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 Please do not cite the old paper anymore.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: | C8H16O2 |
|
TRIVIAL NAME:
|
4-methyl-2-pentyl acetate
|
|
CAS RN: | 108-84-9 |
STRUCTURE
(FROM
NIST):
|
|
|
InChIKey: | CPIVYSAVIPTCCX-UHFFFAOYSA-N |
|
|
References |
Type |
Notes |
| [mol/(m3Pa)] |
[K] |
|
|
|
| 1.7×10−2 |
|
HSDB (2015) |
V |
|
| 2.0×10−2 |
|
Raventos-Duran et al. (2010) |
Q |
243)
244)
|
| 1.2×10−2 |
|
Raventos-Duran et al. (2010) |
Q |
245)
|
| 1.2×10−2 |
|
Raventos-Duran et al. (2010) |
Q |
246)
|
| 1.1×10−2 |
|
Hilal et al. (2008) |
Q |
|
| 2.2×10−2 |
|
Modarresi et al. (2007) |
Q |
68)
|
| 1.8×10−2 |
|
Yaffe et al. (2003) |
Q |
249)
250)
|
| 3.4×10−2 |
|
Katritzky et al. (1998) |
Q |
|
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
-
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).
-
HSDB: Hazardous Substances Data Bank, TOXicology data NETwork (TOXNET), National Library of Medicine (US), URL https://www.nlm.nih.gov/toxnet/Accessing_HSDB_Content_from_PubChem.html (2015).
-
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).
-
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).
-
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).
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. |
| 243) |
Value from the training dataset. |
| 244) |
Calculated using the GROMHE model. |
| 245) |
Calculated using the SPARC approach. |
| 246) |
Calculated using the HENRYWIN method. |
| 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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