Physical Properties
Property
Value
Unit
Source
PAff
751.60
kJ/mol
NIST
BasG
722.70
kJ/mol
NIST
Δc H°gas
-2057.80 ± 1.10
kJ/mol
NIST
Δc H°gas
-2057.70 ± 0.60
kJ/mol
NIST
Δf G°
62.22
kJ/mol
Joback
Calculated Property
Δf H°gas
20.41
kJ/mol
NIST
Δf H°gas
20.41
kJ/mol
NIST
Δfus H°
2.25
kJ/mol
Joback
Calculated Property
Δvap H°
16.04
kJ/mol
NIST
IE
[9.69; 10.20]
eV
IE
9.73 ± 0.01
eV
NIST
IE
9.73
eV
NIST
IE
9.69 ± 0.09
eV
NIST
IE
9.73 ± 0.02
eV
NIST
IE
9.70 ± 0.10
eV
NIST
IE
9.73 ± 0.01
eV
NIST
IE
9.74 ± 0.00
eV
NIST
IE
9.72
eV
NIST
IE
9.72
eV
NIST
IE
9.74
eV
NIST
IE
9.74 ± 0.01
eV
NIST
IE
9.69
eV
NIST
IE
9.76
eV
NIST
IE
9.73 ± 0.01
eV
NIST
IE
9.74
eV
NIST
IE
9.73 ± 0.02
eV
NIST
IE
9.73
eV
NIST
IE
9.73 ± 0.01
eV
NIST
IE
9.91 ± 0.01
eV
NIST
IE
Outlier 10.20
eV
NIST
IE
10.03
eV
NIST
IE
Outlier 10.20
eV
NIST
IE
9.70
eV
NIST
IE
9.90
eV
NIST
IE
9.86
eV
NIST
log Poct/wat
1.19
Crippen
Calculated Property
Pc
[4579.00; 4664.60]
kPa
Pc
4600.00 ± 30.00
kPa
NIST
Pc
4579.00 ± 15.00
kPa
NIST
Pc
4664.60 ± 200.00
kPa
NIST
Pc
4621.00 ± 15.19
kPa
NIST
Pc
4594.68 ± 33.33
kPa
NIST
Ptriple
950.00 ± 15.00
kPa
NIST
S°liquid
195.70
J/mol×K
NIST
Tboil
[224.95; 226.20]
K
Tboil
225.80
K
NIST
Tboil
225.50
K
NIST
Tboil
225.50 ± 0.60
K
NIST
Tboil
225.50 ± 0.50
K
NIST
Tboil
225.53 ± 0.38
K
NIST
Tboil
225.40 ± 0.30
K
NIST
Tboil
225.65 ± 0.50
K
NIST
Tboil
Outlier 226.20 ± 0.30
K
NIST
Tboil
224.95 ± 0.60
K
NIST
Tc
[364.59; 365.75]
K
Tc
364.90 ± 0.40
K
NIST
Tc
364.59 ± 0.50
K
NIST
Tc
365.57 ± 0.50
K
NIST
Tc
364.91 ± 0.20
K
NIST
Tc
365.30 ± 0.50
K
NIST
Tc
365.75 ± 0.50
K
NIST
Tfus
[87.90; 88.25]
K
Tfus
88.00 ± 0.30
K
NIST
Tfus
87.90 ± 0.40
K
NIST
Tfus
88.25 ± 1.00
K
NIST
Tfus
87.95 ± 0.60
K
NIST
Ttriple
[86.85; 88.20]
K
Ttriple
87.85 ± 0.02
K
NIST
Ttriple
87.89 ± 0.02
K
NIST
Ttriple
87.90 ± 0.30
K
NIST
Ttriple
Outlier 86.85 ± 0.06
K
NIST
Ttriple
88.20 ± 0.30
K
NIST
Ttriple
88.00 ± 0.40
K
NIST
Vc
0.18
m3 /kg-mol
NIST
Vc
0.19 ± 0.01
m3 /kg-mol
NIST
Temperature Dependent Properties
Property
Value
Unit
Temperature (K)
Source
Cp,gas
[44.52; 96.18]
J/mol×K
[148.20; 510.00]
Cp,gas
44.52
J/mol×K
148.2
NIST
Cp,gas
45.44
J/mol×K
157.6
NIST
Cp,gas
52.22
J/mol×K
213.1
NIST
Cp,gas
53.09
J/mol×K
220.1
NIST
Cp,gas
53.68
J/mol×K
223.7
NIST
Cp,gas
58.45
J/mol×K
258.0
NIST
Cp,gas
59.78
J/mol×K
270.0
NIST
Cp,gas
60.08 ± 0.13
J/mol×K
272.29
NIST
Cp,gas
61.45
J/mol×K
280.0
NIST
Cp,gas
63.43
J/mol×K
291.1
NIST
Cp,gas
63.79 ± 0.13
J/mol×K
298.15
NIST
Cp,gas
64.73 ± 0.13
J/mol×K
299.33
NIST
Cp,gas
64.71
J/mol×K
300.0
NIST
Cp,gas
67.89
J/mol×K
320.0
NIST
Cp,gas
67.88 ± 0.14
J/mol×K
323.15
NIST
Cp,gas
70.04 ± 0.17
J/mol×K
333.86
NIST
Cp,gas
71.03
J/mol×K
340.0
NIST
Cp,gas
71.78 ± 0.14
J/mol×K
348.15
NIST
Cp,gas
74.13
J/mol×K
360.0
NIST
Cp,gas
74.47 ± 0.15
J/mol×K
365.15
NIST
Cp,gas
75.02 ± 0.08
J/mol×K
367.11
NIST
Cp,gas
75.79 ± 0.15
J/mol×K
373.15
NIST
Cp,gas
79.85 ± 0.16
J/mol×K
378.15
NIST
Cp,gas
77.14
J/mol×K
380.0
NIST
Cp,gas
80.15
J/mol×K
400.0
NIST
Cp,gas
83.17
J/mol×K
420.0
NIST
Cp,gas
83.61 ± 0.17
J/mol×K
423.15
NIST
Cp,gas
86.09
J/mol×K
440.0
NIST
Cp,gas
87.44 ± 0.17
J/mol×K
448.15
NIST
Cp,gas
89.02
J/mol×K
460.0
NIST
Cp,gas
91.18 ± 0.18
J/mol×K
473.15
NIST
Cp,gas
91.91
J/mol×K
480.0
NIST
Cp,gas
94.76
J/mol×K
500.0
NIST
Cp,gas
96.18
J/mol×K
510.0
NIST
Cp,liquid
[90.00; 102.00]
J/mol×K
[210.30; 300.00]
Cp,liquid
90.00
J/mol×K
210.3
NIST
Cp,liquid
92.09
J/mol×K
230.0
NIST
Cp,liquid
102.00
J/mol×K
298.15
NIST
Cp,liquid
98.90
J/mol×K
300.0
NIST
η
0.00
Pa×s
264.72
Joback
Calculated Property
Δfus H
3.00
kJ/mol
87.85
NIST
Δfus H
2.93
kJ/mol
88.2
NIST
Δvap H
[18.42; 22.20]
kJ/mol
[132.50; 360.50]
Δvap H
22.20
kJ/mol
132.5
NIST
Δvap H
19.60
kJ/mol
196.0
NIST
Δvap H
19.20
kJ/mol
201.5
NIST
Δvap H
18.42
kJ/mol
225.35
NIST
Δvap H
18.42
kJ/mol
225.5
NIST
Δvap H
18.70
kJ/mol
249.5
NIST
Δvap H
19.30
kJ/mol
259.5
NIST
Δvap H
18.50
kJ/mol
298.5
NIST
Δvap H
18.70
kJ/mol
330.0
NIST
Δvap H
18.80
kJ/mol
344.0
NIST
Δvap H
18.70
kJ/mol
360.5
NIST
Δfus S
34.18
J/mol×K
87.85
NIST
Δfus S
34.18
J/mol×K
87.85
NIST
Δfus S
33.30
J/mol×K
88.2
NIST
Δvap S
81.73
J/mol×K
225.35
NIST
Molecular Descriptors
Joback and Reid Groups
=CH2
1
-CH3
1
=CH-
1
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