=================================== n-Hexane ===================================

Record Number:
n-Hexane.txt

CAS Number:
110-54-3

Chemical Abstracts Name:
n-Hexane

Family:


Empirical Formula:
C6H14

IUPAC Name:
n-Hexane

Common Name:
n-Hexane

Structure:
C6H14

Other Names:
Hexane







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

Molecular Weight, kg/kmol
86.177
Experimental
Unknown
1
2

Lower Flammability Limit Temperature, K
246.804
Predicted
Unknown

3

Upper Flammability Limit Temperature, K
278.28
Predicted
Unknown

3

Critical Compressibility Factor
0.264
Experimental
Unknown
4
2

Acentric Factor
0.299
Experimental
Unknown
4
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
1.405e+07
Predicted
Unknown
5
2

Gibbs Energy of Formation in Standard State at 298.15 K and 101325 Pa, J/kmol
-4.14878e+06
Predicted
Unknown
6
2

Radius of Gyration, m
3.769e-10
Experimental
Unknown
1
2

Solubility Parameter at 298.15 K, (J/m^3)^(1/2)
14900
Experimental
Unknown
7
2

Dipole Moment, c*m
0
Experimental
Unknown
1
2

Refractive Index at 298.15 K


Unknown



Critical Temperature, K
507.5
Experimental
Unknown
4
2

Melting Point (1 atm), K
177.79
Experimental
Unknown
8
2

Normal Boiling Point (1 atm), K
341.85
Experimental
Unknown
9
2

Enthalpy of Formation of Ideal gas at 298.15 K and 101325 Pa, J/kmol
-1.6728e+08
Experimental
Unknown
10
2

Critical Pressure, Pa
3.012e+06
Experimental
Unknown
4
2

Absolute Entropy of Ideal Gas at 298.15 K and 101325 Pa, J/kmol*K
388400
Experimental
Unknown
10
2

Enthalpy of Fusion at Melting Point, J/kmol
1.1296e+07
Predicted
Unknown
11
2

Critical Volume, m^3/kmol
0.37
Experimental
Unknown
4
2

Net Enthalpy of Combustion Standard State (298.15)K), J/kmol
-4.16312e+09
Experimental
Unknown
12
2

Liquid Molar Volume at 298.15 K, m^3/kmol
0.132282
Predicted
Unknown

13

Dielectric Constant






Flash Point, K
251.483
Experimental
Unknown
14
2

Lower Flammability Limit, vol % in air
1.1
Experimental
Unknown
14
3

Upper Flammability Limit, vol % in air
7.5
Experimental
Unknown
14
3

Auto Ignition Termperature, K
498.15
Experimental
Unknown
14
2

Enthalpy of Formation in Standard State at 298.15 K and 101325 Pa, J/kmol
-1.9866e+08
Experimental
Unknown
10
2

Absolute Entropy in Standard State at 298.15 K and 101325 Pa, J/kmol*K
296060
Experimental
Unknown
10
2

Triple Point Temperature, K






Triple Point Pressure, Pa






Enthalpy or Heat of Sublimation, J/kmol
5.00203e+07
Predicted
Unknown
15
2

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

Heat of Vaporization, J/kmol
16
106
4.21874e+07
0.291535
0.0799228
0
0
0
177.79
466.9
Predicted
Unknown

Ideal Gas Heat Capacity, J/kmol*K
17
107
77479.9
359838
1369.18
212299
583.48
0
177.79
1500
Predicted
Unknown

Liquid heat Capacity (at 1 atm below normal boiling point, saturation pressure at and above), J/kmol*K
16
100
-1.05102e+06
19225.8
-113.042
0.293268
-0.000279563
0
177.79
341.85
Predicted
Unknown

Liquid Density (at 1 atm below normal boiling point, saturation pressure at and above), kmol/m^3
16
105
1.32667
0.418942
17184.2
-0.00700704
0
0
177.79
341.85
Experimental
Unknown

Liquid Thermal Conductivity (at 1 atm below normal boiling point, saturation pressure at and above), W/m*K
17
100
0.756405
-0.00945837
5.64038e-05
-1.5038e-07
1.46315e-10
0
177.79
341.85
Predicted
Unknown

Absolute Liquid Viscosity (at 1 atm below normal boiling point, saturation pressure at and above), Pa*s
16
101
-6.26682
774.218
-0.852686
4.42432e-06
0
0
177.79
341.85
Predicted
Unknown

Solid Heat Capacity, J/kmol*K
16
100
0
0
0
0
0
0



Unknown

Solid Density, kmol/m^3
17
100
10.657
-0.00465297
-2.68329e-10
1.14241e-12
-1.81857e-15
0
127.79
177.79
Predicted
Unknown

Surface Tension (at 1 atm below normal boiling point, saturation pressure at and above), N/m
16
106
0.0480755
0.780256
0.561786
0
0
0
177.79
341.85
Predicted
Unknown

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



Unknown

Solid Vapor Pressure, Pa
17
101
171.618
-8322.08
-24.5334
7.39346e-05
0
0
127.79
177.79
Predicted
Unknown

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



Unknown

Liquid Vapor Pressure, Pa
16
101
-30.8208
-2913.82
9.3739
-3.27327e-05
0
0
177.79
466.9
Experimental
Unknown

Vapor Thermal Conductivity (at 1 atm or below), W/m*K
17
102
138.929
0.440834
3.21029e+07
3.39639e+09
0
0
341.85
707.5
Predicted
Unknown

Vapor Viscosity (at 1 atm or below), Pa*s
16
102
4.63203e-06
0.273732
608.032
34356.5
0
0
341.85
707.5
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 19:53:34.

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

5
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.

6
Estimated using Definition [MKS] for the Gibbs Energy of Formation, Liquid at 298K.  Referenced in: Molecular Knowledge Systems, Inc. "MKS Internal Calculation or Derivation." .

7
Allan F. M. Barton. "Handbook of Solubility Parameters and Other Cohesion Parameters." CRC Press. Boca Raton, Florida, USA. Edition 2, 1991.

8
Grant F. Carruth and Riki Kobayashi. "Vapor Pressure of Normal Paraffins Ethane through n-Decane from their Triple Points to About 10 mm Hg." Journal of Chemical and Engineering Data. Volume 18, number 2, page 115-126, 1973.

9
Joe Fred Lemons and W. A. Felsing. "The Heats of Vaporization of Some Hexanes." Journal of the American Chemical Society. Volume 65, number 1, page 46-48, 1943.

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
Eugene S. Domalski. "Selected Values of Heats of Combustion and Heats of Formation of Organic Compounds Containing the Elements C, H, N, O, P, and S." Journal of Physical and Chemical Reference Data. Volume 1, number 2, page 221-277, 1972.

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

14
Amy B. Spencer and Guy R. Colonna. "Fire Protection Guide to Hazardous Materials." National Fire Protection Association. Quincy, Massachusetts, USA. Edition 13, 2002.

15
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.

16
Parameters regressed from database data.

17
Parameters regressed from new estimates.