 0.1 0.1 0.1 0.4 0.2 0.1 0.1 0.1 0.1 0.0 0.0 0.1 0.2 0.1 0.1 0.5 0.4 0.4 0.8 1.8 2.8 1.0 1.1 0.9 1.0 0.5 0.7 0.2 0.0 0.6 1.0 0.0 0.0 0.6 0.6 0.6 0.4 1.5 0.6 0.5 0.4 0.3 0.3 0.1 0.1 0.3 1.44048 0.75301 0.85801 0.72112 0.71415 0.72141 0.60367 0.58714 0.38199 0.54950 0.52168 0.53710 0.54255 0.52303 0.67600 0.84149 0.67558 0.67370 0.52314 0.60605 0.71304 0.51860 0.55303 0.54595 0.88847 0.47296 0.73220 0.87234 0.83060 0.78333 0.80270 0.65561 0.69744 0.73077 -0.12541 0.09390 0.10713 0.09709 0.09459 0.09114 0.12000 0.12430 0.21856 0.10878 0.12213 0.11806 0.11954 0.11059 0.15807 0.05527 0.08585 0.09237 0.10459 0.07350 0.10374 0.11301 0.10453 0.13355 0.00275 0.16587 0.06092 0.02081 0.03231 0.04077 0.04144 0.08369 0.07246 0.04801 1.18935 0.95802 0.92760 0.95249 0.95514 0.95669 0.98178 0.99048 0.90937 0.91267 0.90207 0.91639 0.92572 0.96187 0.87817 0.98312 0.95430 0.99852 0.86191 0.99850 0.74179 0.96150 0.95084 0.89729 1.12938 0.89851 1.10001 1.21053 1.15304 1.10710 1.11444 0.92976 0.96031 1.08447 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 C6H12C6H12C6H12OC6H12OC6H12OC6H12O2C6H12O2C6H12O2C6H12O2C6H12O2C6H14C6H14C6H14C6H14C6H14C6H14C6H14OC6H14OC6H14OC6H14OC6H15NC6H15NC6H15NC7F14C7F16C7H3F5C7H6OC7H6O2C7H8C7H8OC7H8OC7H8OC7H8OC7H8O 3,3-dimethyl-1-butene2,3-dimethyl-2-butenecyclohexanolethylpropylketonemethylisobutylketonebutyl acetateisobutyl acetateethyl butyrateethyl isobutyratepropyl propionatehexaneisohexane2-methylpentane3-methylpentane2,2-dimethylbutane2,3-dimethylbutane1-hexanolethylbutyletherdipropyletherdiisopropyletherdipropylaminediisopropylaminetriethylamineperfluoromethylcyclohexaneperfluoroheptanepentafluorotoluenebenzaldehydebenzoic acidtoluenemethylpheniletherbenzyl alcoholo-cresolm-cresolp-cresol 265.00 305.00 370.00 347.00 295.00 335.00 290.00 290.00 280.00 290.00 220.00 240.00 290.00 235.00 225.00 235.00 308.00 315.00 288.00 300.00 275.00 257.00 325.00 310.00 275.00 315.00 315.00 405.00 310.00 357.00 400.00 395.00 425.00 405.00 465.50 497.80 593.75 408.00 542.45 550.05 535.80 540.55 527.25 542.45 482.50 473.57 472.62 479.18 464.93 475.28 430.00 504.45 504.07 475.00 528.01 496.94 508.25 462.27 451.06 538.19 660.25 560.00 562.13 613.32 643.15 662.72 670.51 669.37 0.5 0.4 1.4 0.1 2.2 1.0 1.1 0.8 1.1 0.8 1.1 0.5 0.8 0.5 0.8 0.8 0.6 1.0 1.4 0.5 2.0 0.8 5.9 2.8 1.2 0.6 1.6 0.2 0.6 0.9 1.1 1.8 1.1 1.9 0.9 0.7 2.9 0.2 7.1 2.2 3.7 2.7 3.8 2.8 3.8 1.5 1.9 1.7 2.0 2.2 1.5 3.2 4.5 1.5 6.1 1.9 18.2 7.7 2.9 1.9 5.1 0.5 1.8 2.5 3.9 5.4 2.5 5.8 0.51238 0.72001 0.99841 0.91570 0.94892 0.97361 0.96605 0.96629 0.95907 0.96932 0.79520 0.76404 0.78890 0.76253 0.70984 0.72990 1.20886 1.00136 0.94313 0.87178 0.95582 0.87063 1.09049 1.25953 1.16231 0.97795 0.82976 1.14210 0.75560 0.88339 1.50760 1.02129 0.99424 1.13272 1.10122 0.66059 1.33398 0.28272 -0.01493 0.15658 0.19880 0.27704 0.23736 0.27112 0.40206 0.39415 0.17645 0.36466 0.34708 0.35415 0.62628 -0.44852 -0.13612 0.13601 -0.01103 0.39705 -2.18321 -2.04205 -0.01420 0.06309 0.29183 1.02048 0.32126 0.16876 -1.84284 -0.09767 0.38463 -0.34080 0.5 0.2 0.6 0.0 0.1 0.3 0.1 0.1 0.1 0.1 0.4 0.2 0.1 0.2 0.4 0.3 0.3 0.1 0.0 0.0 0.4 0.4 1.3 0.3 0.3 0.1 0.5 0.2 0.1 0.1 0.3 0.1 0.3 0.1 2.1 0.9 2.3 0.0 0.6 1.1 0.4 0.4 0.4 0.3 1.5 0.9 0.6 0.9 1.8 1.3 1.0 0.4 0.2 0.0 1.6 1.8 4.0 0.7 1.3 0.2 1.9 0.6 0.5 0.5 1.3 0.5 1.2 0.3 0.32348 0.54437 0.46579 0.77246 0.63006 0.70303 0.78812 0.83334 0.79027 0.83708 0.68783 0.67081 0.55292 0.68148 0.59868 0.61611 1.42563 0.77734 0.69900 0.70645 0.69168 0.72787 0.24354 0.60523 0.85562 0.83558 0.65447 1.14872 0.62210 0.67855 1.44133 0.63811 0.60559 0.73730 0.19299 0.14784 0.39045 0.08804 0.13853 0.14500 0.09626 0.08408 0.09499 0.08303 0.08006 0.07709 0.13115 0.06838 0.07806 0.08058 -0.01298 0.06752 0.09780 0.09452 0.11008 0.09845 0.27613 0.17525 0.14614 0.07159 0.09713 0.10243 0.09000 0.11065 -0.14429 0.17338 0.23120 0.15840 0.97939 0.96945 0.86208 0.95453 0.86784 0.92010 0.94605 0.96683 0.94966 0.96673 0.96790 0.98013 0.91572 0.98275 0.96186 0.96359 1.09068 0.91667 0.90533 0.95486 0.89108 0.96217 0.44312 0.74783 0.91776 0.95938 0.92935 1.04622 0.96073 0.93385 0.94232 0.86162 0.89014 0.86751 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 C7H9NC7H9NC7H9NC7H9NC7H14C7H14C7H14C7H14C7H14C7H14C7H14C7H14C7H14O2C7H14O2C7H14O2C7H16C7H16C7H16C7H16C7H16C7H16C7H16C7H16C7H16C7H16OC8H4O3C8H8C8H8OC8H8O2C8H10C8H10C8H10C8H10C8H10O N-methylanilineo-toluidinem-toluidinep-toluidinecycloheptane1,1-dimethylcyclopentanecis-1,2-dimethylcyclopentanetrans-1,2-dimethylcyclopentaneethylcyclopentanemethylcyclohexane1-heptene2,3,3-trimethyl-1-butenepropyl butyratepropyl isobutyrateisobutyl propionateheptane2-methylhexane3-methylhexane2,2-dimethylpentane2,3-dimethylpentane2,4-dimethylpentane3,3-dimethylpentane3,ethylpentane2,2,3-trimethylbutane1-heptanolphtalyc anhydridestyrenemethylphenilketonemethyl benzoateo-xylenem-xylenep-xyleneethylbenzeneethylphenilether 320.00 395.00 395.00 350.00 405.00 290.00 300.00 300.00 305.00 300.00 295.00 253.00 300.00 300.00 300.00 240.00 295.00 295.00 290.00 295.00 290.00 290.00 265.00 250.00 359.00 409.00 305.00 298.00 350.00 340.00 335.00 335.00 330.00 371.00 480.00 659.30 673.55 500.00 559.55 519.65 536.56 525.54 541.02 543.59 510.34 375.00 560.50 551.95 553.85 513.10 503.78 508.44 494.38 510.43 493.72 509.48 513.61 504.61 601.35 615.00 614.65 678.30 516.00 598.74 586.12 585.34 586.26 614.65 2.9 1.5 1.5 1.0 8.7 1.0 1.2 0.4 1.1 0.4 1.5 0.6 0.9 1.6 1.2 1.0 0.8 0.8 0.5 0.8 0.9 0.6 0.9 0.5 4.3 6.5 0.6 0.4 1.1 0.6 0.5 0.7 0.6 1.3 9.1 4.4 4.3 2.4 22.4 3.2 3.4 1.6 2.9 1.2 3.6 1.2 3.3 5.6 4.3 4.0 2.3 2.3 1.5 2.2 2.4 1.7 2.7 1.2 10.7 18.9 1.1 1.4 3.4 1.8 1.6 2.0 1.7 3.6 1.07009 1.02905 0.96446 0.95094 1.64358 0.79002 0.78137 0.76822 0.77634 0.70688 0.87411 0.60197 1.04197 1.03482 1.03741 0.86125 0.85869 0.84926 0.79131 0.81004 0.82068 0.76816 0.81569 0.72728 0.87585 1.44495 0.66587 0.87763 0.99263 0.82784 0.84801 0.84838 0.80751 0.99598 -0.25211 -0.11581 0.17862 0.85659 -9.44199 0.06330 0.14695 0.23712 0.22926 0.42174 0.08104 0.98924 0.12198 -0.07399 0.03561 0.40570 0.19016 0.19582 0.29063 0.22499 0.21292 0.25787 0.35813 0.40142 2.90174 -2.47065 0.89478 0.36695 0.11228 0.23297 0.21566 0.16181 0.32393 -0.04479 0.0 0.1 0.2 0.2 1.8 0.0 0.2 0.0 0.3 0.1 0.3 0.1 0.0 0.0 0.0 0.2 0.2 0.1 0.1 0.2 0.2 0.1 0.2 0.4 2.6 0.2 1.0 0.4 0.0 0.1 0.1 0.1 0.2 0.1 0.1 0.4 0.7 0.7 4.7 0.2 0.7 0.1 1.1 0.4 1.5 0.3 0.1 0.2 0.2 0.9 0.7 0.6 0.4 0.7 0.8 0.5 0.9 1.5 5.8 0.6 4.0 1.5 0.1 0.4 0.4 0.3 0.6 0.6 0.58305 0.70343 0.64211 1.32030 0.25082 0.60360 0.55274 0.66272 0.54204 0.60261 0.56281 0.80299 0.90550 0.80777 0.86894 0.75431 0.64945 0.65153 0.63796 0.61482 0.58970 0.61533 0.67342 0.63554 -15.32902 0.48305 0.55947 0.83394 0.72010 0.68858 0.71601 0.69828 0.66249 0.69262 0.14604 0.14399 0.16783 -0.05051 0.17726 0.08901 0.11649 0.07068 0.12776 0.08716 0.15185 0.03461 0.07010 0.09131 0.07607 0.08112 0.11528 0.10975 0.09905 0.11118 0.12809 0.09398 0.09433 0.07654 0.82974 0.16194 0.13177 0.05234 0.11652 0.08524 0.08056 0.08360 0.09632 0.14090 0.66852 0.88911 0.89164 1.15334 0.26552 0.92238 0.90321 0.97158 0.90545 0.97949 0.87403 1.19483 0.96134 0.91932 0.94665 0.97264 0.93136 0.93496 0.95677 0.93356 0.91843 0.95082 0.95704 0.97894 6.08209 0.39535 1.00486 0.99842 0.87313 0.95929 0.96289 0.95263 0.96009 0.89851 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 C8H11NC8H16C8H16C8H16C8H16C8H16C8H16C8H16C8H16C8H16C8H16C8H16C8H16C8H16C8H16C8H16C8H16C8H16C8H16O2C8H16O2C8H18C8H18C8H18C8H18C8H18C8H18C8H18C8H18C8H18C8H18C8H18C8H18C8H18C8H18 N,N-dimethylaniline1,1-dimethylcyclohexanecis-1,2-dimethylcyclohexanecis-1,3-dimethylcyclohexanetrans-1,3-dimethylcyclohexanecis-1,4-dimethylcyclohexanetrans-1,4-dimethylcyclohexaneethylcyclohexane1,1,2-trimethylcyclopentane1,1,3-trimethylcyclopentane1,2,4-trimethylcyclopentane-c,c,t1,2,4-trimethylcyclopentane-c,t,c1-methyl-1-ethylcyclopentanepropylcyclopentaneisopropylcyclopentanecyclooctane1-octene2-octeneisobutyl butyrateisobutyl isobutyrateoctane2-methylheptane3-methylheptane4-methylheptane2,2-dimethylhexane2,3-dimethylhexane2,4-dimethylhexane2,5-dimethylhexane3,3-dimethylhexane3,4-dimethylhexane3-ethylhexane2,2,3-trimethylpentane2,2,4-trimethylpentane2,3,3-trimethylpentane 345.00 315.00 325.00 284.00 320.00 320.00 320.00 293.00 310.00 305.00 283.00 282.00 320.00 325.00 320.00 367.00 320.00 289.00 310.00 310.00 260.00 315.00 320.00 250.00 245.00 250.00 245.00 245.00 245.00 250.00 250.00 245.00 265.00 245.00 480.00 561.45 575.70 420.00 568.10 568.10 558.32 433.00 550.52 541.02 418.00 417.00 562.40 572.85 570.95 470.00 538.37 425.00 572.85 564.30 540.37 531.62 535.42 533.62 522.40 535.32 525.82 522.60 533.90 540.45 537.23 535.32 516.76 544.92 0.1 0.2 0.4 0.1 3.7 3.5 1.1 0.3 0.2 0.5 0.5 0.4 0.3 1.3 0.4 0.1 1.7 0.6 0.8 0.7 1.2 0.8 0.5 1.2 1.2 1.1 1.0 1.2 1.0 1.2 1.2 0.9 0.5 0.8 0.3 0.4 0.7 0.3 8.9 8.2 3.1 0.6 0.5 1.0 1.6 0.8 0.7 2.3 0.9 0.2 4.5 1.8 3.0 2.6 4.9 2.3 1.4 4.5 4.4 4.2 3.9 4.4 3.7 4.5 4.7 3.2 1.4 2.6 0.96821 0.68657 0.67920 0.69477 0.50607 0.60275 0.71408 0.68712 0.70963 0.62993 0.80419 0.69332 0.70227 0.74812 0.67985 0.72613 0.97637 0.87067 1.05555 1.02633 0.92306 0.92074 0.90038 0.88835 0.84515 0.85960 0.84898 0.87058 0.82521 0.84927 0.87523 0.79107 0.79839 0.78380 0.08980 0.66371 0.77347 0.69968 1.80542 1.41618 0.67299 0.80608 0.62970 0.94328 0.30205 0.77810 0.71733 0.60135 0.81392 0.52309 -0.19400 0.24825 0.07096 0.10742 0.40543 0.18427 0.27344 0.41538 0.42892 0.38489 0.43856 0.40424 0.38851 0.38932 0.41482 0.42217 0.39686 0.37717 0.1 0.3 0.4 0.1 2.6 1.6 0.6 0.1 0.2 0.5 0.0 0.1 0.3 0.6 0.5 0.0 0.3 0.0 0.1 0.0 0.1 0.1 0.1 0.2 0.3 0.3 0.3 0.3 0.3 0.3 0.2 0.4 0.2 0.4 0.3 1.0 1.4 0.2 7.9 4.5 1.8 0.3 0.9 2.1 0.1 0.2 1.4 2.5 2.0 0.0 1.0 0.1 0.2 0.1 0.4 0.6 0.3 0.8 1.2 1.3 1.1 1.1 1.4 1.4 0.9 1.6 0.9 1.6 1.00568 0.59132 0.54015 0.74703 -11.01711 1.52616 0.94549 0.79281 0.60972 0.45349 0.67634 0.81081 0.56764 0.43898 0.53209 0.64829 0.61941 0.71812 0.92463 0.90061 0.79451 0.70973 0.75019 0.77081 0.71794 0.73868 0.74013 0.74833 0.72176 0.72636 0.75685 0.69115 0.70713 0.70524 -0.00427 0.10767 0.13805 0.05374 0.48312 -0.23382 -0.03310 0.04643 0.10644 0.17133 0.07747 0.03823 0.13085 0.19906 0.14557 0.08510 0.15117 0.08234 0.06318 0.06522 0.09048 0.11641 0.09688 0.08619 0.09127 0.08431 0.08499 0.08689 0.07745 0.08515 0.08620 0.07940 0.07690 0.06648 1.02038 1.00119 0.98734 1.07942 6.62813 1.28334 1.10987 1.11552 0.99682 0.97741 0.94431 1.11486 0.98663 0.87719 0.98506 0.99606 0.86080 0.93396 0.96223 0.96528 0.96658 0.93719 0.96446 0.96912 0.96317 0.96432 0.97282 0.96550 0.97093 0.96239 0.96772 0.97328 0.98275 0.98106 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 C8H18C8H18C8H18C8H18C8H18OC8H18OC8H18OC8H18OC8H19NC8H19NC9H10C9H10O2C9H12C9H12C9H12C9H12C9H12C9H12C9H12C9H12C9H18C9H18C9H18C9H20C9H20C9H20C9H20C9H20C9H20C9H20C9H20C9H20C9H20C9H20 2,3,4-trimethylpentane2-methyl-3-ethylpentane3-methyl-3-ethylpentane2,2,3,3-tetramethylbutane1-octanoldibutyletherdi-tertbutylether2-ethyl-1-hexanoldibutylaminediisobutylaminealpha-methylstyreneethyl benzoatepropylbenzeneisopropylbenzene1-methyl-2-ethylbenzene1-methyl-3-ethylbenzene1-methyl-4-ethylbenzene1,2,3-trimethylbenzene1,2,4-trimethylbenzene1,3,5-trimethylbenzenepropylcyclohexaneisopropylcyclohexanenonenenonane2-methyloctane2,2-dimethylheptane2,2,3-trimethylhexane2,2,4-trimethylhexane2,2,5-trimethylhexane3,3-diethylpentane2,2,3,3-tetramethylpentane2,2,3,4-tetramethylpentane2,2,4,4-tetramethylpentane2,3,3,4-tetramethylpentane 310.00 250.00 250.00 270.00 335.00 365.00 300.00 365.00 315.00 300.00 348.00 317.00 350.00 345.00 355.00 355.00 355.00 365.00 360.00 355.00 350.00 350.00 340.00 345.00 323.00 313.00 297.00 291.00 320.00 340.00 331.00 325.00 316.00 332.00 537.98 538.75 547.77 343.00 619.88 551.00 522.50 582.35 577.12 555.18 493.00 635.26 606.38 599.45 618.45 605.15 608.00 631.27 616.64 605.43 607.05 608.00 562.40 564.87 448.00 438.00 436.00 428.00 539.60 579.50 577.22 563.07 545.97 577.22 0.6 1.1 1.0 1.7 3.4 1.2 0.5 2.9 2.0 1.9 0.0 1.7 1.0 0.4 0.8 1.0 0.7 1.5 1.5 1.1 0.7 0.7 0.8 0.7 0.4 0.4 0.2 0.2 0.7 1.0 0.5 0.7 0.8 0.7 1.7 3.9 3.3 4.2 10.5 3.5 1.1 11.7 6.3 6.0 0.1 4.2 2.7 1.2 1.4 1.6 1.2 4.1 3.9 2.7 1.3 1.3 2.2 2.2 1.2 1.3 0.8 0.9 1.7 2.7 1.4 1.8 2.2 1.9 0.83026 0.83645 0.80827 0.63271 1.11822 1.15650 0.81260 1.60999 1.13479 1.08646 0.88318 1.19339 0.88222 0.83233 0.75042 0.80757 0.81610 0.93745 0.95007 0.97501 0.69641 0.65890 0.99422 1.02156 0.98040 0.93362 0.83912 0.85427 0.87925 0.88731 0.80768 0.82678 0.82994 0.83004 0.26420 0.40079 0.33040 1.91247 1.14333 -0.90555 0.54978 -1.62065 -0.36810 -0.25463 0.45060 -0.44936 0.14742 0.39512 0.86761 0.68145 0.58298 -0.11164 -0.10808 -0.09201 0.95954 1.03316 0.09923 0.05780 0.19415 0.24620 0.49919 0.49869 0.33672 -0.01218 0.31740 0.27333 0.22331 0.23633 0.1 0.3 0.4 0.4 1.0 0.1 0.2 1.1 0.2 0.2 0.0 0.6 0.1 0.1 0.6 0.5 0.4 0.2 0.3 0.2 0.6 0.6 0.2 0.0 0.0 0.0 0.0 0.0 0.2 0.1 0.1 0.2 0.2 0.2 0.5 1.4 1.6 1.0 4.6 0.3 0.9 4.4 0.8 1.0 0.1 2.5 0.6 0.4 2.6 2.1 1.5 1.0 1.1 0.9 2.5 2.5 0.7 0.1 0.1 0.1 0.1 0.1 0.7 0.6 0.3 0.6 0.7 0.7 0.67476 0.72354 0.70929 -10.46502 0.57565 0.84042 0.66220 1.22950 0.86310 0.82289 0.88067 1.02062 0.66981 0.70971 0.50919 0.51945 0.60012 0.64001 0.64639 0.74380 0.44742 0.40409 0.76744 0.83101 0.81237 0.75546 0.78528 0.78676 0.68618 0.66690 0.68056 0.65735 0.62691 0.65573 0.09645 0.08261 0.06980 0.53661 0.35019 0.08165 0.12187 0.03573 0.08266 0.08918 0.04722 0.02478 0.11144 0.09422 0.19430 0.20006 0.15623 0.12657 0.13101 0.09836 0.20722 0.21699 0.11743 0.09679 0.08890 0.09747 0.07139 0.07662 0.12274 0.10119 0.08849 0.10384 0.11472 0.10225 0.95531 0.96785 0.96893 7.54917 0.83303 0.89391 0.97272 0.88999 0.89962 0.90112 1.02375 0.92919 0.92832 0.97630 0.94364 0.91454 0.94657 0.88247 0.88324 0.91952 0.94043 0.93734 0.93515 0.94867 0.94271 0.93570 1.00333 0.99681 0.94927 0.91887 0.96890 0.94962 0.93189 0.94526 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 C10H8C10H12C10H14C10H14C10H14C10H14C10H14C10H14C10h14C10H14C10H14C10H15NC10H18C10H18C10H20C10H20C10H20C10H20C10H20C10H22C10H22C10H22C10H22C10H22OC11H10C11H10C11H14O2C11H22C11H22C11H24C12H10C12H10OC12H24C12H24 naphtalene1,2,3,4-tetrahydronaphtalenebutylbenzeneisobutylbenzenesecbutylbenzenetertbutylbenzene1-methyl-2-isopropylbenzene1-methyl-3-isopropylbenzene1-methyl-4-isopropylbenzene1,4-diethylbenzene1,2,4,5-tetramethylbenzenen-butylanilinecis-decalintrans-decalinbutylcyclohexaneisobutylcyclohexanesecbutylcyclohexanetertbutylcyclohexane1-decenedecane3,3,5-trimethylheptane2,2,3,3-tetramethylhexane2,2,5,5-tetramethylhexane1-decanol1-methylnaphtalene2-methylnaphtalenebutyl benzoatehexylcyclopentane1-undeceneundecanediphenyldiphenyletherheptylcyclopentane1-dodecene 400.00 365.00 370.00 360.00 360.00 360.00 330.00 330.00 360.00 370.00 360.00 385.00 368.00 363.00 332.00 360.00 370.00 360.00 360.00 370.00 313.00 314.00 300.00 400.00 415.00 415.00 390.00 351.00 350.00 350.00 345.00 480.00 368.00 360.00 710.98 500.00 627.48 617.50 630.80 627.00 481.00 632.70 618.45 625.00 641.25 560.00 495.00 470.00 485.00 626.05 635.55 626.05 584.25 586.72 458.00 463.00 438.00 665.00 733.40 722.95 570.00 507.00 605.15 606.86 749.55 727.70 529.00 624.15 1.5 0.4 1.3 1.0 0.8 0.8 0.6 3.5 1.1 0.8 1.2 0.9 0.1 0.2 0.8 1.3 0.9 0.7 1.5 0.8 0.5 0.8 0.1 1.6 0.4 1.5 1.7 0.5 1.6 2.1 0.6 1.0 0.4 1.6 4.8 1.2 3.3 3.8 1.4 1.5 1.3 9.4 3.3 2.2 4.0 3.0 0.4 0.5 2.5 3.4 1.6 1.4 4.0 2.2 1.7 2.4 0.3 4.5 1.2 4.0 5.0 1.7 4.7 5.8 2.2 2.7 1.4 4.6 0.83231 0.89504 0.95795 0.98916 0.72031 0.69685 0.71948 0.65162 0.87300 0.96239 0.97184 1.13800 0.77049 0.79412 0.89283 0.84481 0.69097 0.68489 1.11337 1.07808 0.91534 0.90703 0.88083 0.82085 0.85827 0.93892 1.23176 1.03826 1.13069 1.16571 0.88162 1.04862 1.08448 1.17530 0.12384 0.08476 0.00881 -0.32513 0.94304 1.02887 0.99753 1.52598 0.61765 0.08977 0.31704 0.07687 0.50192 0.35566 0.24984 0.17651 1.07910 0.98616 -0.34542 0.00413 0.32286 0.13991 0.62248 2.89801 0.35443 -0.08412 -0.43530 0.26421 -0.07578 -0.18846 0.40545 -0.31716 0.30359 -0.05035 0.0 0.0 0.2 0.2 0.7 0.7 0.1 1.4 0.6 0.1 0.9 0.0 0.0 0.0 0.0 0.3 0.7 0.6 0.2 0.1 0.0 0.0 0.1 0.1 0.1 0.3 0.1 0.0 0.3 0.4 0.3 0.0 0.0 0.3 0.2 0.0 0.9 0.8 2.8 2.8 0.4 4.1 2.0 0.5 2.8 0.1 0.0 0.0 0.1 1.2 2.8 2.6 0.7 0.4 0.1 0.1 0.2 0.4 0.5 1.1 0.2 0.1 1.2 1.6 1.2 0.1 0.2 1.3 0.56870 0.74378 0.67561 0.82098 0.47488 0.42233 0.92686 1.31433 1.10824 0.77181 1.18248 0.87988 0.71019 0.68185 0.68382 0.55910 0.37885 0.43526 0.77328 0.83101 0.76707 0.70015 0.88072 1.10996 0.74403 0.65095 0.81275 0.88176 0.81505 0.78851 0.81271 0.72710 0.95080 0.86528 0.13078 0.06437 0.13307 0.04576 0.20315 0.22540 0.03050 -0.09883 -0.04258 0.09751 -0.05915 0.11334 0.07420 0.07837 0.10360 0.14834 0.24916 0.20991 0.13331 0.12256 0.09025 0.09326 0.06398 0.16677 0.08577 0.12385 0.13319 0.08976 0.13786 0.15573 0.06629 0.13777 0.08565 0.13718 0.89118 0.92432 0.90158 0.93365 0.94255 0.92787 1.16411 1.27345 1.08884 0.94355 1.06693 0.90879 1.00012 0.95895 0.90045 0.88750 0.90560 0.94028 0.88944 0.93515 0.94853 0.90118 1.03454 1.22177 0.97724 0.88752 0.82832 0.95271 0.90184 0.87706 0.99032 0.90072 0.96762 0.90908 Id Formula Name Tmin (K) Tmax (K) rms (%) max (%) m n rms (%) max (%) m n G 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 C12H26C12H26OC12H26OC12H27NC13H12C13H26C13H26C13H28C14H28C14H28C14H30C15H30C15H30C15H32C16H32C16H32C16H34C17H34C17H36C17H36OC18H36C18H36C18H38C18H38OC19H38C19H40C20H40C20H42C20H42O dodecanedihexyletherdodecanoltributylaminediphenylmethaneoctylcyclopentane1-tridecenetridecanenonylcyclopentane1-tetradecenetetradecanedecilcyclopentane1-pentadecenepentadecanedecylcyclohexane1-hexadecenehexadecanedodecylcyclopentaneheptadecaneheptadecanol1-octadecenetridecylcyclopentaneoctadecane1-octadecanol1-cyclopentyltetradecanenonadecane1-cyclopentylpentadecaneeicosano1-eicosanol 360.00 373.00 407.00 362.00 473.00 385.00 370.00 380.00 400.00 380.00 380.00 413.00 400.00 400.00 463.00 400.00 400.00 441.00 434.00 464.00 444.00 453.00 445.00 474.00 465.00 456.00 476.00 471.00 492.00 625.29 545.00 580.00 531.00 563.00 549.00 640.30 540.00 569.00 654.55 658.35 586.00 668.80 671.65 573.00 681.15 685.90 712.50 610.00 656.00 623.00 634.00 625.00 658.00 600.00 639.00 661.00 652.00 679.00 1.8 2.7 8.4 2.3 0.7 0.6 1.8 0.8 0.6 3.4 1.4 0.6 1.9 4.0 0.4 2.4 2.4 0.3 1.1 7.1 0.5 0.1 0.5 6.5 1.4 0.6 0.4 0.5 3.2 5.1 7.8 24.5 6.8 1.8 2.0 5.0 2.4 1.8 9.6 3.7 2.1 5.3 11.4 1.0 6.7 7.2 0.9 3.2 20.6 1.8 0.3 1.6 18.6 3.4 2.0 1.3 1.8 9.5 1.20293 1.46782 1.95892 1.40558 0.97154 1.17624 1.23057 1.23781 1.21180 1.35031 1.14858 1.27269 1.34125 1.46296 1.08240 1.39545 1.42951 1.31648 1.43921 2.09201 1.45128 1.35119 1.39005 2.13189 1.05481 1.46288 1.53109 1.57657 1.90287 -0.11195 -1.34042 -3.52024 -1.06548 0.49553 0.09833 -0.08273 0.02748 0.14627 -0.57248 0.83550 0.06097 -0.19060 -1.03226 1.22260 -0.20766 -0.54816 0.37528 -0.30806 -3.33613 -0.06777 0.48394 0.15402 -3.37148 2.41945 -0.02049 0.03218 -0.22606 -1.11537 0.4 0.2 0.3 0.1 0.0 0.0 0.4 0.0 0.0 0.8 0.6 0.0 0.4 0.8 0.0 0.7 0.4 0.2 0.0 0.5 0.0 0.1 0.0 0.4 0.4 0.0 0.1 0.1 0.2 1.4 0.4 0.9 0.4 0.0 0.1 1.5 0.1 0.1 3.0 1.7 0.1 1.6 2.9 0.1 2.5 1.5 0.6 0.1 1.3 0.2 0.4 0.2 1.0 0.9 0.2 0.3 0.3 0.6 0.87249 0.83605 0.41579 0.84916 0.17325 0.96196 0.89834 0.98377 1.01804 0.78325 1.41132 1.04872 0.94108 0.78865 1.52363 0.93233 1.03097 1.21259 1.07038 0.52027 1.24571 1.35447 1.20216 0.55503 -8.20533 1.22684 1.38888 1.37387 0.79191 0.14052 0.15847 0.48784 0.14653 0.43206 0.10071 0.14456 0.11237 0.09816 0.21147 -0.03229 0.10437 0.17167 0.22842 -0.06512 0.19706 0.13214 0.08618 0.14049 0.56819 0.08937 0.04686 0.10173 0.56374 0.94282 0.10889 0.07042 0.07482 0.48624 0.90190 0.76480 0.35082 0.79175 0.30979 0.93569 0.90559 0.92465 0.94885 0.81595 1.08283 0.94062 0.89517 0.78501 1.14071 0.87689 0.88876 0.99142 0.90113 0.49239 0.95518 1.01655 0.96355 0.50699 4.93733 0.95038 0.97480 0.95695 0.72825

Table 1: Peng-Robinson equation of state

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Pessoa, F.L.P. and Costa, G.M.N., Equilíbrio Líquido-Vapor Incorporando Energia Livre de Helmholtz em Excesso na Regra de Mistura de Equaçőes de Estado Cúbicas, X Congresso Brasileiro de Eng. Química, 1, 209-214, (1994).
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Reid, R.C.; Prausnitz, J.M. and Poling, B.E., The Properties of Gases and Liquids, 4th ed., McGraw-Hill, New York (1988).
Sandarusi, J.A.; Kidnay, A.J. and Yesavage, V.F., Compilation of Parameters for a Polar Fluid Soave-Redlich-Kwong Equation of State, Ind. Eng. Chem. Process Des. Dev., 25, 957-962, (1986).
Soave, G., Equilibrium Constants for a Modified Redlich-Kwong Equation of State, Chem. Eng. Sci., 27, 1197-1203, (1972).
Soave, G., Improvement of the van der Waals Equation of State, Chem. Eng. Sci., 39, 357-369, (1984).
Stryjek, R. and Vera, J.H., PRSV - An Improved Peng-Robinson Equation of State with New Mixing Rules for Strongly Nonideal Mixtures, Can. J. Chem. Eng., 64, 334-340, (1986a).
Stryjek, R. and Vera, J.H., PRSV2: A Cubic Equation of State for Accurate Vapor-liquid Equilibria Calculations, Can. J. Chem. Eng., 64, 820-826, (1986b).
Twu, C.H.; Bluck, D.; Cunningham, J.R. and Coon, J.E., A Cubic Equation of State with a New Alpha Function and a New Mixing Rule, Fluid Phase Equil., 69, 33-50, (1991).
Twu, C.H.; Coon, J.E.; Harvey, A.H. and Cunningham, J.R., An Approach for the Application of a Cubic Equation of State to Hydrogen-Hydrocarbon Systems, Ind. Eng. Chem. Res., 35, 905-910, (1996).
Verotti, C.; Costa, G.M.N. and Barros, M.V., Equilíbrio Líquido-Vapor: Comparaçăo entre Regras de Mistura Empíricas, X Congresso Brasileiro de Eng. Química, 1, 174-178, (1994).
Vetere, A., Predicting the Vapor Pressures of Pure Compounds by Using the Wagner Equation, Fluid Phase Equil., 62, 1-10, (1991).
Wagner, W., New Vapor-pressure Measurements for Argon and Nitrogen and a New Method for Establishing Rational Vapor-pressure Equations, Cryogenics, 13, 470-482, (1973).
Wilson, G.M., Vapor-liquid Equilibria: Correlation by Means of a Modified Redlich-Kwong Equation of State, Adv. Cryog. Eng., 9, 168-176, (1964).
Wong, D.S.H. and Sandler, S.I., A Theoretically Correct Mixing Rule for Cubic Equations of State, AIChE J., 38, 671-680, (1992).
Wong, D.S.H.; Orbey, H. and Sandler, S.I., Equation of State Mixing Rule for Nonideal Mixtures using Available Activity Coefficient Model Parameters and that Allows Extrapolation over Large Ranges of Temperature or Pressure, Ind. Eng. Chem. Res., 31, 2033-2039, (1992).
Zabaloy, M.S. and Vera, J.H., Cubic Equation of State for Pure Compound Vapor Pressures from the Triple Point to the Critical Point, Ind. Eng. Chem. Res., 35, 829-836, (1996).

*

Present address: L.P.T./FEQ, UNICAMP, Cx. Postal 6066, Campinas - SP, 13081-970, Brazil

Publication Dates

Publication in this collection
06 Oct 1998
Date of issue
Mar 1997

History

Received
02 Aug 1996
Accepted
20 Jan 1997

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

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[30] Pessoa, F.L.P. and Costa, G.M.N., Equilíbrio Líquido-Vapor Incorporando Energia Livre de Helmholtz em Excesso na Regra de Mistura de Equaçőes de Estado Cúbicas, X Congresso Brasileiro de Eng. Química, 1, 209-214, (1994).

[31] Redlich, O. and Kwong, J.N.S., On the Thermodynamics of Solutions. V. An Equation of State. Fugacities of Gaseous Solutions, Chem. Rev., 44, 233-244, (1949).

[32] Reid, R.C.; Prausnitz, J.M. and Poling, B.E., The Properties of Gases and Liquids, 4th ed., McGraw-Hill, New York (1988).

[33] Sandarusi, J.A.; Kidnay, A.J. and Yesavage, V.F., Compilation of Parameters for a Polar Fluid Soave-Redlich-Kwong Equation of State, Ind. Eng. Chem. Process Des. Dev., 25, 957-962, (1986).

[34] Soave, G., Equilibrium Constants for a Modified Redlich-Kwong Equation of State, Chem. Eng. Sci., 27, 1197-1203, (1972).

[35] Soave, G., Improvement of the van der Waals Equation of State, Chem. Eng. Sci., 39, 357-369, (1984).

[36] Stryjek, R. and Vera, J.H., PRSV - An Improved Peng-Robinson Equation of State with New Mixing Rules for Strongly Nonideal Mixtures, Can. J. Chem. Eng., 64, 334-340, (1986a).

[37] Stryjek, R. and Vera, J.H., PRSV2: A Cubic Equation of State for Accurate Vapor-liquid Equilibria Calculations, Can. J. Chem. Eng., 64, 820-826, (1986b).

[38] Twu, C.H.; Bluck, D.; Cunningham, J.R. and Coon, J.E., A Cubic Equation of State with a New Alpha Function and a New Mixing Rule, Fluid Phase Equil., 69, 33-50, (1991).

[39] Twu, C.H.; Coon, J.E.; Harvey, A.H. and Cunningham, J.R., An Approach for the Application of a Cubic Equation of State to Hydrogen-Hydrocarbon Systems, Ind. Eng. Chem. Res., 35, 905-910, (1996).

[40] Verotti, C.; Costa, G.M.N. and Barros, M.V., Equilíbrio Líquido-Vapor: Comparaçăo entre Regras de Mistura Empíricas, X Congresso Brasileiro de Eng. Química, 1, 174-178, (1994).

[41] Vetere, A., Predicting the Vapor Pressures of Pure Compounds by Using the Wagner Equation, Fluid Phase Equil., 62, 1-10, (1991).

[42] Wagner, W., New Vapor-pressure Measurements for Argon and Nitrogen and a New Method for Establishing Rational Vapor-pressure Equations, Cryogenics, 13, 470-482, (1973).

[43] Wilson, G.M., Vapor-liquid Equilibria: Correlation by Means of a Modified Redlich-Kwong Equation of State, Adv. Cryog. Eng., 9, 168-176, (1964).

[44] Wong, D.S.H. and Sandler, S.I., A Theoretically Correct Mixing Rule for Cubic Equations of State, AIChE J., 38, 671-680, (1992).

[45] Wong, D.S.H.; Orbey, H. and Sandler, S.I., Equation of State Mixing Rule for Nonideal Mixtures using Available Activity Coefficient Model Parameters and that Allows Extrapolation over Large Ranges of Temperature or Pressure, Ind. Eng. Chem. Res., 31, 2033-2039, (1992).

[46] Zabaloy, M.S. and Vera, J.H., Cubic Equation of State for Pure Compound Vapor Pressures from the Triple Point to the Critical Point, Ind. Eng. Chem. Res., 35, 829-836, (1996).

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A DATA BANK OF PARAMETERS FOR THE ATTRACTIVE COEFFICIENT OF THE PENG-ROBINSON EQUATION OF STATE

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