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Section: 5 | Aqueous Solubility and Henry's Law Constants of Organic Compounds |
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John R. Rumble, ed., CRC Handbook of Chemistry and Physics, 102nd Edition (Internet Version 2021), CRC Press/Taylor & Francis, Boca Raton, FL.
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AQUEOUS SOLUBILITY AND HENRY'S LAW CONSTANTS OF ORGANIC COMPOUNDS

The solubility in water of about 1300 organic compounds, including many compounds of environmental interest, is tabulated here. When data are available, values are given at several temperatures between 0 °C and 100 °C. Solids, liquids, and gases are included; additional data on gases can be found in the table “Solubility of Selected Gases in Water” in this section.

Solubility of solids is defined as the concentration of the compound in a solution that is in equilibrium with the solid phase at the specified temperature and one atmosphere pressure. For liquids whose water mixtures separate into two phases, the solubility given here is the concentration of the specified compound in the water-rich phase at equilibrium. In the case of gases (i.e., compounds whose vapor pressure at the specified temperature exceeds one atmosphere) the solubility is defined here as the concentration in the water phase when the partial pressure of the compound above the solution is 101.325 kPa (1 atm). Values for gases are marked with an asterisk.

The solubility values in this table are expressed as mass percent of solute, s = 100w2, where the mass fraction w2 is defined as

w2 = m2/(m1 + m2)

where m2 is the mass of solute and m1 the mass of water. For convenience, the solubility expressed in grams of solute that will dissolve in 1 kilogram of water is tabulated in the adjacent column to mass percent. For compounds with low solubility (e.g., s < 1%), that column is, to a high approximation, numerically identical to the solubility expressed in grams of solute per liter of solution.

The mass fraction w2 is related to other common measures of solubility as follows:

Here, M2 is the molar mass of the solute, M1 = 18.015 g/mol is the molar mass of water, and ρ is the density of the solution in g/mL.

Data have been selected from evaluated sources wherever possible, in particular the IUPAC Solubility Data Series. Many values come from experimental measurements reported in the Journal of Chemical and Engineering Data and the Journal of Chemical Thermodynamics, as well as critical review papers in the Journal of Physical and Chemical Reference Data. The primary source for each value is listed in the column following the solubility values; additional references of interest are sometimes given. Many of the references contain solubility data at other temperatures and pH values and in the presence of other compounds. The user is cautioned that wide variations of data are found in the literature for the lower solubility compounds. The references should be consulted for more information on these compounds.

The table also contains values of the Henry’s Law constant kH, which provides a measure of the partition of a substance between the atmosphere and the aqueous phase. Here, kH is defined as the limit of p2/c2 as the concentration approaches zero, where p2 is the partial pressure of the solute above the solution and c2 is the concentration in the solution at equilibrium (other formulations of Henry’s Law are often used (see Ref. 5, and especially Ref. 128). The values of kH listed here are based on direct experimental measurement whenever available, but many of them are simply calculated as the ratio of the pure compound vapor pressure to the solubility. This approximation is reliable only for compounds of very low solubility. In fact, values of kH found in the literature frequently differ by a factor of two or three, and variations over an order of magnitude are not unusual (Refs. 5, 128, and 129). Therefore, the data given here should be taken only as a rough indication of the true Henry’s Law constant, which is difficult to measure precisely. Refs. 128 and 129 have a more complete compilation of measured and calculated Henry's Law constants.

All values of kH refer to 25 °C. If the vapor pressure of the compound at 25 °C is greater than one atmosphere, it can be assumed that the kH value has been calculated as 101.325/c2. The source of the Henry’s Law data is given in the last column. The air-water partition coefficient (i.e., ratio of air concentration to water concentration when both are expressed in the same units) is equal to kH/RT or kH/2.48 in the units used here.

The definitions of the columns of the table are as follows.

Column heading
 Definition
Name Compound name, listed alphabetically by systematic name
Mol. form. Molecular formula of compound in Hill Order
CAS Reg. No. Chemical Abstracts Service Registry Number
Mol. wt. Molecular weight of the compound; calculated with 2009 IUPAC values
t/°C Temperature of measurement
s/mass% Solubility of compound in water, in units of mass percent
s/g kg-1 H2O Solubility of compound in water, in units of g kg-1 H2O
Ref. Reference number for solubility data
kH/kPa m3 mol-1 Henry's Law constant, kH, in units of kPa m3 mol-1
Ref. Reference number for Henry's Law constant, kH

We acknowledge Rolf Sander and Jennifer E. Searles for their help with updating the Henry's Law constant data.

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Aqueous Solubility and Henry's Law Constants for Organic Compounds



NameMol. form.CAS Reg. No.Mol. wt.t/ºCs/mass%s/g kg-1 H2ORef.kH/kPa m3 mol-1Ref.
Continued on next page...
AcenaphtheneC12H1083-32-9154.20700.000150.00154
AcenaphtheneC12H1083-32-9154.207250.0003800.00380220.0143112
AcenaphtheneC12H1083-32-9154.207500.000920.00924
AcenaphthyleneC12H8208-96-8152.192200.00160.016280.010112
AcephateC4H10NO3PS30560-19-1183.16620≈28≈39040
AcetamideC2H5NO60-35-559.0672040.868910
AcetanilideC8H9NO103-84-4135.163200.525.227
AcetanilideC8H9NO103-84-4135.163702.72827
AcetazolamideC4H6N4O3S259-66-5222.246300.101.040
AcetohexamideC15H20N2O4S968-81-0324.396370.00130.01340
AcetonitrileC2H3N75-05-841.052-1031.746439
AcetonitrileC2H3N75-05-841.052-340.568139
AcetophenoneC8H8O98-86-2120.149200.676.7840.00091124
AcetophenoneC8H8O98-86-2120.149500.818.284
AcetophenoneC8H8O98-86-2120.149801.1611.784
AcetyleneC2H274-86-226.037250.1081.0819
2-(Acetyloxy)benzoic acidC9H8O450-78-2180.1580.252.527
2-(Acetyloxy)-5-bromobenzoic acidC9H7BrO41503-53-3259.0540.070.730
AcridineC13H9N260-94-6179.217250.004660.04666

  • *Indicates a value of s for a gas at a partial pressure of 101.325 kPa (1 atm) in equilibrium with the solution.


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