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en>David Eppstein
what it is, in general terms, in the first sentence, with full def split off as separate section
 
en>Duoduoduo
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Hey  !! De naam is ELMIRA MCMILLAN. Ik heb een huis in   St . Louis  .  Dit januari ik zal 19.  Mijn ouders willen dat ik mee  The Big Voorbereidende<br><br>Here is my page [http://cartoonfilms.nl inazuma eleven]
'''MOSCED'''<ref name=Eckert>{{cite journal|author=Thomas .E.R., Eckert C.A.|year=1984|title=Prediction of Limiting Activity Coefficients by a Modified Separation of Cohesive Energy Density Model and UNIFAC|journal=Ind. Eng. Chem. Proc. Dev.|volume=23|pages=194–209}}</ref>
<ref name=Lazzaroni>{{cite journal|author=Lazzaroni M. J., Bush D., Eckert C. A., Frank T. C., Gupta S., Olson J. D.|year=2005|title=Revision of MOSCED Parameters and Extension to Solid Solubility Calculations|journal=Ind. Eng. Chem. Res.|volume=44|pages=4075–4083}}</ref> (short for “'''Mo'''dified '''S'''eparation of '''C'''ohesive '''E'''nergy '''D'''ensity Model”) is a thermodynamic model for the estimation of limiting [[activity coefficient]]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 solubility parameter|Hansen method]] and the [[Hildebrand solubility parameter|Hildebrand]] 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 ==
[[File:MOSCEDDerviations.png|thumb|Deviations Chart]]
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<ref name=Lazzaroni /> 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 ==
<math>
\ln \gamma_2^{\infty } =
\frac{\nu_2}{RT}
\left[
\left( \lambda_1 - \lambda_2 \right)^2 +
\frac{q_1^2 q_2^2 \left( \tau_1^T - \tau_2^T \right)^2}{\psi_1} +
\frac{\left( \alpha_1^T - \alpha_2^T \right) \left( \beta_1^T - \beta_2^T \right)}{\xi_1}
\right] + d_{12}
</math>
 
<math>
d_{12} = \ln \left( \frac{\nu_2}{\nu_1} \right)^{aa} + 1 + \left( \frac{\nu_2}{\nu_1} \right)^{aa}
</math>
 
<math>
aa = 0.953 - 0.002314 \left( \left( \tau_2^T \right)^2 + \alpha_2^T \beta_2^T \right)
</math>
 
<math>
\alpha^T = \alpha \left( \frac{293 K}{T} \right)^{0.8}
</math>,
<math>
\beta^T = \beta \left( \frac{293 K}{T} \right)^{0.8}
</math>,
<math>
\tau^T = \tau \left( \frac{293 K}{T} \right)^{0.4}
</math>
 
<math>
\psi_1 = POL + 0.002629 \alpha_1^T \beta_1^T
</math>
 
<math>
\xi_1 = 0.68 \left( POL - 1 \right) +
\left[3.4 - 2.4
\exp \left( -0.002687 \left( \alpha_1 \beta_1 \right)^{1.5} \right)
\right]^{\left( 293 K/T \right)^2}
</math>
 
<math>
POL = q_1^4 \left[ 1.15 - 1.15 \exp \left( -0.002337 \left( \tau_1^T\right)^3 \right) \right] + 1
</math>
 
with
 
{| class="wikitable" border="0"
! 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
|-
| d<sub>12</sub>|| Combinatorial term (modified Flory-Huggins)
|-
| Index 1|| [[Solvent]]
|-
| Index 2|| [[Solute]]
|}
 
Important note: The value 3.4 in the equation for ξ is different from the value 3.24 in the original publication. The 3.24 has been verified to be a typing error.<ref>Sumnesh Gupta: “Our recommendation is to use 3.4 in the MOSCED equation.”</ref>
 
The activity coefficient of the solute and solvent can be extended to other concentrations by applying the principle of the [[Margules_activity_model|Margules equation]]. This gives:
 
<math>
\ln \gamma_2 = \left( \ln \gamma_2^\infty + 2 \left( \ln \gamma_1^\infty - \ln \gamma_2^\infty \right) \Phi_2 \right) \Phi_1^2
</math>
 
<math>
\ln \gamma_1 = \left( \ln \gamma_1^\infty + 2 \left( \ln \gamma_2^\infty - \ln \gamma_1^\infty \right) \Phi_1 \right) \Phi_2^2
</math>
 
where
 
<math>
\Phi_i= \frac{x_i \nu_i}{\sum_j \nu_j x_j}
</math>
 
is the volume fraction and <math>x_i</math> 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]] ν is given in cm³/mol and assumed to be temperature-independent.
 
=== Dispersion parameter ===
The disperson parameter λ describes the [[polarizability]] of a molecule.
 
=== Polarity parameter ===
The polarity parameter τ describes the fixed [[dipole]] 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 (chemistry)|association]].
 
=== Parameter table ===
{| class="wikitable sortable"
|-
! scope="col" |Name
! scope="col" class="unsortable" |ν
! scope="col" class="unsortable" |λ
! scope="col" class="unsortable" |τ
! scope="col" class="unsortable" |q
! scope="col" class="unsortable" |α
! scope="col" class="unsortable" |β
|-
||[[propane]]||                              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]]||                              96.5||      13.70||      0.00||      1.00||      0.00||      0.00
|-
||[[acetophenone]]||                        117.4||      16.16||      6.50||      0.90||      1.71||      7.12
|-
||[[pentane]]||                              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]]||                          117.1||      13.87||      0.00||      1.00||      0.00||      0.00
|-
||[[dichloromethane]]||                      64.4||      15.94||      6.23||      0.96||      3.98||      0.92
|-
||[[cyclopentane]]||                        94.6||      16.55||      0.00||      1.00||      0.00||      0.00
|-
||[[chloroform]]||                          80.5||      15.61||      4.50||      0.96||      5.80||      0.12
|-
||[[hexane]]||                              131.4||      14.90||      0.00||      1.00||      0.00||      0.00
|-
||[[carbon tetrachloride]]||                97.1||      16.54||      1.82||      1.01||      1.25||      0.64
|-
||[[cyclohexane]]||                          108.9||      16.74||      0.00||      1.00||      0.00||      0.00
|-
||[[1,1-dichloroethane]]||                  84.7||      16.77||      6.22||      0.92||      3.28||      1.56
|-
||[[methylcyclopentane]]||                  113.0||      16.10||      0.00||      1.00||      0.00||      0.00
|-
||[[1,2-dichloroethane]]||                  79.4||      16.60||      6.58||      0.94||      2.42||      1.34
|-
||[[3-methylpentane]]||                      130.4||      14.68||      0.00||      1.00||      0.00||      0.00
|-
||[[1,1,1-trichloroethane]]||                100.3||      16.54||      3.15||      1.01||      1.05||      0.85
|-
||[[2-methylpentane]]||                      132.9||      14.40||      0.00||      1.00||      0.00||      0.00
|-
||[[trichloroethylene]]||                    90.1||      17.19||      2.96||      1.00||      2.07||      0.21
|-
||[[2,3-dimethylbutane]]||                  131.2||      14.30||      0.00||      1.00||      0.00||      0.00
|-
||[[1-chlorobutane]]||                      105.1||      15.49||      3.38||      1.00||      0.11||      1.17
|-
||[[2,2-dimethylbutane]]||                  133.7||      13.77||      0.00||      1.00||      0.00||      0.00
|-
||[[chlorobenzene]]||                        102.3||      16.72||      4.17||      0.89||      0.00||      2.50
|-
||[[heptane]]||                              147.0||      15.20||      0.00||      1.00||      0.00||      0.00
|-
||[[bromoethane]]||                          75.3||      15.72||      4.41||      1.00||      0.22||      1.56
|-
||[[methylcyclohexane]]||                    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]]||                        121.7||      17.20||      0.00||      1.00||      0.00||      0.00
|-
||[[iodomethane]]||                          62.7||      19.13||      4.21||      1.00||      1.16||      0.83
|-
||[[3-methylhexane]]||                      146.4||      14.95||      0.00||      1.00||      0.00||      0.00
|-
||[[diiodomethane]]||                        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]]||                        52.9||      13.78||      11.51||      1.00||      3.49||      8.98
|-
||[[2,3,4-trimethylpentane]]||              159.5||      14.94||      0.00||      1.00||      0.00||      0.00
|-
||[[propionitrile]]||                      70.9||      14.95||      9.82||      1.00||      1.08||      6.83
|-
||[[octane]]||                              163.4||      15.40||      0.00||      1.00||      0.00||      0.00
|-
||[[butyronitrile]]||                        87.9||      14.95||      8.27||      1.00||      0.00||      8.57
|-
||[[2,2,4-trimethylpentane]]||              165.5||      14.08||      0.00||      1.00||      0.00||      0.00
|-
||[[benzonitrile]]||                        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]]||                      95.8||      15.12||      12.59||      1.00||      3.76||      9.11
|-
||[[cyclooctane]]||                          134.9||      17.41||      0.00||      1.00||      0.00||      0.00
|-
||[[nitromethane]]||                        54.1||      13.48||      12.44||      1.00||      4.07||      4.01
|-
||[[2,5-dimethylhexane]]||                  165.6||      14.74||      0.00||      1.00||      0.00||      0.00
|-
||[[nitroethane]]||                          72.0||      14.68||      9.96||      1.00||      1.19||      4.72
|-
||[[nonane]]||                              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]]||                              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]]||                            228.6||      16.00||      0.00||      1.00||      0.00||      0.00
|-
||[[nitrobenzene]]||                        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]] (DMF)||                                  77.4||      15.95||      9.51||      1.00||      1.22||      22.65
|-
||[[hexadecane]]||                          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]]||                            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]]||                            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]]||                            125.8||      15.23||      0.22||      0.93||      0.00||      0.29
|-
||[[N-methylformamide]]||                    59.1||      15.55||      8.92||      1.00||      8.07||      22.01
|-
||[[1-octene]]||                            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]]||                              89.5||      16.71||      3.95||      0.90||      0.63||      2.24
|-
||[[aniline]]||                              91.6||      16.51||      9.41||      0.90||      6.51||      6.34
|-
||[[toluene]]||                              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]]||                            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]]||                        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]]||                            40.6||      14.43||      3.77||      1.00||      17.43||      14.49
|-
||[[pyridine]]||                            80.9||      16.39||      6.13||      0.90||      1.61||      14.93
|-
||[[ethanol]]||                              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]]||                            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]]||                            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]] (DMSO)||                                71.3||      16.12||      13.36||      1.00||      0.00||      26.17
|-
||[[2-butanol]]||                            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]]||                      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]]||                        104.7||      13.96||      2.79||      1.00||      0.00||      6.61
|-
||[[1-pentanol]]||                          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]]||                            125.2||      15.02||      1.27||      1.00||      7.56||      9.20
|-
||[[dibutyl ether]]||                        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]]||                    141.8||      14.72||      1.90||      1.00||      0.00||      6.39
|-
||[[phenol]]||                              88.9||      16.66||      4.50||      0.90||      25.14||      5.35
|-
||[[methyl tert-butyl ether]]||              119.9||      15.17||      2.48||      1.00||      0.00||      7.40
|-
||[[benzyl alcohol]]||                      103.8||      16.56||      5.03||      1.00||      15.01||      6.69
|-
||[[anisole]]||                              109.2||      16.54||      5.63||      0.90||      0.75||      3.93
|-
||[[3-Methylphenol|3-methylphenol]] (m-cresol)||                            105.0||      17.86||      4.16||      0.90||      27.15||      2.17
|-
||[[tetraethylene glycol dimethyl ether]]||  221.1||      16.08||      6.73||      1.00||      0.00||      13.53
|-
||[[2-ethoxyethanol]]||                      97.3||      15.12||      7.39||      1.00||      3.77||      16.84
|-
||[[acetic acid]]||                          57.6||      14.96||      3.23||      1.00||      24.03||      7.50
|-
||[[methyl acetate]]||                      79.8||      13.59||      7.54||      1.00||      0.00||      8.38
|-
||[[dimethyl carbonate]]||                  84.7||      17.81||      8.05||      1.00||      0.00||      7.32
|-
||[[ethyl acetate]]||                        98.6||      14.51||      5.74||      1.00||      0.00||      7.25
|-
||[[acetaldehyde]]||                        56.5||      13.76||      8.48||      1.00||      0.00||      6.50
|-
||[[propyl acetate]]||                      115.8||      13.98||      5.45||      1.00||      0.00||      7.53
|-
||[[butanal]]||                              90.4||      15.11||      5.97||      1.00||      0.00||      5.27
|-
||[[butyl acetate]]||                        132.0||      15.22||      4.16||      1.00||      0.00||      6.40
|-
||[[carbon disulfide]]||                    60.6||      19.67||      1.04||      1.00||      0.59||      0.33
|-
||[[benzyl acetate]]||                      142.9||      16.17||      6.84||      0.90||      0.54||      5.53
|-
||[[triethylamine]]||                        139.7||      14.49||      1.02||      1.00||      0.00||      7.70
|-
||[[methyl formate]]||                      62.1||      18.79||      8.29||      1.00||      0.37||      8.62
|-
||[[tributyl phosphate]]||                  345.0||      15.05||      4.87||      1.00||      0.00||      14.06
|-
||[[ethyl benzoate]]||                      144.1||      16.48||      4.97||      1.00||      0.28||      2.40
|-
||[[water]]||                                36.0||      10.58||      10.48||      1.00||      52.78||      15.86
|-
||[[diethyl phthalate]]||                    199.7||      16.33||      6.14||      1.00||      1.07||      7.81
|-
||[[argon]]||                                57.1||      9.84||      0||          1.0||        0||          0   
|-
||[[acetone]]||                              73.8||      13.71||      8.30||      1.00||      0.00||      11.14
|-
||[[oxygen]]||                              52.9||      8.84||      0||          1.0||        0||          0   
|-
||[[2-butanone]]||                          90.2||      14.74||      6.64||      1.00||      0.00||      9.70
|-
||[[nitrogen]]||                            50.0||      7.48||      0||          1.0||        0||          0   
|-
||[[2-pentanone]]||                          107.3||      15.07||      5.49||      1.00||      0.00||      8.09
|-
||[[carbon monoxide]]||                      49.0||      8.15||      0||          1.0||        0||          0   
|-
||[[cyclohexanone]]||                        104.1||      15.80||      6.40||      1.00||      0.00||      10.71
|-
||[[carbon dioxide]]||                      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]]||                          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 ==
* [http://ddbonline.ddbst.de/MOSCEDCalculation/MOSCEDCGI.exe?component1=ethanol&component2=heptane&temperatures=290%20300%20310%20320%20330%20340 Online Calculation of limiting activity coefficients with MOSCED]
 
== References ==
{{reflist}}
 
{{DEFAULTSORT:Mosced}}
[[Category:Thermodynamic models]]

Revision as of 19:31, 30 August 2013

MOSCED[1] [2] (short for “Modified Separation of Cohesive Energy Density Model”) is a thermodynamic model for the estimation of limiting activity coefficients (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 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

Deviations Chart

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[2] 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
Index 2 Solute

Important note: The value 3.4 in the equation for ξ is different from the value 3.24 in the original publication. The 3.24 has been verified to be a typing error.[3]

The activity coefficient of the solute and solvent can be extended to other concentrations by applying the principle of the Margules equation. 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 ν is given in cm³/mol and assumed to be temperature-independent.

Dispersion parameter

The disperson parameter λ describes the polarizability of a molecule.

Polarity parameter

The polarity parameter τ describes the fixed dipole 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 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 96.5 13.70 0.00 1.00 0.00 0.00
acetophenone 117.4 16.16 6.50 0.90 1.71 7.12
pentane 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 117.1 13.87 0.00 1.00 0.00 0.00
dichloromethane 64.4 15.94 6.23 0.96 3.98 0.92
cyclopentane 94.6 16.55 0.00 1.00 0.00 0.00
chloroform 80.5 15.61 4.50 0.96 5.80 0.12
hexane 131.4 14.90 0.00 1.00 0.00 0.00
carbon tetrachloride 97.1 16.54 1.82 1.01 1.25 0.64
cyclohexane 108.9 16.74 0.00 1.00 0.00 0.00
1,1-dichloroethane 84.7 16.77 6.22 0.92 3.28 1.56
methylcyclopentane 113.0 16.10 0.00 1.00 0.00 0.00
1,2-dichloroethane 79.4 16.60 6.58 0.94 2.42 1.34
3-methylpentane 130.4 14.68 0.00 1.00 0.00 0.00
1,1,1-trichloroethane 100.3 16.54 3.15 1.01 1.05 0.85
2-methylpentane 132.9 14.40 0.00 1.00 0.00 0.00
trichloroethylene 90.1 17.19 2.96 1.00 2.07 0.21
2,3-dimethylbutane 131.2 14.30 0.00 1.00 0.00 0.00
1-chlorobutane 105.1 15.49 3.38 1.00 0.11 1.17
2,2-dimethylbutane 133.7 13.77 0.00 1.00 0.00 0.00
chlorobenzene 102.3 16.72 4.17 0.89 0.00 2.50
heptane 147.0 15.20 0.00 1.00 0.00 0.00
bromoethane 75.3 15.72 4.41 1.00 0.22 1.56
methylcyclohexane 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 121.7 17.20 0.00 1.00 0.00 0.00
iodomethane 62.7 19.13 4.21 1.00 1.16 0.83
3-methylhexane 146.4 14.95 0.00 1.00 0.00 0.00
diiodomethane 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 52.9 13.78 11.51 1.00 3.49 8.98
2,3,4-trimethylpentane 159.5 14.94 0.00 1.00 0.00 0.00
propionitrile 70.9 14.95 9.82 1.00 1.08 6.83
octane 163.4 15.40 0.00 1.00 0.00 0.00
butyronitrile 87.9 14.95 8.27 1.00 0.00 8.57
2,2,4-trimethylpentane 165.5 14.08 0.00 1.00 0.00 0.00
benzonitrile 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 95.8 15.12 12.59 1.00 3.76 9.11
cyclooctane 134.9 17.41 0.00 1.00 0.00 0.00
nitromethane 54.1 13.48 12.44 1.00 4.07 4.01
2,5-dimethylhexane 165.6 14.74 0.00 1.00 0.00 0.00
nitroethane 72.0 14.68 9.96 1.00 1.19 4.72
nonane 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 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 228.6 16.00 0.00 1.00 0.00 0.00
nitrobenzene 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 (DMF) 77.4 15.95 9.51 1.00 1.22 22.65
hexadecane 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 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 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 125.8 15.23 0.22 0.93 0.00 0.29
N-methylformamide 59.1 15.55 8.92 1.00 8.07 22.01
1-octene 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 89.5 16.71 3.95 0.90 0.63 2.24
aniline 91.6 16.51 9.41 0.90 6.51 6.34
toluene 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 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 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 40.6 14.43 3.77 1.00 17.43 14.49
pyridine 80.9 16.39 6.13 0.90 1.61 14.93
ethanol 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 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 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 (DMSO) 71.3 16.12 13.36 1.00 0.00 26.17
2-butanol 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 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 104.7 13.96 2.79 1.00 0.00 6.61
1-pentanol 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 125.2 15.02 1.27 1.00 7.56 9.20
dibutyl ether 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 141.8 14.72 1.90 1.00 0.00 6.39
phenol 88.9 16.66 4.50 0.90 25.14 5.35
methyl tert-butyl ether 119.9 15.17 2.48 1.00 0.00 7.40
benzyl alcohol 103.8 16.56 5.03 1.00 15.01 6.69
anisole 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 221.1 16.08 6.73 1.00 0.00 13.53
2-ethoxyethanol 97.3 15.12 7.39 1.00 3.77 16.84
acetic acid 57.6 14.96 3.23 1.00 24.03 7.50
methyl acetate 79.8 13.59 7.54 1.00 0.00 8.38
dimethyl carbonate 84.7 17.81 8.05 1.00 0.00 7.32
ethyl acetate 98.6 14.51 5.74 1.00 0.00 7.25
acetaldehyde 56.5 13.76 8.48 1.00 0.00 6.50
propyl acetate 115.8 13.98 5.45 1.00 0.00 7.53
butanal 90.4 15.11 5.97 1.00 0.00 5.27
butyl acetate 132.0 15.22 4.16 1.00 0.00 6.40
carbon disulfide 60.6 19.67 1.04 1.00 0.59 0.33
benzyl acetate 142.9 16.17 6.84 0.90 0.54 5.53
triethylamine 139.7 14.49 1.02 1.00 0.00 7.70
methyl formate 62.1 18.79 8.29 1.00 0.37 8.62
tributyl phosphate 345.0 15.05 4.87 1.00 0.00 14.06
ethyl benzoate 144.1 16.48 4.97 1.00 0.28 2.40
water 36.0 10.58 10.48 1.00 52.78 15.86
diethyl phthalate 199.7 16.33 6.14 1.00 1.07 7.81
argon 57.1 9.84 0 1.0 0 0
acetone 73.8 13.71 8.30 1.00 0.00 11.14
oxygen 52.9 8.84 0 1.0 0 0
2-butanone 90.2 14.74 6.64 1.00 0.00 9.70
nitrogen 50.0 7.48 0 1.0 0 0
2-pentanone 107.3 15.07 5.49 1.00 0.00 8.09
carbon monoxide 49.0 8.15 0 1.0 0 0
cyclohexanone 104.1 15.80 6.40 1.00 0.00 10.71
carbon dioxide 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 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

References

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  2. ↑ 2.0 2.1 One of the biggest reasons investing in a Singapore new launch is an effective things is as a result of it is doable to be lent massive quantities of money at very low interest rates that you should utilize to purchase it. Then, if property values continue to go up, then you'll get a really high return on funding (ROI). Simply make sure you purchase one of the higher properties, reminiscent of the ones at Fernvale the Riverbank or any Singapore landed property Get Earnings by means of Renting

    In its statement, the singapore property listing - website link, government claimed that the majority citizens buying their first residence won't be hurt by the new measures. Some concessions can even be prolonged to chose teams of consumers, similar to married couples with a minimum of one Singaporean partner who are purchasing their second property so long as they intend to promote their first residential property. Lower the LTV limit on housing loans granted by monetary establishments regulated by MAS from 70% to 60% for property purchasers who are individuals with a number of outstanding housing loans on the time of the brand new housing purchase. Singapore Property Measures - 30 August 2010 The most popular seek for the number of bedrooms in Singapore is 4, followed by 2 and three. Lush Acres EC @ Sengkang

    Discover out more about real estate funding in the area, together with info on international funding incentives and property possession. Many Singaporeans have been investing in property across the causeway in recent years, attracted by comparatively low prices. However, those who need to exit their investments quickly are likely to face significant challenges when trying to sell their property – and could finally be stuck with a property they can't sell. Career improvement programmes, in-house valuation, auctions and administrative help, venture advertising and marketing, skilled talks and traisning are continuously planned for the sales associates to help them obtain better outcomes for his or her shoppers while at Knight Frank Singapore. No change Present Rules

    Extending the tax exemption would help. The exemption, which may be as a lot as $2 million per family, covers individuals who negotiate a principal reduction on their existing mortgage, sell their house short (i.e., for lower than the excellent loans), or take part in a foreclosure course of. An extension of theexemption would seem like a common-sense means to assist stabilize the housing market, but the political turmoil around the fiscal-cliff negotiations means widespread sense could not win out. Home Minority Chief Nancy Pelosi (D-Calif.) believes that the mortgage relief provision will be on the table during the grand-cut price talks, in response to communications director Nadeam Elshami. Buying or promoting of blue mild bulbs is unlawful.

    A vendor's stamp duty has been launched on industrial property for the primary time, at rates ranging from 5 per cent to 15 per cent. The Authorities might be trying to reassure the market that they aren't in opposition to foreigners and PRs investing in Singapore's property market. They imposed these measures because of extenuating components available in the market." The sale of new dual-key EC models will even be restricted to multi-generational households only. The models have two separate entrances, permitting grandparents, for example, to dwell separately. The vendor's stamp obligation takes effect right this moment and applies to industrial property and plots which might be offered inside three years of the date of buy. JLL named Best Performing Property Brand for second year running

    The data offered is for normal info purposes only and isn't supposed to be personalised investment or monetary advice. Motley Fool Singapore contributor Stanley Lim would not personal shares in any corporations talked about. Singapore private home costs increased by 1.eight% within the fourth quarter of 2012, up from 0.6% within the earlier quarter. Resale prices of government-built HDB residences which are usually bought by Singaporeans, elevated by 2.5%, quarter on quarter, the quickest acquire in five quarters. And industrial property, prices are actually double the levels of three years ago. No withholding tax in the event you sell your property. All your local information regarding vital HDB policies, condominium launches, land growth, commercial property and more

    There are various methods to go about discovering the precise property. Some local newspapers (together with the Straits Instances ) have categorised property sections and many local property brokers have websites. Now there are some specifics to consider when buying a 'new launch' rental. Intended use of the unit Every sale begins with 10 p.c low cost for finish of season sale; changes to 20 % discount storewide; follows by additional reduction of fiftyand ends with last discount of 70 % or extra. Typically there is even a warehouse sale or transferring out sale with huge mark-down of costs for stock clearance. Deborah Regulation from Expat Realtor shares her property market update, plus prime rental residences and houses at the moment available to lease Esparina EC @ Sengkang
  3. ↑ Sumnesh Gupta: “Our recommendation is to use 3.4 in the MOSCED equation.”
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