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 Please do not cite the old paper anymore.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: | C7H16 |
TRIVIAL NAME:
|
isoheptane
|
CAS RN: | 591-76-4 |
STRUCTURE
(FROM
NIST):
|
|
InChIKey: | GXDHCNNESPLIKD-UHFFFAOYSA-N |
|
|
References |
Type |
Notes |
[mol/(m3Pa)] |
[K] |
|
|
|
2.9×10−6 |
|
Brockbank (2013) |
L |
|
2.9×10−6 |
|
Plyasunov and Shock (2000) |
L |
|
2.9×10−6 |
|
Mackay and Shiu (1981) |
L |
|
1.9×10−5 |
-3600 |
Hansen et al. (1993) |
M |
282)
283)
|
2.9×10−6 |
|
Duchowicz et al. (2020) |
V |
187)
|
2.9×10−6 |
|
Mackay et al. (2006a) |
V |
|
2.9×10−6 |
|
Mackay et al. (1993) |
V |
|
2.9×10−6 |
|
Eastcott et al. (1988) |
V |
|
2.9×10−6 |
|
Yaws (2003) |
X |
238)
|
1.7×10−4 |
|
Duchowicz et al. (2020) |
Q |
|
4.7×10−5 |
|
Wang et al. (2017) |
Q |
81)
239)
|
3.2×10−6 |
|
Wang et al. (2017) |
Q |
81)
240)
|
1.7×10−5 |
|
Wang et al. (2017) |
Q |
81)
241)
|
3.2×10−6 |
|
Gharagheizi et al. (2012) |
Q |
|
4.9×10−6 |
|
Raventos-Duran et al. (2010) |
Q |
244)
272)
|
3.9×10−6 |
|
Raventos-Duran et al. (2010) |
Q |
245)
|
3.9×10−6 |
|
Raventos-Duran et al. (2010) |
Q |
246)
|
3.3×10−6 |
|
Gharagheizi et al. (2010) |
Q |
247)
|
3.7×10−6 |
|
Hilal et al. (2008) |
Q |
|
5.2×10−6 |
|
Modarresi et al. (2007) |
Q |
68)
|
2.8×10−6 |
|
Modarresi et al. (2005) |
Q |
248)
|
2.9×10−6 |
|
Yaffe et al. (2003) |
Q |
249)
250)
|
3.4×10−6 |
|
Yao et al. (2002) |
Q |
230)
|
1.3×10−5 |
|
Katritzky et al. (1998) |
Q |
|
5.2×10−6 |
|
Nirmalakhandan et al. (1997) |
Q |
|
2.9×10−6 |
|
Yaws (1999) |
? |
21)
|
2.9×10−6 |
|
Yaws and Yang (1992) |
? |
21)
|
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).
-
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).
-
Eastcott, L., Shiu, W. Y., & Mackay, D.: Environmentally relevant physical-chemical properties of hydrocarbons: A review of data and development of simple correlations, Oil Chem. Pollut., 4, 191–216, doi:10.1016/S0269-8579(88)80020-0 (1988).
-
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).
-
Hansen, K. C., Zhou, Z., Yaws, C. L., & Aminabhavi, T. M.: Determination of Henry’s law constants of organics in dilute aqueous solutions, J. Chem. Eng. Data, 38, 546–550, doi:10.1021/JE00012A017 (1993).
-
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).
-
Mackay, D. & Shiu, W. Y.: A critical review of Henry’s law constants for chemicals of environmental interest, J. Phys. Chem. Ref. Data, 10, 1175–1199, doi:10.1063/1.555654 (1981).
-
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.: Henry’s law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energy, SAR QSAR Environ. Res., 16, 461–482, doi:10.1080/10659360500319869 (2005).
-
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).
-
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).
-
Wang, C., Yuan, T., Wood, S. A., Goss, K.-U., Li, J., Ying, Q., & Wania, F.: Uncertain Henry’s law constants compromise equilibrium partitioning calculations of atmospheric oxidation products, Atmos. Chem. Phys., 17, 7529–7540, doi:10.5194/ACP-17-7529-2017 (2017).
-
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).
-
Yao, X., aand X. Zhang, M. L., Hu, Z., & Fan, B.: Radial basis function network-based quantitative structure-property relationship for the prediction of Henry’s law constant, Anal. Chim. Acta, 462, 101–117, doi:10.1016/S0003-2670(02)00273-8 (2002).
-
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. |
81) |
Value at T = 288 K. |
187) |
Estimation based on the quotient between vapor pressure and water solubility, extracted from HENRYWIN. |
230) |
Yao et al. (2002) compared two QSPR methods and found that radial basis function networks (RBFNs) are better than multiple linear regression. In their paper, they provide neither a definition nor the unit of their Henry's law constants. Comparing the values with those that they cite from Yaws (1999), it is assumed that they use the variant Hvpx and the unit atm. |
238) |
Value given here as quoted by Gharagheizi et al. (2010). |
239) |
Calculated using linear free energy relationships (LFERs). |
240) |
Calculated using SPARC Performs Automated Reasoning in Chemistry (SPARC). |
241) |
Calculated using COSMOtherm. |
244) |
Calculated using the GROMHE model. |
245) |
Calculated using the SPARC approach. |
246) |
Calculated using the HENRYWIN method. |
247) |
Calculated using a combination of a group contribution method and neural networks. |
248) |
Modarresi et al. (2005) use different descriptors for the QSPR models. They conclude that their "COSA" method and the artificial neural network (ANN) are best. However, as COSA is not ideal for hydrocarbons with low solubility, only results obtained with ANN are shown here. |
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. |
272) |
Value from the validation dataset. |
282) |
The same data were also published in Hansen et al. (1995). |
283) |
Hansen et al. (1993) found that the solubility of 2-methylhexane increases with temperature. |
The numbers of the notes are the same as
in Sander (2023). References cited in the notes can be
found here.
|
* * *
Search Henry's Law Database
* * *
Convert Henry's Law Constants
* * *
|