MOSCED
is a thermodynamic model for the estimation of limiting activity coefficient

Activity coefficient

An activity coefficient is a factor used in thermodynamics to account for deviations from ideal behaviour in a mixture of chemical substances. In an ideal mixture, the interactions between each pair of chemical species are the same and, as a result, properties of the mixtures can be expressed...

s (also known as activity coefficient at infinite dilution). From a historical point of view MOSCED can be regarded as an improved modification of the Hansen method and the Hildebrand

Hildebrand solubility parameter

The Hildebrand solubility parameter provides a numerical estimate of the degree of interaction between materials, and can be a good indication of solubility, particularly for non polar materials such as many polymers...

 solubility model. The first publication is from 1984 and a major revision of parameters has been done 2005. This revised version is described here.

Basic Principle

MOSCED uses component-specific parameters describing electronic properties of a compound. These five properties are partly derived from experimental values and partly fitted to experimental data. In addition to the five electronic properties the model uses the molar volume for every component.

These parameters are then entered in several equations to obtain the limiting activity coefficient of an infinitely diluted solute in a solvent. These equations have further parameters which have been found empirically.

The authors found an average absolute deviation of 10.6% against their database of experimental data. The database contains limiting activity coefficients of binary systems of non-polar, polar and hydrogen compounds, but no water. As can be seen in the deviation chart, the systems with water deviate significantly.

Equations

,
,








with

Parameter	Description
ν	Molar liquid volume
λ	Dispersion parameter
q	Induction parameter
τ	Polarity parameter
α	Hydrogen-bond acidity parameter
β	Hydrogen-bond basicity parameter
ξ and ψ	Asymmetry factors
d12	Combinatorial term (modified Flory-Huggins)
Index 1	Solvent Solvent A solvent is a liquid, solid, or gas that dissolves another solid, liquid, or gaseous solute, resulting in a solution that is soluble in a certain volume of solvent at a specified temperature...
Index 2	Solute Solute Solute may refer to:* Solute, UMIK or UBOOK desolving in a substance,forming INT/INTY* Solute , a group of Paleozoic echinoderms...

The activity coefficient of the solute and solvent can be extended to other concentrations by applying the principle of the Margules equation

Margules activity model

-Introduction:Max Margules introduced in 1895 a simple thermodynamic model for the excess Gibbs free energy of a liquid mixture.After Lewis had introduced the concept of the activity coefficient, the model could be used to derive an expression for the activity coefficients \gamma_iof a compound i...

. This gives:





where



is the volume fraction and the mole fraction of compound i.
The activity coefficient of the solvent is calculated with same equations, but interchanging indices 1 and 2.

Model Parameters

The model uses five component specific properties to characterize the interaction forces between a solute and its solvent. Some of these properties are derived from other known component properties and some are fitted to experimental data obtained from data banks.

Liquid Molar Volume

The molar liquid volume

Volume

Volume is the quantity of three-dimensional space enclosed by some closed boundary, for example, the space that a substance or shape occupies or contains....

 ν is given in cm³/mol and assumed to be temperature-independent.

Dispersion Parameter

The disperson parameter λ describes the polarizability

Polarizability

Polarizability is the measure of the change in a molecule's electron distribution in response to an applied electric field, which can also be induced by electric interactions with solvents or ionic reagents. It is a property of matter...

 of a molecule.

Induction parameter

The induction parameter q describes the effects of induced dipoles (induced by fixed dipoles).
For structures with an aromatic ring the value is set to 0.9, for aliphatic rings and chains this value is set on 1.
For some compounds the q-parameter is optimized between 0.9 and 1 (e.g. hexene, octene).

Acidity and Basicity parameters

These parameters describe the effects of hydrogen-bonding during solving and association.

Parameter Table

Name	ν	λ	τ	q	α	β
propane Propane Propane is a three-carbon alkane with the molecular formula , normally a gas, but compressible to a transportable liquid. A by-product of natural gas processing and petroleum refining, it is commonly used as a fuel for engines, oxy-gas torches, barbecues, portable stoves, and residential central...	75.7	13.10	0.00	1.00	0.00	0.00
1-phenyl-1-butanone	145.2	16.46	4.98	1.00	0.88	6.54
butane Butane Butane is a gas with the formula C4H10 that is an alkane with four carbon atoms. The term may refer to any of two structural isomers, or to a mixture of them: in the IUPAC nomenclature, however, butane refers only to the unbranched n-butane isomer; the other one being called "methylpropane" or...	96.5	13.70	0.00	1.00	0.00	0.00
acetophenone Acetophenone Acetophenone is the organic compound with the formula C6H5CCH3. It is the simplest aromatic ketone. This colourless, viscous liquid is a precursor to useful resins and fragrances.-Production:Acetophenone can be obtained by a variety of methods...	117.4	16.16	6.50	0.90	1.71	7.12
pentane Pentane Pentane is an organic compound with the formula C5H12 — that is, an alkane with five carbon atoms. The term may refer to any of three structural isomers, or to a mixture of them: in the IUPAC nomenclature, however, pentane means exclusively the n-pentane isomer; the other two being called...	116.0	14.40	0.00	1.00	0.00	0.00
epsilon-caprolactone	106.8	16.42	9.65	1.00	0.43	13.06
isopentane Isopentane Isopentane, C5H12, also called methylbutane or 2-methylbutane, is a branched-chain alkane with five carbon atoms. Isopentane is an extremely volatile and extremely flammable liquid at room temperature and pressure. The normal boiling point is just a few degrees above room temperature and...	117.1	13.87	0.00	1.00	0.00	0.00
dichloromethane Dichloromethane Dichloromethane is an organic compound with the formula CH2Cl2. This colorless, volatile liquid with a moderately sweet aroma is widely used as a solvent. Although it is not miscible with water, it is miscible with many organic solvents...	64.4	15.94	6.23	0.96	3.98	0.92
cyclopentane Cyclopentane Cyclopentane is a highly flammable alicyclic hydrocarbon with chemical formula 510 and CAS number 287-92-3, consisting of a ring of five carbon atoms each bonded with two hydrogen atoms above and below the plane. It occurs as a colorless liquid with a petrol-like odor. Its melting point is −94 °C...	94.6	16.55	0.00	1.00	0.00	0.00
chloroform Chloroform Chloroform is an organic compound with formula CHCl3. It is one of the four chloromethanes. The colorless, sweet-smelling, dense liquid is a trihalomethane, and is considered somewhat hazardous...	80.5	15.61	4.50	0.96	5.80	0.12
hexane Hexane Hexane is a hydrocarbon with the chemical formula C6H14; that is, an alkane with six carbon atoms.The term may refer to any of four other structural isomers with that formula, or to a mixture of them. In the IUPAC nomenclature, however, hexane is the unbranched isomer ; the other four structures...	131.4	14.90	0.00	1.00	0.00	0.00
carbon tetrachloride Carbon tetrachloride Carbon tetrachloride, also known by many other names is the organic compound with the formula CCl4. It was formerly widely used in fire extinguishers, as a precursor to refrigerants, and as a cleaning agent...	97.1	16.54	1.82	1.01	1.25	0.64
cyclohexane Cyclohexane Cyclohexane is a cycloalkane with the molecular formula C6H12. Cyclohexane is used as a nonpolar solvent for the chemical industry, and also as a raw material for the industrial production of adipic acid and caprolactam, both of which being intermediates used in the production of nylon...	108.9	16.74	0.00	1.00	0.00	0.00
1,1-dichloroethane 1,1-Dichloroethane 1,1-Dichloroethane is a chlorinated hydrocarbon. It is a colorless oily liquid with a chloroform-like odor. It is not easily soluble in water, but miscible with most organic solvents....	84.7	16.77	6.22	0.92	3.28	1.56
methylcyclopentane Methylcyclopentane Methylcyclopentane is an organic compound with the chemical formula CH3C5H9. It is one of the important benzene precursors that can react in refinery processes to form benzene....	113.0	16.10	0.00	1.00	0.00	0.00
1,2-dichloroethane 1,2-Dichloroethane The chemical compound 1,2-dichloroethane, commonly known by its old name of ethylene dichloride , is a chlorinated hydrocarbon, mainly used to produce vinyl chloride monomer , the major precursor for PVC production. It is a colourless liquid with a chloroform-like odour...	79.4	16.60	6.58	0.94	2.42	1.34
3-methylpentane 3-Methylpentane 3-Methylpentane is a branched-chain alkane with the molecular formula C6H14. It is a structural isomer of hexane composed of a methyl group bonded to the third carbon atom in a pentane chain. It is of similar structure to the isomeric 2-methylpentane, which has the methyl group located on the...	130.4	14.68	0.00	1.00	0.00	0.00
1,1,1-trichloroethane 1,1,1-Trichloroethane The organic compound 1,1,1-trichloroethane, also known as methyl chloroform, is a chloroalkane. This colourless, sweet-smelling liquid was once produced industrially in large quantities for use as a solvent...	100.3	16.54	3.15	1.01	1.05	0.85
2-methylpentane 2-Methylpentane 2-Methylpentane is a branched-chain alkane with the molecular formula C6H14. It is a structural isomer of hexane composed of a methyl group bonded to the second carbon atom in a pentane chain. It is of similar structure to one of its isomers, 3-methylpentane, which has the methyl group located on...	132.9	14.40	0.00	1.00	0.00	0.00
trichloroethylene Trichloroethylene The chemical compound trichloroethylene is a chlorinated hydrocarbon commonly used as an industrial solvent. It is a clear non-flammable liquid with a sweet smell. It should not be confused with the similar 1,1,1-trichloroethane, which is commonly known as chlorothene.The IUPAC name is...	90.1	17.19	2.96	1.00	2.07	0.21
2,3-dimethylbutane 2,3-Dimethylbutane 2,3-Dimethylbutane, also known as diisopropyl, is an isomer of hexane. It has the chemical formula 2CHCH2 It is a colorless liquid which boils at 57.9 °C....	131.2	14.30	0.00	1.00	0.00	0.00
1-chlorobutane 1-Chlorobutane 1-Chlorobutane is an alkyl halide with the chemical formula C4H9Cl. It reacts with lithium metal to give n-butyllithium:...	105.1	15.49	3.38	1.00	0.11	1.17
2,2-dimethylbutane 2,2-Dimethylbutane 2,2-Dimethylbutane, trivially known as neohexane, is an organic compound with formula C6H14 or 3-C-CH2-CH3. It is therefore an alkane, indeed the most compact and branched of the hexane isomers — the only one with a quaternary carbon and a butane backbone.-See also:*methylbutane...	133.7	13.77	0.00	1.00	0.00	0.00
chlorobenzene Chlorobenzene Chlorobenzene is an aromatic organic compound with the chemical formula C6H5Cl. This colorless, flammable liquid is a common solvent and a widely used intermediate in the manufacture of other chemicals.-Uses:...	102.3	16.72	4.17	0.89	0.00	2.50
heptane Heptane n-Heptane is the straight-chain alkane with the chemical formula H3C5CH3 or C7H16. When used as a test fuel component in anti-knock test engines, a 100% heptane fuel is the zero point of the octane rating scale...	147.0	15.20	0.00	1.00	0.00	0.00
bromoethane Bromoethane Bromoethane, also known as ethyl bromide, is a chemical compound of the haloalkanes group. It is abbreviated by chemists as EtBr. This volatile compound has an ether-like odour.-Preparation:...	75.3	15.72	4.41	1.00	0.22	1.56
methylcyclohexane Methylcyclohexane Methylcyclohexane is a colourless liquid with a faint benzene-like odour. Its molecular formula is C7H14. Methylcyclohexane is used in organic synthesis and as a solvent for cellulose ethers. It is a component of jet fuel and is also a component of correction fluids.-Structure:Monosubstituted...	128.2	16.06	0.00	1.00	0.00	0.00
bromobenzene	105.6	17.10	4.29	0.89	0.00	3.13
cycloheptane Cycloheptane Cycloheptane is a cycloalkane with the molecular formula C7H14. Cycloheptane is used as a nonpolar solvent for the chemical industry and as an intermediate in the manufacture of chemicals and pharmaceutical drugs. It may be derived by Clemmensen reduction from cycloheptanone. Cycloheptane vapour is...	121.7	17.20	0.00	1.00	0.00	0.00
iodomethane Iodomethane Methyl iodide, also called iodomethane, and commonly abbreviated "MeI", is the chemical compound with the formula CH3I. It is a dense, colorless, volatile liquid. In terms of chemical structure, it is related to methane by replacement of one hydrogen atom by an atom of iodine. It is naturally...	62.7	19.13	4.21	1.00	1.16	0.83
3-methylhexane 3-Methylhexane 3-Methylhexane is a branched hydrocarbon. It is one of the isomers of heptane....	146.4	14.95	0.00	1.00	0.00	0.00
diiodomethane Diiodomethane Diiodomethane or methylene iodide, commonly abbreviated "MI", is a liquid organoiodine compound. It is insoluble in water, but soluble in ether and alcohol. It has a relatively high refractive index of 1.741, and a surface tension of 0.0508 N·m−1...	81.0	21.90	5.19	1.00	2.40	2.08
2,2-dimethylpentane	148.9	14.26	0.00	1.00	0.00	0.00
iodoethane	93.6	17.39	3.58	1.00	0.51	1.96
2,4-dimethylpentane	150.0	14.29	0.00	1.00	0.00	0.00
acetonitrile Acetonitrile Acetonitrile is the chemical compound with formula . This colourless liquid is the simplest organic nitrile. It is produced mainly as a byproduct of acrylonitrile manufacture...	52.9	13.78	11.51	1.00	3.49	8.98
2,3,4-trimethylpentane 2,3,4-Trimethylpentane 2,3,4-Trimethylpentane is a branched alkane. It is one of the isomers of octane.-External links:* at rdchemicals.com* at chemicalbook.com* at environmentalchemistry.com* at lookchem.com...	159.5	14.94	0.00	1.00	0.00	0.00
propanenitrile Propanenitrile Propanenitrile, Propionitrile or ethyl cyanide, is a nitrile with the molecular formula C2H5CN. It is a clear liquid with an ethereal, sweet odor.-Production:...	70.9	14.95	9.82	1.00	1.08	6.83
octane Octane Octane is a hydrocarbon and an alkane with the chemical formula C8H18, and the condensed structural formula CH36CH3. Octane has many structural isomers that differ by the amount and location of branching in the carbon chain...	163.4	15.40	0.00	1.00	0.00	0.00
butanenitrile	87.9	14.95	8.27	1.00	0.00	8.57
2,2,4-trimethylpentane 2,2,4-Trimethylpentane 2,2,4-Trimethylpentane, also known as isooctane, iso-octane, is an organic compound with the formula 3CCH2CH2. It is one of several isomers of octane . This particular isomer is the standard for 100 point on the octane rating scale...	165.5	14.08	0.00	1.00	0.00	0.00
benzonitrile Benzonitrile Benzonitrile is the chemical compound with the formula C6H5CN, abbreviated PhCN. This aromatic organic compound is colourless, with a sweet almond odour. It is prepared by the dehydration of benzamide, or by the reaction of sodium cyanide with bromobenzene....	103.0	15.43	8.21	0.90	0.15	7.41
ethylcyclohexane	143.0	16.34	0.00	1.00	0.00	0.00
glutaronitrile Glutaronitrile Glutaronitrile, also pentanedinitrile, is a nitrile, with formula C3H62.-External links:*...	95.8	15.12	12.59	1.00	3.76	9.11
cyclooctane Cyclooctane Cyclooctane is a cycloalkane with the molecular formula 8. It is a simple colourless hydrocarbon, but it is often a reference compound for saturated eight-membered ring compounds in general.- Conformation :...	134.9	17.41	0.00	1.00	0.00	0.00
nitromethane Nitromethane Nitromethane is an organic compound with the chemical formula . It is the simplest organic nitro compound. It is a slightly viscous, highly polar liquid commonly used as a solvent in a variety of industrial applications such as in extractions, as a reaction medium, and as a cleaning solvent...	54.1	13.48	12.44	1.00	4.07	4.01
2,5-dimethylhexane 2,5-Dimethylhexane 2,5-Dimethylhexane is a branched alkane used in the aviation industry in low revolutions per minute helicopters. As an isomer of octane, the boiling point is very close to that of octane, but can in pure form be slightly lower. 2,5-Dimethylhexane is moderately toxic....	165.6	14.74	0.00	1.00	0.00	0.00
nitroethane Nitroethane Nitroethane is an organic compound having the chemical formula C2H5NO2. Similar in many regards to nitromethane, nitroethane is an oily liquid at standard temperature and pressure. Pure nitroethane is colourless and has a fruity odor.- Preparation :...	72.0	14.68	9.96	1.00	1.19	4.72
nonane Nonane Nonane is a linear alkane hydrocarbon with the chemical formula C9H20.Nonane has 35 structural isomers. Tripropylene is a mixture of three specific isomers of nonane.Its substituent form is nonyl. Its cycloalkane counterpart is cyclononane, ....	179.6	15.60	0.00	1.00	0.00	0.00
1-nitropropane	89.5	15.17	8.62	1.00	0.28	5.83
decane Decane Decane is an alkane hydrocarbon with the chemical formula CH38CH3.75 structural isomers of decane exist, all of which are flammable liquids. Decane is one of the components of gasoline . Like other alkanes, it is nonpolar and therefore will not dissolve in polar liquids such as water...	195.8	15.70	0.00	1.00	0.00	0.00
2-nitropropane	90.6	14.60	8.30	1.00	0.55	3.43
dodecane Dodecane Dodecane is a liquid alkane hydrocarbon with the chemical formula CH310CH3 , an oily liquid of the paraffin series. It has 355 isomers....	228.6	16.00	0.00	1.00	0.00	0.00
nitrobenzene Nitrobenzene Nitrobenzene is an organic compound with the chemical formula C6H5NO2. It is a water-insoluble pale yellow oil with an almond-like odor. It freezes to give greenish-yellow crystals. It is produced on a large scale as a precursor to aniline. Although occasionally used as a flavoring or perfume...	102.7	16.06	8.23	0.90	0.98	3.29
tetradecane	261.3	16.10	0.00	1.00	0.00	0.00
dimethylformamide Dimethylformamide Dimethylformamide is an organic compound with the formula 2NCH. Commonly abbreviated as DMF , this colourless liquid is miscible with water and the majority of organic liquids. DMF is a common solvent for chemical reactions...  (DMF)	77.4	15.95	9.51	1.00	1.22	22.65
hexadecane Hexadecane Hexadecane is an alkane hydrocarbon with the chemical formula C16H34. Hexadecane consists of a chain of 16 carbon atoms, with three hydrogen atoms bonded to the two end carbon atoms, and two hydrogens bonded to each of the 14 other carbon atoms.Cetane is often used as a short-hand for cetane...	294.2	16.20	0.00	1.00	0.00	0.00
N,N-dibutylformamide	182.0	15.99	5.02	1.00	0.24	14.07
squalane Squalane Squalane is a natural hydrocarbon and triterpene derived from a variety of plant and animal sources. It is a component of human sebum. Squalane is a saturated analog of squalene, from which it can also be produced by hydrogenation....	526.1	14.49	0.00	1.00	0.00	0.00
N,N-dimethylacetamide	93.0	15.86	9.46	1.00	0.00	21.00
1-pentene Pentene Pentene refers to all the alkenes with chemical formula . Each contains one double bond within its molecular structure. There are a total of five different compounds in this class, differing from each other by whether the carbon atoms are attached linearly or in a branched structure, and whether...	110.3	14.64	0.25	0.90	0.00	0.24
N,N-diethylacetamide	124.5	15.66	6.71	1.00	0.25	18.67
1-hexene 1-Hexene 1-Hexene is an organic compound with the formula CH2CHC4H9. It is an alkene that is classified in industry as higher olefin and an alpha-olefin, the latter term meaning that the double bond is located at the alpha position, endowing the compound with higher reactivity and thus useful chemical...	125.8	15.23	0.22	0.93	0.00	0.29
N-methylformamide N-Methylformamide N-Methylformamide is a colorless, nearly odorless, organic compound with molecular formula CH3NHCHO, which is a liquid at room temperature. It is infinitely soluble in water...	59.1	15.55	8.92	1.00	8.07	22.01
1-octene 1-Octene 1-Octene is an organic compound with a formula CH2CHC6H13. The alkene is classified as a higher olefin and alpha-olefin, meaning that the double bond is located at the alpha position, endowing this compound with higher reactivity and thus useful chemical properties. 1-Octene is one of the...	157.8	15.39	0.44	0.95	0.00	0.51
N-methylacetamide	76.9	16.22	5.90	1.00	5.28	23.58
α-pinene	159.0	17.32	0.15	0.95	0.00	1.30
N-ethylacetamide	94.3	16.07	4.91	1.00	4.14	22.45
benzene Benzene Benzene is an organic chemical compound. It is composed of 6 carbon atoms in a ring, with 1 hydrogen atom attached to each carbon atom, with the molecular formula C6H6....	89.5	16.71	3.95	0.90	0.63	2.24
aniline Aniline Aniline, phenylamine or aminobenzene is an organic compound with the formula C6H5NH2. Consisting of a phenyl group attached to an amino group, aniline is the prototypical aromatic amine. Being a precursor to many industrial chemicals, its main use is in the manufacture of precursors to polyurethane...	91.6	16.51	9.41	0.90	6.51	6.34
toluene Toluene Toluene, formerly known as toluol, is a clear, water-insoluble liquid with the typical smell of paint thinners. It is a mono-substituted benzene derivative, i.e., one in which a single hydrogen atom from the benzene molecule has been replaced by a univalent group, in this case CH3.It is an aromatic...	106.7	16.61	3.22	0.90	0.57	2.23
2-pyrrolidone	76.8	16.72	11.36	1.00	2.39	27.59
p-xylene P-Xylene p-Xylene is an aromatic hydrocarbon, based on benzene with two methyl substituents. The “p” stands for para, identifying the location of the methyl groups as across from one another....	123.9	16.06	2.70	0.90	0.27	1.87
N-methylpyrrolidone (NMP)	96.6	17.64	9.34	1.00	0.00	24.22
ethylbenzene Ethylbenzene Ethylbenzene is an organic compound with the formula C6H5CH2CH3. This aromatic hydrocarbon is important in the petrochemical industry as an intermediate in the production of styrene, which in turn is used for making polystyrene, a common plastic material....	122.9	16.78	2.98	0.90	0.23	1.83
1-ethylpyrrolidin-2-one	114.1	16.74	8.31	1.00	0.00	20.75
isopropylbenzene	139.9	17.09	3.23	0.90	0.20	2.57
1,5-dimethyl-2-pyrrolidinone	115.2	16.50	8.45	1.00	0.00	22.66
butylbenzene	156.6	17.10	2.51	0.90	0.10	1.83
N-formylmorpholine	100.6	16.10	10.91	1.00	2.42	19.29
methanol Methanol Methanol, also known as methyl alcohol, wood alcohol, wood naphtha or wood spirits, is a chemical with the formula CH3OH . It is the simplest alcohol, and is a light, volatile, colorless, flammable liquid with a distinctive odor very similar to, but slightly sweeter than, ethanol...	40.6	14.43	3.77	1.00	17.43	14.49
pyridine Pyridine Pyridine is a basic heterocyclic organic compound with the chemical formula C5H5N. It is structurally related to benzene, with one C-H group replaced by a nitrogen atom...	80.9	16.39	6.13	0.90	1.61	14.93
ethanol Ethanol Ethanol, also called ethyl alcohol, pure alcohol, grain alcohol, or drinking alcohol, is a volatile, flammable, colorless liquid. It is a psychoactive drug and one of the oldest recreational drugs. Best known as the type of alcohol found in alcoholic beverages, it is also used in thermometers, as a...	58.6	14.37	2.53	1.00	12.58	13.29
2,6-dimethylpyridine	116.7	15.95	4.16	0.90	0.73	13.12
1-propanol	75.1	14.93	1.39	1.00	11.97	10.35
quinoline Quinoline Quinoline is a heterocyclic aromatic organic compound. It has the formula C9H7N and is a colourless hygroscopic liquid with a strong odour. Aged samples, if exposed to light, become yellow and later brown...	118.5	16.84	5.96	0.90	2.17	12.10
2-propanol	76.8	13.95	1.95	1.00	9.23	11.86
sulfolane Sulfolane Sulfolane is a clear, colorless liquid commonly used in the chemical industry as an extractive distillation solvent or reaction solvent. Sulfolane was originally developed by the Shell Oil Company in the 1960s as a solvent to purify butadiene...	95.3	16.49	12.16	1.00	1.36	13.52
1-butanol	92.0	14.82	1.86	1.00	8.44	11.01
dimethyl sulfoxide Dimethyl sulfoxide Dimethyl sulfoxide is an organosulfur compound with the formula 2SO. This colorless liquid is an important polar aprotic solvent that dissolves both polar and nonpolar compounds and is miscible in a wide range of organic solvents as well as water...  (DMSO)	71.3	16.12	13.36	1.00	0.00	26.17
2-butanol 2-Butanol 2-Butanol, or sec-butanol, is an organic compound with formula CH3CHCH2CH3. This secondary alcohol is a flammable, colorless liquid that is soluble in 12 parts water and completely miscible with polar organic solvents such as ethers and other alcohols. It is produced on a large scale, primarily as...	92.0	14.50	1.56	1.00	8.03	10.21
dioxane	85.7	16.96	6.72	1.00	0.00	10.39
2-methyl-2-propanol	94.7	14.47	2.55	1.00	5.80	11.93
tetrahydrofuran Tetrahydrofuran Tetrahydrofuran is a colorless, water-miscible organic liquid with low viscosity at standard temperature and pressure. This heterocyclic compound has the chemical formula 4O. As one of the most polar ethers with a wide liquid range, it is a useful solvent. Its main use, however, is as a precursor...	81.9	15.78	4.41	1.00	0.00	10.43
2-methyl-1-propanol	92.9	14.19	1.85	1.00	8.30	10.52
diethyl ether Diethyl ether Diethyl ether, also known as ethyl ether, simply ether, or ethoxyethane, is an organic compound in the ether class with the formula . It is a colorless, highly volatile flammable liquid with a characteristic odor...	104.7	13.96	2.79	1.00	0.00	6.61
1-pentanol 1-Pentanol 1-Pentanol, , is an alcohol with five carbon atoms and the molecular formula C5H12O. 1-Pentanol is a colorless liquid with an unpleasant aroma. There are 8 alcohols with this molecular formula . The ester formed from butanoic acid and 1-pentanol, pentyl butyrate, smells like apricot...	108.5	15.25	1.46	1.00	8.10	9.51
dipropyl ether	137.6	15.20	2.00	1.00	0.00	5.25
1-hexanol 1-Hexanol 1-Hexanol is an organic alcohol with a six-carbon chain and a condensed structural formula of CH35OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol, 2-hexanol and 3-hexanol, exist, both of which...	125.2	15.02	1.27	1.00	7.56	9.20
dibutyl ether Dibutyl ether Dibutyl ether is a colourless, neutral, readily flammable liquid of low volatility with a characteristic odour. It is insoluble in water, but miscible with most common organic solvents...	170.4	15.13	1.73	1.00	0.00	5.29
1-octanol	158.2	15.08	1.31	1.00	4.22	9.35
diisopropyl ether Diisopropyl ether Diisopropyl ether is secondary ether that is used as a solvent. It is a colorless liquid that is slightly soluble in water, but miscible with most organic solvents...	141.8	14.72	1.90	1.00	0.00	6.39
phenol Phenol Phenol, also known as carbolic acid, phenic acid, is an organic compound with the chemical formula C6H5OH. It is a white crystalline solid. The molecule consists of a phenyl , bonded to a hydroxyl group. It is produced on a large scale as a precursor to many materials and useful compounds...	88.9	16.66	4.50	0.90	25.14	5.35
methyl tert-butyl ether Methyl tert-butyl ether Methyl tert-butyl ether, also known as methyl tertiary butyl ether and MTBE, is an organic compound with molecular formula 3COCH3. MTBE is a volatile, flammable, and colorless liquid that is immiscible with water. It has a minty odor vaguely reminiscent of diethyl ether, leading to unpleasant taste...	119.9	15.17	2.48	1.00	0.00	7.40
benzyl alcohol Benzyl alcohol Benzyl alcohol is an organic compound with the formula C6H5CH2OH. The benzyl group is often abbreviated "Bn", thus benzyl alcohol is denoted as BnOH. Benzyl alcohol is a colorless liquid with a mild pleasant aromatic odor. It is a useful solvent due to its polarity, low toxicity, and low vapor...	103.8	16.56	5.03	1.00	15.01	6.69
anisole Anisole Anisole, or methoxybenzene, is the organic compound with the formula CH3OC6H5. It is a colorless liquid with a smell reminiscent of anise seed, and in fact many of its derivatives are found in natural and artificial fragrances...	109.2	16.54	5.63	0.90	0.75	3.93
3-methylphenol (m-cresol)	105.0	17.86	4.16	0.90	27.15	2.17
tetraethylene glycol dimethyl ether Tetraethylene glycol dimethyl ether Tetraethylene glycol dimethyl ether is a polar aprotic solvent with excellent chemical and thermal stability. Its high boiling point and stability makes it an ideal candidate for separation processes and high temperature reactions...	221.1	16.08	6.73	1.00	0.00	13.53
2-ethoxyethanol 2-Ethoxyethanol 2-Ethoxyethanol, also known by the trademark Cellosolve or ethyl cellosolve, is a solvent used widely in commercial and industrial applications...	97.3	15.12	7.39	1.00	3.77	16.84
acetic acid Acetic acid Acetic acid is an organic compound with the chemical formula CH3CO2H . It is a colourless liquid that when undiluted is also called glacial acetic acid. Acetic acid is the main component of vinegar , and has a distinctive sour taste and pungent smell...	57.6	14.96	3.23	1.00	24.03	7.50
methyl acetate Methyl acetate Methyl acetate, also known as MeOAc, acetic acid methyl ester or methyl ethanoate, is a carboxylate ester with the formula CH3COOCH3. It is normally a flammable liquid with a characteristic, pleasant smell like certain glues or nail polish removers. Methyl acetate has characteristics very similar...	79.8	13.59	7.54	1.00	0.00	8.38
dimethyl carbonate Dimethyl carbonate Dimethyl carbonate, often abbreviated DMC, a carbonate ester, is a flammable clear liquid boiling at 90 °C. This compound has found use as a methylating agent and more recently as a VOC exempt solvent in paints and adhesives . There is also interest in using this compound as a fuel oxygenate...	84.7	17.81	8.05	1.00	0.00	7.32
ethyl acetate Ethyl acetate Ethyl acetate is the organic compound with the formula CH3COOCH2CH3. This colorless liquid has a characteristic sweet smell and is used in glues, nail polish removers, and cigarettes...	98.6	14.51	5.74	1.00	0.00	7.25
acetaldehyde Acetaldehyde Acetaldehyde is an organic chemical compound with the formula CH3CHO or MeCHO. It is one of the most important aldehydes, occurring widely in nature and being produced on a large scale industrially. Acetaldehyde occurs naturally in coffee, bread, and ripe fruit, and is produced by plants as part...	56.5	13.76	8.48	1.00	0.00	6.50
propyl acetate Propyl acetate The chemical compound propyl acetate, also known as propyl ethanoate, is a common solvent. This clear, colourless liquid is known by its characteristic odour of pears. Due to this fact, it is commonly used as a flavouring additive...	115.8	13.98	5.45	1.00	0.00	7.53
butanal Butanal Butyraldehyde, also known as butanal, is an organic compound with the formula CH32CHO. This compound is the aldehyde derivative of butane. It is a colourless flammable liquid with an acrid smell...	90.4	15.11	5.97	1.00	0.00	5.27
butyl acetate Butyl acetate n-Butyl acetate, also known as butyl ethanoate, is an organic compound commonly used as a solvent in the production of lacquers and other products. It is also used as a synthetic fruit flavoring in foods such as candy, ice cream, cheeses, and baked goods. Butyl acetate is found in many types of...	132.0	15.22	4.16	1.00	0.00	6.40
carbon disulfide Carbon disulfide Carbon disulfide is a colorless volatile liquid with the formula CS2. The compound is used frequently as a building block in organic chemistry as well as an industrial and chemical non-polar solvent...	60.6	19.67	1.04	1.00	0.59	0.33
benzyl acetate Benzyl acetate Benzyl acetate is an organic compound with the molecular formula C9H10O2. It is the ester formed by condensation of benzyl alcohol and acetic acid....	142.9	16.17	6.84	0.90	0.54	5.53
triethylamine Triethylamine Triethylamine is the chemical compound with the formula N3, commonly abbreviated Et3N. It is also abbreviated TEA, yet this abbreviation must be used carefully to avoid confusion with triethanolamine, for which TEA is also a common abbreviation....	139.7	14.49	1.02	1.00	0.00	7.70
methyl formate Methyl formate Methyl formate, also called methyl methanoate, is the methyl ester of formic acid. The simplest example of an ester, it is a clear liquid with an ethereal odor, high vapor pressure, and low surface tension.-Production:...	62.1	18.79	8.29	1.00	0.37	8.62
tributyl phosphate Tributyl phosphate Tributyl phosphate, known commonly as TBP, is an organophosphorus compound with the formula 3PO. This colourless, odorless liquid finds some applications as an extractant and a plasticizer. It is an ester of orthophosphoric acid with n-butanol.- Production :Tributyl phosphate is manufactured by...	345.0	15.05	4.87	1.00	0.00	14.06
ethyl benzoate Ethyl benzoate Ethyl benzoate, C9H10O2, is the ester formed by the condensation of benzoic acid and ethanol. It is a colorless liquid that is almost insoluble in water, but miscible with most organic solvents....	144.1	16.48	4.97	1.00	0.28	2.40
water Water Water is a chemical substance with the chemical formula H2O. A water molecule contains one oxygen and two hydrogen atoms connected by covalent bonds. Water is a liquid at ambient conditions, but it often co-exists on Earth with its solid state, ice, and gaseous state . Water also exists in a...	36.0	10.58	10.48	1.00	52.78	15.86
diethyl phthalate Diethyl phthalate Diethyl phthalate is a phthalate ester, namely the diethyl ester of phthalic acid. It is a clear substance that is liquid at room temperature and which does not occur in nature. It has a faint, disagreeable odor and can be transferred from the plastics that contain it...	199.7	16.33	6.14	1.00	1.07	7.81
argon Argon Argon is a chemical element represented by the symbol Ar. Argon has atomic number 18 and is the third element in group 18 of the periodic table . Argon is the third most common gas in the Earth's atmosphere, at 0.93%, making it more common than carbon dioxide...	57.1	9.84	0	1.0	0	0
acetone Acetone Acetone is the organic compound with the formula 2CO, a colorless, mobile, flammable liquid, the simplest example of the ketones.Acetone is miscible with water and serves as an important solvent in its own right, typically as the solvent of choice for cleaning purposes in the laboratory...	73.8	13.71	8.30	1.00	0.00	11.14
oxygen Oxygen Oxygen is the element with atomic number 8 and represented by the symbol O. Its name derives from the Greek roots ὀξύς and -γενής , because at the time of naming, it was mistakenly thought that all acids required oxygen in their composition...	52.9	8.84	0	1.0	0	0
2-butanone	90.2	14.74	6.64	1.00	0.00	9.70
nitrogen Nitrogen Nitrogen is a chemical element that has the symbol N, atomic number of 7 and atomic mass 14.00674 u. Elemental nitrogen is a colorless, odorless, tasteless, and mostly inert diatomic gas at standard conditions, constituting 78.08% by volume of Earth's atmosphere...	50.0	7.48	0	1.0	0	0
2-pentanone 2-Pentanone Pentan-2-one or 2-pentanone or methyl propyl ketone is a colorless liquid ketone with an odor resembling that of acetone. Its formula is C5H10O. It is sometimes used in very small amounts as a flavoring food additive. Two other ketones, 3-pentanone and methyl isopropyl ketone are isomers of...	107.3	15.07	5.49	1.00	0.00	8.09
carbon monoxide Carbon monoxide Carbon monoxide , also called carbonous oxide, is a colorless, odorless, and tasteless gas that is slightly lighter than air. It is highly toxic to humans and animals in higher quantities, although it is also produced in normal animal metabolism in low quantities, and is thought to have some normal...	49.0	8.15	0	1.0	0	0
cyclohexanone Cyclohexanone Cyclohexanone is the organic compound with the formula 5CO. The molecule consists of six-carbon cyclic molecule with a ketone functional group. This colorless oil has an odor reminiscent of peardrop sweets as well as acetone. Over time, samples assume a yellow color due to oxidation...	104.1	15.80	6.40	1.00	0.00	10.71
carbon dioxide Carbon dioxide Carbon dioxide is a naturally occurring chemical compound composed of two oxygen atoms covalently bonded to a single carbon atom...	42.2	8.72	5.68	1.0	1.87	0
4-methyl-2-pentanone	125.8	15.27	4.71	1.00	0.00	6.34
[emin][(CF3SO2)2N]	258.6	15.18	10.72	0.9	9.79	4.75
2-heptanone 2-Heptanone 2-Heptanone, or methyl n-amyl ketone, is a ketone with the molecular formula C7H14O. It is a colorless, water-white liquid with a banana-like, fruity odor....	140.7	14.72	4.20	1.00	0.00	6.08
[emmin][(CF3SO2)2N]	275.9	15.25	10.83	0.9	7.20	5.11

External links

• Online Calculation of limiting activity coefficients with MOSCED