Property Estimation - Joback Method

Date 6-Dec-21
Non-ring groups Oxygen groups
-CH3 -OH (alcohol)
-CH2- -OH (phenol)
>CH- -O- (nonring)
>C< -O- (ring)
=CH2 >C=O (nonring)
=CH- >C=O (ring)
=C< O=CH- (aldehyde)
=C= -COOH (acid)
≡CH -COO- (ester)
≡C- =O (other than above)
Ring groups Nitrogen groups
-CH2- -NH2 1
>CH- >NH (non-ring)
>C< >NH (ring) 1
=CH- >N-(nonring)
=C< -N= (nonring)
Halogen groups -N= (ring) 2
-F =NH
-Cl -CN
-Br -NO2
-I Sulfur groups
-SH 1
-S- (nonring)
-S- (ring)

PHYSICAL PROPERTIES
Molecular Weight g/mol 92.12
Normal Boiling Point, Tnbp K 502.71
Critical Temperature, Tc K 790.30
Critical Pressure, Pc bar 108.73
Critical Volume, Vc cm³/mol 215.50
Critical Compressibility, Zc 0.3566
Acentric Factor, ω 0.4907
Freezing Point K 447.79
Heat of Formation, (Ideal Gas 298 K) kJ/mol 171.63
Gibbs Energy of Formation kJ/mol 280.43
Heat of Vaporization at Tnbp kJ/mol 57.09
Heat of Fusion kJ/mol 19.78

Properties at Temperature K 300

Reduced Temperature, Tr 0.380
Heat Capacity, Ideal Gas, Cp J/mol.K 83.15
Heat of Vaporization kJ/mol 69.92
Liquid Viscosity Pa.s 1.71E-04
Liquid Density g/cm³ 1.051
Vapor Pressure bar 0.000
https://www.ccdc.cam.ac.uk/structures/search?id=doi:10.5517/ccv0p3m&sid=DataCite

0.0574 0.0459 198 304.71 325.29 103.34 226.55

Group Tc Pc Vc Tb Tm Hform Gform
Temperatures Chemical Caloric
Critical State Data
of Phase Transitions Properties
Non-ring groups
0 -CH3 0.0141 -0.0012 65 23.58 -5.1 -76.45 -43.96
0 -CH2- 0.0189 0 56 22.88 11.27 -20.64 8.42
0 >CH- 0.0164 0.002 41 21.74 12.64 29.89 58.36
0 >C< 0.0067 0.0043 27 18.25 46.43 82.23 116.02
0 =CH2< 0.0113 -0.0028 56 18.18 -4.32 -9.63 3.77
0 =CH- 0.0129 -0.0006 46 24.96 8.73 37.97 48.53
0 =C< 0.0117 0.0011 38 24.14 11.14 83.99 92.36
0 =C= 0.0026 0.0028 36 26.15 17.78 142.14 136.7
0 ≡CH 0.0027 -0.0008 46 9.2 -11.18 79.3 77.71
0 ≡C- 0.002 0.0016 37 27.38 64.32 115.51 109.82
Ring groups
0 -CH2- 0.01 0.0025 48 27.15 7.75 -26.8 -3.68
0 >CH- 0.0122 0.0004 38 21.78 19.88 8.67 40.99
0 >C< 0.0042 0.0061 27 21.32 60.15 79.72 87.88
0 =CH- 0.0082 0.0011 41 26.73 8.13 2.09 11.3
0 =C< 0.0143 0.0008 32 31.01 37.02 46.43 54.05
Halogen groups
0 -F 0.0111 -0.0057 27 -0.03 -15.78 -251.92 -247.19
0 -Cl 0.0105 -0.0049 58 38.13 13.55 -71.55 -64.31
0 -Br 0.0133 0.0057 71 66.86 43.43 -29.48 -38.06
0 -I 0.0068 -0.0034 97 93.84 41.69 21.06 5.74
Oxygen groups
0 -OH (alcohol) 0.0741 0.0112 28 92.88 44.45 -208.04 -189.2
0 -OH (phenol) 0.024 0.0184 -25 76.34 82.83 -221.65 -197.37
0 -O- (nonring) 0.0168 0.0015 18 22.42 22.23 -132.22 -105
0 -O- (ring) 0.0098 0.0048 13 31.22 23.05 -138.16 -98.22
0 >C=O (nonring) 0.038 0.0031 62 76.75 61.2 -133.22 -120.5
0 >C=O (ring) 0.0284 0.0028 55 94.97 75.97 -164.5 -126.27
0 O=CH- (aldehyde) 0.0379 0.003 82 72.24 36.9 -162.03 -143.48
0 -COOH (acid) 0.0791 0.0077 89 169.09 155.5 -426.72 -387.87
0 -COO- (ester) 0.0481 0.0005 82 81.1 53.6 -337.92 -301.95
0 =O (other than above) 0.0143 0.0101 36 -10.5 2.08 -247.61 -250.83
Nitrogen groups
1 -NH2 0.0243 0.0109 38 73.23 66.89 -22.02 14.07
0 >NH (non-ring) 0.0295 0.0077 35 50.17 52.66 53.47 89.39
1 >NH (ring) 0.013 0.0114 29 52.82 101.51 31.65 75.61
 0 >N-(nonring) 0.0169 0.0074 9 11.74 48.84 123.34 163.16
0 -N= (nonring) 0.0255 -0.0099 74.6 23.61
2 -N= (ring) 0.0085 0.0076 34 57.55 68.4 55.52 79.93
0 =NH 83.08 68.91 93.7 119.66
0 -CN 0.0496 -0.0101 91 125.66 59.89 88.43 89.22
0 -NO2 0.0437 0.0064 91 152.54 127.24 -66.57 -16.83
Sulfur groups
1 -SH 0.0031 0.0084 63 63.56 20.09 -17.33 -22.99
0 -S- (nonring) 0.0119 0.0049 54 68.78 34.4 41.87 33.12
0 -S- (ring) 0.0019 0.0051 38 52.1 79.93 39.1 27.76

Accentric Factor Estimation

Pc 107.311477566678 atm
Tr 0.63609624
ω 0.490734142177923

Heat Capacity, Ideal Gas

A 53.7300
B 0.0623
C 1.5200E-04
D -1.094E-07

Liquid Viscosity
A -597.82
B -11.202
 91.66 -0.14768 0.000543 -3.15E-07 20.663 37.658 0 0 92.12356
a b c d Hfusion Hvap a b Molecular
Enthalpies Weight
Ideal Gas Heat Capacities Dynamic Viscosity
of Phase Transitions

1.95E+01 -8.08E-03 1.53E-04 -9.67E-08 0.908 2.373 548.29 -1.719 15.03452

-9.09E-01 9.50E-02 -5.44E-05 1.19E-08 2.59 2.226 94.16 -0.199 14.02658
-2.30E+01 2.04E-01 -2.65E-04 1.20E-07 0.749 1.691 -322.15 1.187 13.01864
-6.62E+01 4.27E-01 -6.41E-04 3.01E-07 -1.46 0.636 -573.56 2.307 12.0107
2.36E+01 -3.81E-02 1.72E-04 -1.03E-07 -0.473 1.724 495.01 -1.539 14.02658
-8 1.05E-01 -9.63E-05 3.56E-08 2.691 2.205 82.28 -0.242 13.01864
-2.81E+01 2.08E-01 -3.06E-04 1.46E-07 3.063 2.138 n. a. n. a. 12.0107
2.74E+01 -5.57E-02 1.01E-04 -5.02E-08 4.72 2.661 n. a. n. a. 12.0107
2.45E+01 -2.71E-02 1.11E-04 -6.78E-08 2.322 1.155 n. a. n. a. 13.01864
7.87 2.01E-02 -8.33E-06 1.39E-09 4.151 3.302 n. a. n. a. 12.0107

-6.03 8.54E-02 -8.00E-06 -1.80E-08 0.49 2.398 307.53 -0.798 14.02658

-2.05E+01 1.62E-01 -1.60E-04 6.24E-08 3.243 1.942 -394.29 1.251 13.01864
-9.09E+01 5.57E-01 -9.00E-04 4.69E-07 -1.373 0.644 n. a. n. a. 12.0107
-2.14 5.74E-02 -1.64E-06 -1.59E-08 1.101 2.544 259.65 -0.702 13.01864
-8.25 1.01E-01 -1.42E-04 6.78E-08 2.394 3.059 -245.74 0.912 12.0107

2.65E+01 -9.13E-02 1.91E-04 -1.03E-07 1.398 -0.67 n. a. n. a. 18.9984032

3.33E+01 -9.63E-02 1.87E-04 -9.96E-08 2.515 4.532 625.45 -1.814 35.453
2.86E+01 -6.49E-02 1.36E-04 -7.45E-08 3.603 6.582 738.91 -2.038 79.904
3.21E+01 -6.41E-02 1.26E-04 -6.87E-08 2.724 9.52 809.55 -2.224 126.90447

2.57E+01 -6.91E-02 1.77E-04 -9.88E-08 2.406 16.826 2173.72 -5.057 17.00734

-2.81 1.11E-01 -1.16E-04 4.94E-08 4.49 12.499 3018.17 -7.314 17.00734
2.55E+01 -6.32E-02 1.11E-04 -5.48E-08 1.188 2.41 122.09 -0.386 15.9994
1.22E+01 -1.26E-02 6.03E-05 -3.86E-08 5.879 4.682 440.24 -0.953 15.9994
6.45 6.70E-02 -3.57E-05 2.86E-09 4.189 8.972 340.35 -0.35 28.0101
3.04E+01 -8.29E-02 2.36E-04 -1.31E-07 0 6.645 n. a. n. a. 28.0101
3.09E+01 -3.36E-02 1.60E-04 -9.88E-08 3.197 9.093 740.92 -1.713 29.01804
2.41E+01 4.27E-02 8.04E-05 -6.87E-08 11.051 19.537 1317.23 -2.578 45.01744
2.45E+01 4.02E-02 4.02E-05 -4.52E-08 6.959 9.633 483.88 -0.966 44.0095
6.82 1.96E-02 1.27E-05 -1.78E-08 3.624 5.909 675.24 -1.34 15.9994

2.69E+01 -4.12E-02 1.64E-04 -9.76E-08 3.515 10.788 16.02258

-1.21 7.62E-02 -4.86E-05 1.05E-08 5.099 6.436 15.01464
1.18E+01 -2.30E-02 1.07E-04 -6.28E-08 7.49 6.93 15.01464
-3.11E+01 2.27E-01 -3.20E-04 1.46E-07 4.703 1.896 14.0067
3.335 14.0067
8.83 -3.84E-03 4.35E-05 -2.60E-08 3.649 6.528 14.0067
5.69 -4.12E-03 1.28E-04 -8.88E-08 n. a. 12.169 15.01464
3.65E+01 -7.33E-02 1.84E-04 -1.03E-07 2.414 12.851 26.0174
2.59E+01 -3.74E-03 1.29E-04 -8.88E-08 9.679 16.738 46.0055

3.53E+01 -7.58E-02 1.85E-04 -1.03E-07 2.36 6.884 33.07294

1.96E+01 -5.61E-03 4.02E-05 -2.76E-08 4.13 6.817 32.065
1.67E+01 4.81E-03 2.77E-05 -2.11E-08 1.557 5.984 32.065
 9
No. of
Atoms

4
3
2
1
3
2
1
1
2
1

3
2
1
2
1

1
1
1
1

2
2
1
1
2
2
3
4
3
1

3
2
2
1
1
1
2
2
3

2
1
1