Thermophysical property prediction for Acylglycerols

T (C)
T (K)
Fatty acid chains
Triglyceride (TG)
50
323.15
S
S
Diglyceride (DG)

115

388.15

Monoglyceride (MG)

186

459.15

Please input the

temperature T
(C).

T (C)
100

Thermophysical property prediction for Oil mixture

T (K)
Fatty acid chain
373.15
[C4:0]
Butyric
[C6:0]
Caproic
[C8:0]
Caprylic
[C10:0]
Capric
[C12:0]
Lauric
[C14:0]
Miristic
[C16:0]
Palmitic
[C16:1]
Palmitoleic
[C18:0]
Stearic
[C18:1]
Oleic
[C18:2]
Linoleic
[C18:3]
Linolenic
[C20:0]
Arachidic
[C20:1]
Gadoleic
[C22:0]
Behenic
[C22:1]
Erucic
[C24:0]
Lignoceric

glycerols
cid chains

Please input the EXACT

abbreviation of each fatty
acid chain (ex. L, M, P, S,
Li, Ln, etc) in each
acylglycerol compound.
See Table below as
reference of abbreviation.

rty prediction for Oil mixture

Abbreviation (wt %)
Bu
0
Co
0
Cp
0
C
0
L
0
M
0
P
8.2
Po
0
S
6.2
O
52.9
Li
24.7
Ln
0
A
4
G
0
B
0
E
0
Lg
0

(mol%)
0
0
0
0
0
0.04
10.57
0.02
4.09
22.98
54.51
7.23
0.33
0.18
0.25
0.1
0

Please input the

composition of each fatty
acid in the oil mixture in
wt% OR mol%, and see
the results on right based
on the chosen
composition.

Exp.

Density (kg/m3)
Error (%)
Zong
Error (%)
#DIV/0! 885.800 #DIV/0!

Triglyceride (TG)

Halvorsen
883.531

Diglyceride (DG)

NA

NA

866.968

#DIV/0!

Monoglyceride (MG)

NA

NA

859.223

#DIV/0!

Prediction method by Zong et

al. is not applicable to
acylglycerols with Lg
(Lignoceric acid, [C24:0]) in
the composition.

Please input the

experimental value of of
each property, if any.

Prediction based on wt%

Exp.
Simple TG Approach
Pseudo-TG Approach

Halvorsen
860.178
862.238

Density (kg/m3)
Error (%)
Zong
Error (%)
#DIV/0! 867.801 #DIV/0!
#DIV/0!
NA
NA

Halvorsen
864.840
861.845

Density (kg/m3)
Error (%)
Zong
Error (%)
#DIV/0! 877.315 #DIV/0!
#DIV/0!
NA
NA

Prediction based on mol%

Exp.
Simple TG Approach
Pseudo-TG Approach

put the
ion of each fatty
e oil mixture in
mol%, and see
ts on right based
osen
ion.

)
Ihmels
Error (%)
897.337 #DIV/0!

Exp.
0.1333

Vapor pressure (Pa)

Zong
Error (%)
Cerinai
0.000
100.0
0.000

884.969

#DIV/0!

0.014

#DIV/0!

0.023

866.233

#DIV/0!

20.249

#DIV/0!

21.048

ethod by Zong et
plicable to
s with Lg
acid, [C24:0]) in
tion.

)
Ihmels
Error (%)
873.339 #DIV/0!
873.317 #DIV/0!

Exp.

)
Ihmels
Error (%)
878.304 #DIV/0!
881.310 #DIV/0!

Exp.

Vapor pressure (Pa)

Zong
Error (%)
Cerinai
2.203E-08
#DIV/0!
1.225E-08
NA
NA
NA

Vapor pressure (Pa)

Zong
Error (%)
Cerinai
2.445E-08
#DIV/0!
1.341E-08
NA
NA
NA

Error (%)
100.0

Exp.

Morad
2.125

Heat capacity (J/g K)

Error (%)
Zong
Error (%)
#DIV/0!
2.107
#DIV/0!

Ceriani
2.118

#DIV/0!

NA

NA

2.428

#DIV/0!

2.156

#DIV/0!

NA

NA

3.041

#DIV/0!

2.436

Morad
2.142
2.148

Heat capacity (J/g K)

Error (%)
Zong
Error (%)
#DIV/0!
2.182
#DIV/0!
2.229

Ceriani
2.267
2.267

Morad
2.106
2.106

Heat capacity (J/g K)

Error (%)
Zong
Error (%)
#DIV/0!
2.291
#DIV/0!
2.284

Ceriani
2.193
2.236

Error (%)
#DIV/0!
NA

Error (%)
#DIV/0!
NA

Exp.

Exp.

Error (%)
#DIV/0!

Exp.

Ceriani
210.626

Heat of vaporization (kJ/mol)

Error (%)
Pitzer
Error (%)
#DIV/0! 247.335 #DIV/0!

Basarova
242.046

#DIV/0!

119.926

#DIV/0!

155.081

#DIV/0!

132.206

#DIV/0!

85.573

#DIV/0!

141.121

#DIV/0!

102.884

Error (%)
#DIV/0!

Error (%)
#DIV/0!
#DIV/0!

Exp.

Exp.

Ceriani
175.647
175.793

Heat of vaporization (kJ/mol)

Error (%)
Pitzer
Error (%)
#DIV/0! 236.441 #DIV/0!
236.402

Basarova
226.405
226.413

Ceriani
172.278
171.903

Heat of vaporization (kJ/mol)

Error (%)
Pitzer
Error (%)
#DIV/0! 235.324 #DIV/0!
236.003

Basarova
228.375
228.420

Error (%)
#DIV/0!
#DIV/0!
#DIV/0!

Error (%)
#DIV/0!

Error (%)
#DIV/0!

Please input density

data of FAMEs to make
unit of viscosity as
(cSt).
Fatty acid composition
Lauric
[C12:0]
Miristic
[C14:0]
Palmitic
[C16:0]
Palmitoleic
[C16:1]
Stearic
[C18:0]
Oleic
[C18:1]
Linoleic
[C18:2]
Linolenic
[C18:3]
Arachidic
[C20:0]
Gadoleic
[C20:1]
Behenic
[C22:0]
Erucic
[C22:1]
Lignoceric
[C24:0]

Please input the

composition of each fatty
acid in the oil mixture in
wt% OR mol%, and see
the results on right based
on the chosen
composition.

(wt%)
0.00
0.00
6.50
0.00
4.90
20.50
68.00
0.00
0.00
0.00
0.00
0.00
0.00

(mol%)
0.00
0.00
7.06
0.00
4.82
20.31
67.82
0.00
0.00
0.00
0.00
0.00
0.00

Density (g/cm3)
0.8703

Prediction based on wt%

Exp.

Allen et al.
3.920

Exp.

Clements
42.386

Exp. (K)
T (C)
T (K)

Exp. (C)
T (C)
T (K)

Exp. (C)
T (C)
T (K)

Exp. (C)
T (C)
T (K)

Flash point
VT
174.999
448.149

Viscosity (cSt)
Error (%)
Ceriani et al.
#DIV/0!
3.807

Error (%)
#DIV/0!

Cetane number
Gopinath et al.
42.731

Error (%)
#DIV/0!

Sarin et al. (PAME%)

-1.573
271.577

Cloud point
AD
Sarin et al. (Unsat'd%)
-2.721
1.573
270.429

Sarin et al. (PAME%)

-8.529
264.622

Pour point
AD
Sarin et al. (Unsat'd%)
-9.807
8.529
263.343

Sarin et al. (PAME%)

-4.502
268.649

Cold flow plugging point

AD
Sarin et al. (Unsat'd%)
-5.682
4.502
267.469

Prediction based
Error (%)
#DIV/0!

VT
4.254

Error (%)
#DIV/0!

Error (%)
#DIV/0!

Klopfenstein
48.508

Error (%)
#DIV/0!

Exp.

number
VT
49.265

Error (%)
#DIV/0!

Exp.

Flash
Exp. (K)

AD
2.721

AD
9.807

VT
-1.079
272.071

VT
-4.487
268.663

AD

Exp. (C)

1.079

AD

Exp. (C)

4.487

t
AD
5.682

VT
-273.150
0.000

AD
273.150

Exp. (C)

Prediction based on mol%

Exp.

Allen et al.
3.920

Exp.

Clements
42.391

T (C)
T (K)

Flash point
VT
175.043
448.193

Sarin et al. (PAME%)

Viscosity (cSt)
Error (%)
Ceriani et al.
#DIV/0!
3.807

Error (%)
#DIV/0!

Error (%)
#DIV/0!

Cetane number
Gopinath et al.
Error (%)
NA

Error (%)
#DIV/0!
Cloud point
AD
Sarin et al. (Unsat'd%)

T (C)
T (K)

AD

NA

Sarin et al. (PAME%)

Pour point
AD
Sarin et al. (Unsat'd%)

T (C)
T (K)

AD

NA

Sarin et al. (PAME%)

Cold flow plugging point

AD
Sarin et al. (Unsat'd%)

T (C)
T (K)

NA

Methods for low

temperature properties
are only applicable to
weight fraction.

AD

VT
4.254

Error (%)
#DIV/0!

Klopfenstein
48.509

Error (%)
#DIV/0!

VT

AD

VT

AD

VT

AD

VT
49.270

Error (%)
#DIV/0!