When referring to the compilation of Henry's Law Constants, please cite
this publication:
R. Sander: Compilation of Henry's law constants (version 5.0.0) for
water as solvent, Atmos. Chem. Phys., 23, 10901-12440 (2023),
doi:10.5194/acp-23-10901-2023
The publication from 2023 replaces that from 2015,
which is now obsolete. Please do not cite the old paper anymore.
|
| FORMULA: | C6H8 |
|
TRIVIAL NAME:
|
1,4-dihydrobenzene
|
|
CAS RN: | 628-41-1 |
STRUCTURE
(FROM
NIST):
|
|
|
InChIKey: | UVJHQYIOXKWHFD-UHFFFAOYSA-N |
|
|
References |
Type |
Notes |
| [mol/(m3Pa)] |
[K] |
|
|
|
| 1.3×10−3 |
4000 |
Brockbank (2013) |
L |
|
| 1.0×10−3 |
3800 |
Plyasunov and Shock (2000) |
L |
|
| 1.1×10−3 |
|
Mackay et al. (2006a) |
V |
|
| 9.7×10−4 |
|
Mackay et al. (1993) |
V |
|
| 1.0×10−3 |
|
Hilal et al. (2008) |
C |
|
| 4.9×10−4 |
|
Raventos-Duran et al. (2010) |
Q |
244)
272)
|
| 6.2×10−4 |
|
Raventos-Duran et al. (2010) |
Q |
245)
|
| 9.9×10−5 |
|
Raventos-Duran et al. (2010) |
Q |
246)
|
| 8.0×10−4 |
|
Hilal et al. (2008) |
Q |
|
| 5.4×10−4 |
|
Modarresi et al. (2007) |
Q |
68)
|
Data
The first column contains Henry's law solubility constant
at the reference temperature of 298.15 K.
The second column contains the temperature dependence
, also at the
reference temperature.
References
-
Brockbank, S. A.: Aqueous Henry’s law constants, infinite dilution activity coefficients, and water solubility: critically evaluated database, experimental analysis, and prediction methods, Ph.D. thesis, Brigham Young University, USA, URL https://scholarsarchive.byu.edu/etd/3691/ (2013).
-
Hilal, S. H., Ayyampalayam, S. N., & Carreira, L. A.: Air-liquid partition coefficient for a diverse set of organic compounds: Henry’s law constant in water and hexadecane, Environ. Sci. Technol., 42, 9231–9236, doi:10.1021/ES8005783 (2008).
-
Mackay, D., Shiu, W. Y., & Ma, K. C.: Illustrated Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. III of Volatile Organic Chemicals, Lewis Publishers, Boca Raton, ISBN 0873719735 (1993).
-
Mackay, D., Shiu, W. Y., Ma, K. C., & Lee, S. C.: Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals, vol. I of Introduction and Hydrocarbons, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006a).
-
Modarresi, H., Modarress, H., & Dearden, J. C.: QSPR model of Henry’s law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach, Chemosphere, 66, 2067–2076, doi:10.1016/J.CHEMOSPHERE.2006.09.049 (2007).
-
Plyasunov, A. V. & Shock, E. L.: Thermodynamic functions of hydration of hydrocarbons at 298.15K and 0.1MPa, Geochim. Cosmochim. Acta, 64, 439–468, doi:10.1016/S0016-7037(99)00330-0 (2000).
-
Raventos-Duran, T., Camredon, M., Valorso, R., Mouchel-Vallon, C., & Aumont, B.: Structure-activity relationships to estimate the effective Henry’s law constants of organics of atmospheric interest, Atmos. Chem. Phys., 10, 7643–7654, doi:10.5194/ACP-10-7643-2010 (2010).
Type
Table entries are sorted according to reliability of the data, listing
the most reliable type first: L) literature review, M) measured, V)
VP/AS = vapor pressure/aqueous solubility, R) recalculation, T)
thermodynamical calculation, X) original paper not available, C)
citation, Q) QSPR, E) estimate, ?) unknown, W) wrong. See Section 3.1
of Sander (2023) for further details.
Notes
| 68) |
Modarresi et al. (2007) use different descriptors for their calculations. They conclude that a genetic algorithm/radial basis function network (GA/RBFN) is the best QSPR model. Only these results are shown here. |
| 244) |
Calculated using the GROMHE model. |
| 245) |
Calculated using the SPARC approach. |
| 246) |
Calculated using the HENRYWIN method. |
| 272) |
Value from the validation dataset. |
The numbers of the notes are the same as
in Sander (2023). References cited in the notes can be
found here.
|
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