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 Please do not cite the old paper anymore.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: | C3H5Cl3 |
CAS RN: | 96-18-4 |
STRUCTURE
(FROM
NIST):
|
|
InChIKey: | CFXQEHVMCRXUSD-UHFFFAOYSA-N |
|
|
References |
Type |
Notes |
[mol/(m3Pa)] |
[K] |
|
|
|
3.6×10−2 |
3700 |
Burkholder et al. (2019) |
L |
|
3.6×10−2 |
3700 |
Burkholder et al. (2015) |
L |
|
3.3×10−2 |
1900 |
Brockbank (2013) |
L |
|
3.6×10−2 |
3700 |
Staudinger and Roberts (2001) |
L |
|
3.4×10−2 |
3700 |
Staudinger and Roberts (1996) |
L |
|
4.2×10−2 |
7200 |
Hiatt (2013) |
M |
|
2.8×10−2 |
5300 |
Kondoh and Nakajima (1997) |
M |
|
4.4×10−2 |
4000 |
Tancrède and Yanagisawa (1990) |
M |
|
3.3×10−2 |
|
Albanese et al. (1987) |
M |
|
2.9×10−2 |
3500 |
Leighton and Calo (1981) |
M |
|
2.6×10−2 |
|
Mackay et al. (2006b) |
V |
|
2.6×10−2 |
|
Mackay et al. (1993) |
V |
|
3.1×10−2 |
|
Dilling (1977) |
V |
|
2.6×10−2 |
|
Yaws (2003) |
X |
238)
|
2.2×10−2 |
|
Yaws et al. (2005) |
X |
448)
|
1.6×10−2 |
|
Keshavarz et al. (2022) |
Q |
|
5.3×10−3 |
|
Duchowicz et al. (2020) |
Q |
|
2.5×10−2 |
|
Raventos-Duran et al. (2010) |
Q |
243)
244)
|
3.9×10−2 |
|
Raventos-Duran et al. (2010) |
Q |
245)
|
2.0×10−3 |
|
Raventos-Duran et al. (2010) |
Q |
246)
|
2.2×10−2 |
|
Gharagheizi et al. (2010) |
Q |
247)
|
3.9×10−2 |
|
Hilal et al. (2008) |
Q |
|
1.4×10−2 |
|
Modarresi et al. (2007) |
Q |
68)
|
|
4000 |
Kühne et al. (2005) |
Q |
|
2.9×10−2 |
|
Yaffe et al. (2003) |
Q |
249)
250)
|
3.9×10−3 |
|
Katritzky et al. (1998) |
Q |
|
2.9×10−2 |
|
Duchowicz et al. (2020) |
? |
21)
186)
|
|
4100 |
Kühne et al. (2005) |
? |
|
2.6×10−2 |
|
Yaws (1999) |
? |
21)
|
2.9×10−2 |
|
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
-
Albanese, V., Milano, J. C., & Vernet, J. L.: Etude de l’evaporation de quelques hydrocarbures halogenenes de faible masse moleculaire dissous a l’etat de traces dans l’eau, Environ. Technol. Lett., 8, 657–668, doi:10.1080/09593338709384529 (1987).
-
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).
-
Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 18, JPL Publication 15-10, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2015).
-
Burkholder, J. B., Sander, S. P., Abbatt, J., Barker, J. R., Cappa, C., Crounse, J. D., Dibble, T. S., Huie, R. E., Kolb, C. E., Kurylo, M. J., Orkin, V. L., Percival, C. J., Wilmouth, D. M., & Wine, P. H.: Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies, Evaluation No. 19, JPL Publication 19-5, Jet Propulsion Laboratory, Pasadena, URL https://jpldataeval.jpl.nasa.gov (2019).
-
Dilling, W. L.: Interphase transfer processes. II. Evaporation rates of chloro methanes, ethanes, ethylenes, propanes, and propylenes from dilute aqueous solutions. Comparisons with theoretical predictions, Environ. Sci. Technol., 11, 405–409, doi:10.1021/ES60127A009 (1977).
-
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).
-
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).
-
Hiatt, M. H.: Determination of Henry’s law constants using internal standards with benchmark values, J. Chem. Eng. Data, 58, 902–908, doi:10.1021/JE3010535 (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).
-
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).
-
Keshavarz, M. H., Rezaei, M., & Hosseini, S. H.: A simple approach for prediction of Henry’s law constant of pesticides, solvents, aromatic hydrocarbons, and persistent pollutants without using complex computer codes and descriptors, Process Saf. Environ. Prot., 162, 867–877, doi:10.1016/J.PSEP.2022.04.045 (2022).
-
Kondoh, H. & Nakajima, T.: Optimization of headspace cryofocus gas chromatography/mass spectrometry for the analysis of 54 volatile organic compounds, and the measurement of their Henry’s constants, J. Environ. Chem., 7, 81–89, doi:10.5985/JEC.7.81 (1997).
-
Kühne, R., Ebert, R.-U., & Schüürmann, G.: Prediction of the temperature dependency of Henry’s law constant from chemical structure, Environ. Sci. Technol., 39, 6705–6711, doi:10.1021/ES050527H (2005).
-
Leighton, D. T. & Calo, J. M.: Distribution coefficients of chlorinated hydrocarbons in dilute air–water systems for groundwater contamination applications, J. Chem. Eng. Data, 26, 382–385, doi:10.1021/JE00026A010 (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. II of Halogenated Hydrocarbons, CRC/Taylor & Francis Group, doi:10.1201/9781420044393 (2006b).
-
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).
-
Staudinger, J. & Roberts, P. V.: A critical review of Henry’s law constants for environmental applications, Crit. Rev. Environ. Sci. Technol., 26, 205–297, doi:10.1080/10643389609388492 (1996).
-
Staudinger, J. & Roberts, P. V.: A critical compilation of Henry’s law constant temperature dependence relations for organic compounds in dilute aqueous solutions, Chemosphere, 44, 561–576, doi:10.1016/S0045-6535(00)00505-1 (2001).
-
Tancrède, M. V. & Yanagisawa, Y.: An analytical method to determine Henry’s law constant for selected volatile organic compounds at concentrations and temperatures corresponding to tap water use, J. Air Waste Manage. Assoc., 40, 1658–1663, doi:10.1080/10473289.1990.10466813 (1990).
-
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).
-
Yaws, C. L., Narasimhan, P. K., Lou, H. H., & Pike, R. W.: Solubility & Henry’s law constants for chlorinated compounds in water, Chem. Eng., 112, 50–56 (2005).
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. |
186) |
Experimental value, extracted from HENRYWIN. |
238) |
Value given here as quoted by Gharagheizi et al. (2010). |
243) |
Value from the training dataset. |
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. |
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. |
448) |
Value given here as quoted by Hilal et al. (2008). |
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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