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 Please do not cite the old paper anymore.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: | C8H17COCH3 |
|
CAS RN: | 693-54-9 |
STRUCTURE
(FROM
NIST):
|
|
|
InChIKey: | ZAJNGDIORYACQU-UHFFFAOYSA-N |
|
|
References |
Type |
Notes |
| [mol/(m3Pa)] |
[K] |
|
|
|
| 1.8×10−2 |
|
van Ruth et al. (2002) |
M |
14)
|
| 1.5×10−2 |
|
van Ruth and Villeneuve (2002) |
M |
14)
363)
|
| 1.5×10−2 |
|
van Ruth et al. (2001) |
M |
14)
|
| 2.1×10−2 |
|
Abraham (1984) |
V |
|
| 1.7×10−2 |
|
Yaws (2003) |
X |
259)
|
| 9.2×10−2 |
|
Dupeux et al. (2022) |
Q |
260)
|
| 4.0×10−3 |
|
Gharagheizi et al. (2012) |
Q |
|
| 3.4×10−2 |
|
Hilal et al. (2008) |
Q |
|
| 8.0×10−2 |
|
Modarresi et al. (2007) |
Q |
68)
|
| 2.7×10−2 |
|
Yaffe et al. (2003) |
Q |
249)
273)
|
| 3.1×10−2 |
|
English and Carroll (2001) |
Q |
231)
261)
|
| 1.4×10−1 |
|
Nirmalakhandan et al. (1997) |
Q |
|
| 1.4×10−2 |
|
Yaws et al. (1998) |
? |
|
| 2.1×10−2 |
|
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).
-
Dupeux, T., Gaudin, T., Marteau-Roussy, C., Aubry, J.-M., & Nardello-Rataj, V.: COSMO-RS as an effective tool for predicting the physicochemical properties of fragrance raw materials, Flavour Fragrance J., 37, 106–120, doi:10.1002/FFJ.3690 (2022).
-
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., 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).
-
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).
-
van Ruth, S. M. & Villeneuve, E.: Influence of β-lactoglobulin, pH and presence of other aroma compounds on the air/liquid partition coefficients of 20 aroma compounds varying in functional group and chain length, Food Chem., 79, 157–164, doi:10.1016/S0308-8146(02)00124-3 (2002).
-
van Ruth, S. M., Grossmann, I., Geary, M., & Delahunty, C. M.: Interactions between artificial saliva and 20 aroma compounds in water and oil model systems, J. Agric. Food Chem., 49, 2409–2413, doi:10.1021/JF001510F (2001).
-
van Ruth, S. M., de Vries, G., Geary, M., & Giannouli, P.: Influence of composition and structure of oil-in-water emulsions on retention of aroma compounds, J. Sci. Food Agric., 82, 1028–1035, doi:10.1002/JSFA.1137 (2002).
-
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.: Yaws’ Handbook of Thermodynamic and Physical Properties of Chemical Compounds, Knovel: Norwich, NY, USA, ISBN 1591244447 (2003).
-
Yaws, C. L., Sheth, S. D., & Han, M.: Using solubility and Henry’s law constant data for ketones in water, Pollut. Eng., 30, 44–46 (1998).
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
| 14) |
Value at T = 310 K. |
| 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. |
| 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. |
| 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. |
| 259) |
Value given here as quoted by Dupeux et al. (2022). |
| 260) |
Calculated using the COSMO-RS method. |
| 261) |
Value from the validation dataset. |
| 273) |
Value from the test set. |
| 363) |
Effective Henry's law constants at several pH values are provided by van Ruth and Villeneuve (2002). Here, only the value at pH = 3 is shown. |
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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