Equations of state for three hexane isomers, 3-methylpentane, 2,2-dimethylbutane, and 2,3-dimethylbutane, have been developed based on experimental thermodynamic property data from the literature. These equations are explicit in the Helmholtz energy with independent variables of temperature and density. The temperature, pressure, and density validity ranges of the equations of state were determined by the available measured data for these three fluids. The uncertainties in densities, vapor pressures, saturated liquid and vapor densities, and caloric properties were estimated by comparisons with experimental data of these properties. The behavior of various thermodynamic properties was analyzed to assess the quality of the equations of state. Physically correct behavior within the region of validity and at extremely high temperatures and pressures, and temperatures far below the triple-point temperature, was obtained through fitting multiple constraints of various properties.

1.
O.
Kunz
and
W.
Wagner
,
J. Chem. Eng. Data
57
,
3032
(
2012
).
2.
R.
Span
and
W.
Wagner
,
Int. J. Thermophys.
24
,
41
(
2003
).
3.
M.
Thol
,
Y.
Wang
,
E. W.
Lemmon
, and
R.
Span
,
J. Phys. Chem. Ref. Data
(to be submitted) (
2021
).
4.
E. W.
Lemmon
and
R.
Span
,
J. Chem. Eng. Data
51
,
785
(
2006
).
5.
H. L.
Finke
and
J. F.
Messerly
,
J. Chem. Thermodyn.
5
,
247
(
1973
).
6.
S. W.
Chun
, Ph.D. Dissertation,
Ohio State University
,
1964
.
7.
H. O.
Day
and
W. A.
Felsing
,
J. Am. Chem. Soc.
74
,
1951
(
1952
).
8.
J. M.
Genco
, Ph.D. Dissertation,
Ohio State University
,
1965
.
9.
J. M.
Genco
,
A. S.
Teja
, and
W. B.
Kay
,
J. Chem. Eng. Data
25
,
350
(
1980
).
10.
W. B.
Kay
,
J. Am. Chem. Soc.
68
,
1336
(
1946
).
11.
W. B.
Kay
and
C. L.
Young
,
Int. DATA Ser., Sel. Data Mixtures, Ser. A
1
,
52
(
1975
).
12.
C. L.
Young
,
Int. DATA Ser., Sel. Data Mixtures, Ser. A
47
(
1974
).
13.
V.
Diky
,
R. D.
Chirico
,
M.
Frenkel
,
A.
Bazyleva
,
J. W.
Magee
,
E.
Paulechka
,
A. F.
Kazakov
,
E. W.
Lemmon
,
C. D.
Muzny
,
A. Y.
Smolyanitsky
,
S.
Townsend
, and
K.
Kroenlein
, NIST Standard Reference Database 103b: Thermo-Data Engine (TDE), Version 10.1;
National Institute of Standards and Technology, Standard Reference Data Program
:
Gaithersburg
(
2015
).
14.
D. B.
Brooks
,
F. L.
Howard
, and
H. C.
Crafton
,
J. Res. Natl. Bur. Stand.
24
,
33
(
1940
).
15.
R. L.
Denyer
,
F. A.
Fidler
, and
R. A.
Lowry
,
Ind. Eng. Chem.
41
,
2727
(
1949
).
16.
D. R.
Douslin
and
H. M.
Huffman
,
J. Am. Chem. Soc.
68
,
1704
(
1946
).
17.
F. A.
Fidler
, Sunbury Rep. No. 2731,
Anglo-Iranian Oil Company
(
1945
).
18.
H. L.
Fink
,
M. R.
Cines
,
F. E.
Frey
, and
J. G.
Aston
,
J. Am. Chem. Soc.
69
,
1501
(
1947
).
19.
A. F.
Forziati
,
A. R.
Glasgow
,
C. B.
Willingham
, and
F. D.
Rossini
,
J. Res. Natl. Bur. Stand.
36
,
129
(
1946
).
20.
A. R.
Glasgow
and
F. D.
Rossini
,
Am. Pet. Inst. Res. Proj.
6
,
Natl. Bur. Stand.
(
Washington, DC
,
1943
).
21.
A. R.
Glasgow
,
E. T.
Murphy
,
C. B.
Willingham
, and
F. D.
Rossini
,
J. Res. Natl. Bur. Stand.
37
,
141
(
1946
).
22.
M. M.
Hicks-Bruun
,
J. H.
Bruun
, and
W. B. M.
Faulconer
,
J. Am. Chem. Soc.
61
,
3099
(
1939
).
23.
F. L.
Howard
,
T. W.
Mears
,
A.
Fookson
,
P.
Pomerantz
, and
D. B.
Brooks
,
J. Res. Natl. Bur. Stand.
38
,
365
(
1947
).
24.
J. E.
Kilpatrick
and
K. S.
Pitzer
,
J. Am. Chem. Soc.
68
,
1066
(
1946
).
25.
G. G.
Oberfell
and
F. E.
Frey
,
Oil Gas J.
38
,
50
(
1939
).
26.
J.
Smittenberg
,
H.
Hoog
, and
R. A.
Henkes
,
J. Am. Chem. Soc.
60
,
17
(
1938
).
27.
D. R.
Stull
,
J. Am. Chem. Soc.
59
,
2726
(
1937
).
28.
J.
Timmermans
,
Bull. Soc. Chim. Belg.
31
,
389
(
1922
).
29.
J. W.
Tooke
and
J. G.
Aston
,
J. Am. Chem. Soc.
67
,
2275
(
1945
).
30.
H.
Van Risseghem
,
Bull. Soc. Chim. Belg.
31
,
62
(
1922
).
31.
J. P.
Wibaut
,
H.
Hoog
,
S. L.
Langedijk
,
J.
Overhoff
,
J.
Smittenberg
,
N.
Benninga
,
G. P.
Bouman
,
H.
van Dijk
,
W.
Gaade
,
H.
Geldof
,
J. Th.
Hackmann
,
E. W.
Jonker
,
T.
Paap
, and
F. J.
Zuiderweg
,
Recl. Trav. Chim. Pays-Bas
58
,
329
(
1939
).
32.
M.
Wojciechowski
,
Proc. Am. Acad. Arts Sci.
73
,
361
(
1940
).
33.
A.
Würflinger
,
Ber. Bunsenges. Phys. Chem.
79
,
1195
(
1975
).
34.
D.
Ambrose
,
J. D.
Cox
, and
R.
Townsend
,
Trans. Faraday Soc.
56
,
1452
(
1960
).
35.
F. D.
Rossini
,
K. S.
Pitzer
,
R. L.
Arnett
,
R. M.
Braun
, and
G. C.
Pimentel
,
Selected Values of Physical and Thermodynamical Properties of Hydrocarbons and Related Compounds
(
Carnegie Inst. Technol. Press
,
Pittsburgh
,
1953
).
36.
K.
Adachi
,
H.
Suga
, and
S.
Seki
,
Bull. Chem. Soc. Japan
44
,
78
(
1971
).
37.
J. G.
Aston
,
H.
Segall
, and
N.
Fuschillo
,
J. Chem. Phys.
24
,
1061
(
1956
).
38.
D. B.
Brooks
,
R. B.
Cleaton
, and
F. R.
Carter
,
J. Res. Natl. Bur. Stand.
19
,
319
(
1937
).
39.
J. H.
Bruun
and
M. M.
Hicks-Bruun
,
J. Res. Natl. Bur. Stand.
5
,
933
(
1930
).
40.
J. H.
Bruun
,
M. M.
Hicks-Bruun
, and
W. B. M.
Faulconer
,
J. Am. Chem. Soc.
59
,
2355
(
1937
).
41.
H.
Hoog
,
J.
Smittenberg
, and
G. H.
Visser
,
2nd World Petroleum Congress
,
489
(
1937
).
42.
G. B.
Kistiakowsky
,
J. R.
Ruhoff
,
H. A.
Smith
, and
W. E.
Vaughan
,
J. Am. Chem. Soc.
58
,
137
(
1936
).
43.
A.
Maman
,
C. R. Hebd. Seances Acad. Sci.
198
,
1323
(
1934
).
44.
J.
Timmermans
,
Bull. Soc. Chim. Belg.
30
,
62
(
1921
).
45.
H.
Van Risseghem
,
Bull. Soc. Chim. Belg.
30
,
8
(
1921
).
46.
J. B.
Westerdijk
,
H. I.
Waterman
,
H.
Booy
, and
K.
van Nes
,
J. Inst. Pet.
36
,
281
(
1950
).
47.
S. K.
Quadri
and
A. P.
Kudchadker
,
J. Chem. Thermodyn.
24
,
473
(
1992
).
48.
S.
Young
and
E. C.
Fortey
,
J. Chem. Soc.
77
,
1126
(
1900
).
49.
E. W.
Lemmon
and
R. T.
Jacobsen
,
J. Phys. Chem. Ref. Data
34
,
69
(
2005
).
50.
E. W.
Lemmon
,
M. O.
McLinden
, and
W.
Wagner
,
J. Chem. Eng. Data
54
,
3141
(
2009
).
51.
C.
Berro
,
F.
Laichoubi
, and
E.
Rauzy
,
J. Chem. Thermodyn.
26
,
863
(
1994
).
52.
E. W.
Funk
,
F.-C.
Chai
, and
J. M.
Prausnitz
,
J. Chem. Eng. Data
17
,
24
(
1972
).
53.
R.
Garriga
,
F.
Sánchez
,
P.
Pérez
,
J.
Valero
, and
M.
Gracia
,
Fluid Phase Equilib
101
,
227
(
1994
).
54.
C. L.
Ho
and
R. R.
Davison
,
J. Chem. Eng. Data
24
,
293
(
1979
).
55.
E. K.
Liu
and
R. R.
Davison
,
J. Chem. Eng. Data
26
,
85
(
1981
).
56.
P.
Uusi-Kyyny
,
J.-P.
Pokki
,
J.
Aittamaa
, and
S.
Liukkonen
,
J. Chem. Eng. Data
46
,
754
(
2001
).
57.
C. B.
Willingham
,
W. J.
Taylor
,
J. M.
Pignocco
, and
F. D.
Rossini
,
J. Res. Natl. Bur. Stand.
35
,
219
(
1945
).
58.
A. M.
Awwad
and
R. A.
Pethrick
,
J. Mol. Liq.
25
,
115
(
1983
).
59.
F.
Comelli
and
R.
Francesconi
,
J. Chem. Eng. Data
35
,
283
(
1990
).
60.
F. C.
De Vos
,
Recl. Trav. Chim. Pays-Bas
69
,
1157
(
1950
).
61.
P. W.
Bridgman
,
Proc. Am. Acad. Arts Sci.
66
,
185
(
1931
).
62.
H.
Guerrero
,
M.
García-Mardones
,
V.
Pérez-Gregorio
,
I.
Gascón
, and
C.
Lafuente
,
Fluid Phase Equilib.
338
,
141
(
2013
).
63.
T.
Moriyoshi
and
T.
Aono
,
J. Chem. Thermodyn.
20
,
185
(
1988
).
64.
B. P.
Sahli
,
H.
Gager
, and
A. J.
Richard
,
J. Chem. Thermodyn.
8
,
179
(
1976
).
65.
G.
Waddington
,
J. C.
Smith
,
D. W.
Scott
, and
H. M.
Huffman
,
J. Am. Chem. Soc.
71
,
3902
(
1949
).
66.
K.
Ohnishi
,
I.
Fujihara
, and
S.
Murakami
,
Fluid Phase Equilib.
46
,
59
(
1989
).
67.
V.
Majer
,
V.
Svoboda
,
S.
Hála
, and
J.
Pick
,
Coll. Czech. Chem. Commun.
44
,
637
(
1979
).
68.
S. W.
Chun
,
W. B.
Kay
, and
A. S.
Teja
,
J. Chem. Eng. Data
26
,
300
(
1981
).
69.
A.
del Rio
,
B.
Coto
,
J. A. R.
Renuncio
, and
C.
Pando
,
Fluid Phase Equilib.
221
,
1
(
2004
).
70.
R.
Garriga
,
P.
Pérez
,
J.
Valero
, and
M.
Gracia
,
Fluid Phase Equilib.
102
,
85
(
1994
).
71.
S.
Hyeong
,
S.
Jang
,
K.-S.
Lee
, and
H.
Kim
,
Korean J. Chem. Eng.
30
,
434
(
2013
).
72.
E.
Nicolini
and
P.
Laffitte
,
C. R.
Hebd
.
Seances Acad. Sci.
229
,
757
(
1949
).
73.
B.
Polzin
and
A.
Weiss
,
Ber. Bunsenges. Phys. Chem.
94
,
746
(
1990
).
74.
E.
Nicolini
and
P.
Laffitte
,
C. R.
Hebd
.
Seances Acad. Sci.
229
,
935
(
1949
).
75.
D. W.
Brazier
and
G. R.
Freeman
,
Can. J. Chem.
47
,
893
(
1969
).
76.
W. A.
Felsing
and
G. M.
Watson
,
J. Am. Chem. Soc.
65
,
1889
(
1943
).
77.
R. G.
Griskey
and
L. N.
Canjar
,
J. Chem. Eng. Data
9
,
271
(
1964
).
78.
K. S.
Pitzer
,
J. Am. Chem. Soc.
63
,
2413
(
1941
).
79.
G.
Waddington
and
D. R.
Douslin
,
J. Am. Chem. Soc.
69
,
2275
(
1947
).
80.
M. B.
Ewing
and
K. N.
Marsh
,
J. Chem. Thermodyn.
5
,
651
(
1973
).
81.
J.
Pavlicek
,
A.
Andresova
,
G.
Bogdanic
, and
I.
Wichterle
,
Fluid Phase Equilib.
344
,
59
(
2013
).
82.
E. A.
Kelso
and
W. A.
Felsing
,
Ind. Eng. Chem.
34
,
161
(
1942
).
83.
V.
Garcia Baonza
,
M.
Caceres Alonso
, and
J.
Nunez Delgado
,
J. Phys. Chem.
97
,
2002
(
1993
).
84.
K.
Holzapfel
,
G.
Goetze
,
A. M.
Demiriz
, and
F.
Kohler
,
Int. DATA Ser., Sel. Data Mixtures, Ser. A
15
,
30
(
1987
).
85.
M.
Riembauer
,
L.
Schulte
, and
A.
Würflinger
,
Z. Phys. Chem.
166
,
53
(
1990
).
86.
J. F.
Lemons
and
W. A.
Felsing
,
J. Am. Chem. Soc.
65
,
46
(
1943
).
87.
G.
Venkatarathnam
and
L. R.
Oellrich
,
Fluid Phase Equilib.
301
,
225
(
2011
).
88.
R.
Span
,
E. W.
Lemmon
,
R. T.
Jacobsen
,
W.
Wagner
, and
A.
Yokozeki
,
J. Phys. Chem. Ref. Data
29
,
1361
(
2000
).
89.
C.
Tegeler
,
R.
Span
, and
W.
Wagner
,
J. Phys. Chem. Ref. Data
28
,
779
(
1999
).
90.
E. W.
Lemmon
,
I. H.
Bell
,
M. L.
Huber
, and
M. O.
McLinden
, NIST Standard Reference Database 23: Reference Fluid Thermodynamic and Transport Properties-REFPROP, Version 10.0,
National Institute of Standards and Technology
,
Gaithersburg, Maryland, USA
,
2018
.
91.
R.
Span
,
R.
Beckmüller
,
S.
Hielscher
,
A.
Jäger
,
E.
Mickoleit
,
T.
Neumann
,
S.
Pohl
,
B.
Semrau
, and
M.
Thol
, TREND. Thermodynamic Reference and Engineering Data 5.0,
Lehrstuhl für Thermodynamik, Ruhr-Universität Bochum
,
Bochum, Germany
,
2020
.
92.
I. H.
Bell
,
J.
Wronski
,
S.
Quoilin
, and
V.
Lemort
,
Ind. Eng. Chem. Res.
53
,
2498
(
2014
).

Supplementary Material

You do not currently have access to this content.