=================================== Toluene ====================================

Record Number:
Toluene.txt

CAS Number:
108-88-3

Chemical Abstracts Name:
Toluene

Family:


Empirical Formula:
C7H8

IUPAC Name:
Toluene

Common Name:
Toluene

Structure:
C7H8

Other Names:
Benzene, methyl
Methylbenzene
Toluol





---------------- Constant Values -----------------

Molecular Weight, kg/kmol
92.141
Experimental
Unknown
1
2

Lower Flammability Limit Temperature, K
276.515
Predicted
Unknown

3

Upper Flammability Limit Temperature, K
311.187
Predicted
Unknown

3

Critical Compressibility Factor
0.264
Experimental
Unknown
4
2

Acentric Factor
0.263
Experimental
Unknown
5
2

van der Waals Reduced Volume, m^3/kmol






van der Waals Area, m^2/kmol






Gibbs Energy of Formation of Ideal Gas at 298.15 K and 101325 Pa, J/kmol
1.3488e+08
Predicted
Unknown
6
2

Gibbs Energy of Formation in Standard State at 298.15 K and 101325 Pa, J/kmol
1.13834e+08
Predicted
Unknown
7
2

Radius of Gyration, m
3.472e-10
Experimental
Unknown
1
2

Solubility Parameter at 298.15 K, (J/m^3)^(1/2)
18300
Experimental
Unknown
8
2

Dipole Moment, c*m
1.20083e-30
Experimental
Unknown
9
2

Refractive Index at 298.15 K


Unknown



Critical Temperature, K
591.75
Experimental
< 1%
4
2

Melting Point (1 atm), K
178.18
Experimental
Unknown
1
2

Normal Boiling Point (1 atm), K
383.78
Experimental
Unknown
1
2

Enthalpy of Formation of Ideal gas at 298.15 K and 101325 Pa, J/kmol
5e+07
Experimental
Unknown
10
2

Critical Pressure, Pa
4.108e+06
Experimental
< 1%
4
2

Absolute Entropy of Ideal Gas at 298.15 K and 101325 Pa, J/kmol*K
320660
Experimental
Unknown
10
2

Enthalpy of Fusion at Melting Point, J/kmol
7.927e+06
Predicted
Unknown
11
2

Critical Volume, m^3/kmol
0.316
Experimental
Unknown
4
2

Net Enthalpy of Combustion Standard State (298.15)K), J/kmol
-3.9099e+09
Predicted
Unknown
12
2

Liquid Molar Volume at 298.15 K, m^3/kmol
0.108015
Predicted
Unknown

13

Dielectric Constant






Flash Point, K
280.7
Experimental
< 1%
14
2

Lower Flammability Limit, vol % in air
1.1
Experimental
Unknown
15
3

Upper Flammability Limit, vol % in air
7.1
Experimental
Unknown
15
3

Auto Ignition Termperature, K
753.15
Experimental
Unknown
15
2

Enthalpy of Formation in Standard State at 298.15 K and 101325 Pa, J/kmol
1.201e+07
Experimental
Unknown
10
2

Absolute Entropy in Standard State at 298.15 K and 101325 Pa, J/kmol*K
220960
Experimental
Unknown
10
2

Triple Point Temperature, K






Triple Point Pressure, Pa






Enthalpy or Heat of Sublimation, J/kmol
5.19453e+07
Predicted
Unknown
16
2

---------- Temperature Dependent Values ----------

Heat of Vaporization, J/kmol
17
106
5.10388e+07
0.449079
-0.0662008
0
0
0
178.18
544.41
Predicted
Unknown

Ideal Gas Heat Capacity, J/kmol*K
18
107
44478.6
299485
1370.47
206894
593.6
0
178.18
1500
Predicted
Unknown

Liquid heat Capacity (at 1 atm below normal boiling point, saturation pressure at and above), J/kmol*K
17
100
152561
-171.45
-0.252245
0.00497374
-6.79935e-06
0
178.18
383.78
Predicted
Unknown

Liquid Density (at 1 atm below normal boiling point, saturation pressure at and above), kmol/m^3
17
105
1.50533
0.378126
-2166.74
-1.09997
0
0
178.18
383.78
Experimental
Unknown

Liquid Thermal Conductivity (at 1 atm below normal boiling point, saturation pressure at and above), W/m*K
17
100
1.00024
-0.0114271
5.85732e-05
-1.35157e-07
1.15562e-10
0
178.18
383.78
Experimental
Unknown

Absolute Liquid Viscosity (at 1 atm below normal boiling point, saturation pressure at and above), Pa*s
17
101
-10.4819
1020.63
-0.0747154
-7.01759e-08
0
0
178.18
383.78
Experimental
Unknown

Solid Heat Capacity, J/kmol*K
18
100
23040.2
673.093
-2.32633
0.00818433
-1.09303e-05
0
128.18
178.18
Predicted
Unknown

Solid Density, kmol/m^3
2
100
0
0
0
0
0
0



Unknown

Surface Tension (at 1 atm below normal boiling point, saturation pressure at and above), N/m
17
106
0.057287
0.754753
0.550791
0
0
0
178.18
383.78
Experimental
Unknown

Solid Thermal Conductivity, W/m*K
2
100
0
0
0
0
0
0



Unknown

Solid Vapor Pressure, Pa
18
101
79.6396
-7161.9
-8.31111
2.50708e-16
0
0
128.18
178.18
Predicted
Unknown

Second Virial Coefficient, m^3/kmol
2
100
0
0
0
0
0
0



Unknown

Liquid Vapor Pressure, Pa
17
101
82.6947
-6971.27
-9.06047
6.18776e-06
0
0
178.18
544.41
Predicted
Unknown

Vapor Thermal Conductivity (at 1 atm or below), W/m*K
18
102
148.453
0.393184
2.86376e+07
4.44036e+09
0
0
383.78
791.75
Predicted
Unknown

Vapor Viscosity (at 1 atm or below), Pa*s
19
102
4.10113e-06
0.344547
1099.25
-40032.9
0
0
383.78
791.75
Predicted
Unknown

Notes

1
T.E. Daubert and R.P. Danner. "Physical and Thermodynamic Properties of Pure Chemicals." Hemisphere Publishing Corporation. Washington, DC, USA. Year 1992.

2
Generated by MKSTest on Apr 09, 2020 at 19:54:09.

3
WARNING:  FLAMMABILITY LIMITS ARE DETERMINED AT 298 K AND 1 ATMOSPHERE.  HIGHER TEMPERATURES AND/OR HIGHER PRESSURES WILL LOWER THE LOWER LIMIT AND RAISE THE UPPER LIMIT.

4
Constantine Tsonopoulos and Douglas Ambrose. "Vapor-Liquid Critical Properties of Elements and Compounds. 3. Aromatic Hydrocarbons." Journal of Chemical and Engineering Data. Volume 40, number 3, page 547-558, 1995.

5
D. Ambrose. "Vapour-Liquid Critical Properties." National Physical Laboratory. Great Britain. Number Chem 107, 1980.

6
Estimated using Joback Method [MKS] for the Gibbs Energy of Formation, Vapor at 298K.  Referenced in: Kevin G. Joback and Robert C. Reid. "Estimation of Pure-Component Properties from Group-Contributions." Chemical Engineering Communications. Volume 57, page 233-243, 1987.

7
Estimated using Definition [MKS] for the Gibbs Energy of Formation, Liquid at 298K.  Referenced in: Molecular Knowledge Systems, Inc. "MKS Internal Calculation or Derivation." .

8
Allan F. M. Barton. "Handbook of Solubility Parameters and Other Cohesion Parameters." CRC Press. Boca Raton, Florida, USA. Edition 2, 1991.

9
Ralph D. Nelson, Jr., David R. Lide, Jr. and Arthur A. Maryott. "Selected Values of Electric Dipole Moments for Molecules in the Gas Phase." US Government Printing Office. Washington, DC, USA. Number 10, 1967.

10
Eugene S. Domalski and Elizabeth D. Hearing. "Estimation of the Thermodynamic Properties of C-H-N-O-S-Halogen Compounds at 298.15." Journal of Physical and Chemical Reference Data. Volume 22, number 4, page 805-1159, 1993.

11
Estimated using Joback Method [MKS] for the Enthalpy of Fusion at Tm.  Referenced in: Kevin G. Joback and Robert C. Reid. "Estimation of Pure-Component Properties from Group-Contributions." Chemical Engineering Communications. Volume 57, page 233-243, 1987.

12
Estimated using Enthalpy Difference Calculation [MKS] for the Enthalpy of Combustion at 298K.  Referenced in: Molecular Knowledge Systems, Inc. "MKS Internal Calculation or Derivation." .

13
The volume value was calculated from the parameters regressed for the liquid density.

14
Dianne J. Luning Prak, Sonya Ye, Margaret McLaughlin, Jim S. Cowart and Paul C. Trulove. "Density, Viscosity, Speed of Sound, Bulk Modulus, Surface Tension, and Flash Point of Selected Ternary Mixtures of n-Butylcyclohexane + a Linear Alkane (n-Hexadcane or n-Dodecane) + an Aromatic Compound (Toluene, n-Butylbenzene, or n-Hexylbenzene)." Journal of Chemical and Engineering Data. Volume 62, number 10, page 3452-3472, 2017.

15
Amy B. Spencer and Guy R. Colonna. "Fire Protection Guide to Hazardous Materials." National Fire Protection Association. Quincy, Massachusetts, USA. Edition 13, 2002.

16
Estimated using Goodman + Wilding + Oscarson + Rowley Method [MKS] for the Enthalpy of Sublimation at Tm.  Referenced in: B. T. Goodman, W. V. Wilding, J. L. Oscarson and R. L. Rowley. "Use of the DIPPR Database for the Development of QSPR Correlations: Solid Vapor Pressure and Heat of Sublimation of Organic Compounds." International Journal of Thermophysics. Volume 25, number 2, page 337-350, 2004.

17
Parameters regressed from database data.

18
Parameters regressed from new estimates.

19
Parameters regressed from database estimates.