Erratum to: Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation (Molecular Informatics, 2015, 34, 11, (715-724), 10.1002/minf.201500052)

J. L. McDonagh; T. van Mourik; J. B.O. Mitchell

doi:10.1002/minf.201681041

Erratum to: Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation (Molecular Informatics, 2015, 34, 11, (715-724), 10.1002/minf.201500052)

J. L. McDonagh, T. van Mourik, J. B.O. Mitchell

Research output: Contribution to journal › Comment/debate › peer-review

Abstract

In the published version of this article, Equation 1 (top and bottom) contains two errors, which present the first terms on the right hand sides of Equation 1 as being an order of magnitude too small. The equations should read: log₁₀S = 0.8-log₁₀P-0.01(MP-25) log₁₀S = 0.5-log₁₀P-0.01(MP-25) Equation 1. Top: original General Solubility Equation (GSE) from Yalkowsky and Valvani^[2c]; bottom: revised GSE by Jain and Yalkowsky^[2a]. Log₁₀S is the logarithm to the base ten of the aqueous solubility (S; units referred to mol/L), log₁₀P is the base ten logarithm of the n-octanol/water partition coefficient, and MP (^°C) is the melting point.

Original language	English
Number of pages	1
Journal	Molecular Informatics
DOIs	https://doi.org/10.1002/minf.201681041
Publication status	Published - 1 Oct 2016

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title = "Erratum to: Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation (Molecular Informatics, 2015, 34, 11, (715-724), 10.1002/minf.201500052)",

abstract = "In the published version of this article, Equation 1 (top and bottom) contains two errors, which present the first terms on the right hand sides of Equation 1 as being an order of magnitude too small. The equations should read: log10S = 0.8-log10P-0.01(MP-25) log10S = 0.5-log10P-0.01(MP-25) Equation 1. Top: original General Solubility Equation (GSE) from Yalkowsky and Valvani[2c]; bottom: revised GSE by Jain and Yalkowsky[2a]. Log10S is the logarithm to the base ten of the aqueous solubility (S; units referred to mol/L), log10P is the base ten logarithm of the n-octanol/water partition coefficient, and MP (°C) is the melting point.",

author = "McDonagh, {J. L.} and {van Mourik}, T. and Mitchell, {J. B.O.}",

year = "2016",

month = oct,

day = "1",

doi = "10.1002/minf.201681041",

language = "English",

journal = "Molecular Informatics",

issn = "1868-1743",

publisher = "Wiley-VCH, Weinheim",

}

Erratum to: Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation (Molecular Informatics, 2015, 34, 11, (715-724), 10.1002/minf.201500052). / McDonagh, J. L.; van Mourik, T.; Mitchell, J. B.O.
In: Molecular Informatics, 01.10.2016.

Research output: Contribution to journal › Comment/debate › peer-review

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T1 - Erratum to

T2 - Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation (Molecular Informatics, 2015, 34, 11, (715-724), 10.1002/minf.201500052)

AU - McDonagh, J. L.

AU - van Mourik, T.

AU - Mitchell, J. B.O.

PY - 2016/10/1

Y1 - 2016/10/1

N2 - In the published version of this article, Equation 1 (top and bottom) contains two errors, which present the first terms on the right hand sides of Equation 1 as being an order of magnitude too small. The equations should read: log10S = 0.8-log10P-0.01(MP-25) log10S = 0.5-log10P-0.01(MP-25) Equation 1. Top: original General Solubility Equation (GSE) from Yalkowsky and Valvani[2c]; bottom: revised GSE by Jain and Yalkowsky[2a]. Log10S is the logarithm to the base ten of the aqueous solubility (S; units referred to mol/L), log10P is the base ten logarithm of the n-octanol/water partition coefficient, and MP (°C) is the melting point.

AB - In the published version of this article, Equation 1 (top and bottom) contains two errors, which present the first terms on the right hand sides of Equation 1 as being an order of magnitude too small. The equations should read: log10S = 0.8-log10P-0.01(MP-25) log10S = 0.5-log10P-0.01(MP-25) Equation 1. Top: original General Solubility Equation (GSE) from Yalkowsky and Valvani[2c]; bottom: revised GSE by Jain and Yalkowsky[2a]. Log10S is the logarithm to the base ten of the aqueous solubility (S; units referred to mol/L), log10P is the base ten logarithm of the n-octanol/water partition coefficient, and MP (°C) is the melting point.

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AN - SCOPUS:84990866259

SN - 1868-1743

JO - Molecular Informatics

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Erratum to: Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation (Molecular Informatics, 2015, 34, 11, (715-724), 10.1002/minf.201500052)

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