Comparison of two methods for estimation of melting points of organic compounds

Akash Jain; Samuel H. Yalkowsky

doi:10.1021/ie0614428

Comparison of two methods for estimation of melting points of organic compounds

Akash Jain, Samuel H. Yalkowsky

Pharmacology and Toxicology

Research output: Contribution to journal › Article › peer-review

30 Scopus citations

Abstract

This study compares the melting point predictions of UPPER to MPBPWIN for over 2200 organic compounds. The average absolute error (AAE) and root-mean-square error (RMSE) in melting point prediction using UPPER are 30.1 deg and 39.7 deg, while MPBPWIN gives an AAE of 44.5 deg and RMSE of 58.4 deg. UPPER provides more accurate melting point predictions because it accounts for both the additive enthalpic and nonadditive entropie contributions to melting.

Original language	English (US)
Pages (from-to)	2589-2592
Number of pages	4
Journal	Industrial and Engineering Chemistry Research
Volume	46
Issue number	8
DOIs	https://doi.org/10.1021/ie0614428
State	Published - Apr 11 2007

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Industrial and Manufacturing Engineering

Access to Document

10.1021/ie0614428

Cite this

@article{1dcde3d1f116492d8b6a420043078aab,

title = "Comparison of two methods for estimation of melting points of organic compounds",

abstract = "This study compares the melting point predictions of UPPER to MPBPWIN for over 2200 organic compounds. The average absolute error (AAE) and root-mean-square error (RMSE) in melting point prediction using UPPER are 30.1 deg and 39.7 deg, while MPBPWIN gives an AAE of 44.5 deg and RMSE of 58.4 deg. UPPER provides more accurate melting point predictions because it accounts for both the additive enthalpic and nonadditive entropie contributions to melting.",

author = "Akash Jain and Yalkowsky, {Samuel H.}",

year = "2007",

month = apr,

day = "11",

doi = "10.1021/ie0614428",

language = "English (US)",

volume = "46",

pages = "2589--2592",

journal = "Industrial and Engineering Chemistry Research",

issn = "0888-5885",

publisher = "American Chemical Society",

number = "8",

}

TY - JOUR

T1 - Comparison of two methods for estimation of melting points of organic compounds

AU - Jain, Akash

AU - Yalkowsky, Samuel H.

PY - 2007/4/11

Y1 - 2007/4/11

N2 - This study compares the melting point predictions of UPPER to MPBPWIN for over 2200 organic compounds. The average absolute error (AAE) and root-mean-square error (RMSE) in melting point prediction using UPPER are 30.1 deg and 39.7 deg, while MPBPWIN gives an AAE of 44.5 deg and RMSE of 58.4 deg. UPPER provides more accurate melting point predictions because it accounts for both the additive enthalpic and nonadditive entropie contributions to melting.

AB - This study compares the melting point predictions of UPPER to MPBPWIN for over 2200 organic compounds. The average absolute error (AAE) and root-mean-square error (RMSE) in melting point prediction using UPPER are 30.1 deg and 39.7 deg, while MPBPWIN gives an AAE of 44.5 deg and RMSE of 58.4 deg. UPPER provides more accurate melting point predictions because it accounts for both the additive enthalpic and nonadditive entropie contributions to melting.

UR - http://www.scopus.com/inward/record.url?scp=34247469324&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34247469324&partnerID=8YFLogxK

U2 - 10.1021/ie0614428

DO - 10.1021/ie0614428

M3 - Article

AN - SCOPUS:34247469324

SN - 0888-5885

VL - 46

SP - 2589

EP - 2592

JO - Industrial and Engineering Chemistry Research

JF - Industrial and Engineering Chemistry Research

IS - 8

ER -

Comparison of two methods for estimation of melting points of organic compounds

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this