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 Please do not cite the old paper anymore.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: | C5H11Br |
|
CAS RN: | 110-53-2 |
STRUCTURE
(FROM
NIST):
|
|
|
InChIKey: | YZWKKMVJZFACSU-UHFFFAOYSA-N |
|
|
References |
Type |
Notes |
| [mol/(m3Pa)] |
[K] |
|
|
|
| 5.0×10−4 |
|
Duchowicz et al. (2020) |
V |
187)
|
| 4.7×10−4 |
|
Abraham (1984) |
V |
|
| 5.6×10−4 |
|
Yaws (2003) |
X |
238)
|
| 1.2×10−3 |
|
Duchowicz et al. (2020) |
Q |
|
| 6.1×10−4 |
|
Gharagheizi et al. (2012) |
Q |
|
| 5.1×10−4 |
|
Gharagheizi et al. (2010) |
Q |
247)
|
| 1.8×10−3 |
|
Hilal et al. (2008) |
Q |
|
| 6.5×10−4 |
|
Modarresi et al. (2007) |
Q |
68)
|
| 5.1×10−4 |
|
Yaffe et al. (2003) |
Q |
249)
250)
|
| 4.6×10−4 |
|
English and Carroll (2001) |
Q |
231)
232)
|
| 5.1×10−4 |
|
Katritzky et al. (1998) |
Q |
|
| 8.0×10−4 |
|
Nirmalakhandan et al. (1997) |
Q |
|
| 5.6×10−4 |
|
Yaws (1999) |
? |
21)
|
| 5.0×10−4 |
|
Yaws and Yang (1992) |
? |
21)
|
| 4.7×10−4 |
|
Abraham et al. (1990) |
? |
|
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
-
Abraham, M. H.: Thermodynamics of solution of homologous series of solutes in water, J. Chem. Soc. Faraday Trans. 1, 80, 153–181, doi:10.1039/F19848000153 (1984).
-
Abraham, M. H., Whiting, G. S., Fuchs, R., & Chambers, E. J.: Thermodynamics of solute transfer from water to hexadecane, J. Chem. Soc. Perkin Trans. 2, pp. 291–300, doi:10.1039/P29900000291 (1990).
-
Duchowicz, P. R., Aranda, J. F., Bacelo, D. E., & Fioressi, S. E.: QSPR study of the Henry’s law constant for heterogeneous compounds, Chem. Eng. Res. Des., 154, 115–121, doi:10.1016/J.CHERD.2019.12.009 (2020).
-
English, N. J. & Carroll, D. G.: Prediction of Henry’s law constants by a quantitative structure property relationship and neural networks, J. Chem. Inf. Comput. Sci., 41, 1150–1161, doi:10.1021/CI010361D (2001).
-
Gharagheizi, F., Abbasi, R., & Tirandazi, B.: Prediction of Henry’s law constant of organic compounds in water from a new group-contribution-based model, Ind. Eng. Chem. Res., 49, 10 149–10 152, doi:10.1021/IE101532E (2010).
-
Gharagheizi, F., Eslamimanesh, A., Mohammadi, A. H., & Richon, D.: Empirical method for estimation of Henry’s law constant of non-electrolyte organic compounds in water, J. Chem. Thermodyn., 47, 295–299, doi:10.1016/J.JCT.2011.11.015 (2012).
-
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).
-
Katritzky, A. R., Wang, Y., Sild, S., Tamm, T., & Karelson, M.: QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients, J. Chem. Inf. Comput. Sci., 38, 720–725, doi:10.1021/CI980022T (1998).
-
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).
-
Nirmalakhandan, N., Brennan, R. A., & Speece, R. E.: Predicting Henry’s law constant and the effect of temperature on Henry’s law constant, Wat. Res., 31, 1471–1481, doi:10.1016/S0043-1354(96)00395-8 (1997).
-
Yaffe, D., Cohen, Y., Espinosa, G., Arenas, A., & Giralt, F.: A fuzzy ARTMAP-based quantitative structure-property relationship (QSPR) for the Henry’s law constant of organic compounds, J. Chem. Inf. Comput. Sci., 43, 85–112, doi:10.1021/CI025561J (2003).
-
Yaws, C. L.: Chemical Properties Handbook, McGraw-Hill, Inc., ISBN 0070734011 (1999).
-
Yaws, C. L.: Yaws’ Handbook of Thermodynamic and Physical Properties of Chemical Compounds, Knovel: Norwich, NY, USA, ISBN 1591244447 (2003).
-
Yaws, C. L. & Yang, H.-C.: Henry’s law constant for compound in water, in: Thermodynamic and Physical Property Data, edited by Yaws, C. L., pp. 181–206, Gulf Publishing Company, Houston, TX, ISBN 0884150313 (1992).
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
| 21) |
Several references are given in the list of Henry's law constants but not assigned to specific species. |
| 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. |
| 187) |
Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN. |
| 231) |
English and Carroll (2001) provide several calculations. Here, the preferred value with explicit inclusion of hydrogen bonding parameters from a neural network is shown. |
| 232) |
Value from the training dataset. |
| 238) |
Value given here as quoted by Gharagheizi et al. (2010). |
| 247) |
Calculated using a combination of a group contribution method and neural networks. |
| 249) |
Yaffe et al. (2003) present QSPR results calculated with the fuzzy ARTMAP (FAM) and with the back-propagation (BK-Pr) method. They conclude that FAM is better. Only the FAM results are shown here. |
| 250) |
Value from the training set. |
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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