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

Akash Jain, Samuel H Yalkowsky

Research output: Contribution to journalArticle

20 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)2589-2592
Number of pages4
JournalIndustrial and Engineering Chemistry Research
Volume46
Issue number8
DOIs
StatePublished - Apr 11 2007

Fingerprint

Organic compounds
Melting point
organic compound
melting
Mean square error
prediction
Melting
comparison
method

ASJC Scopus subject areas

  • Polymers and Plastics
  • Environmental Science(all)
  • Chemical Engineering (miscellaneous)

Cite this

Comparison of two methods for estimation of melting points of organic compounds. / Jain, Akash; Yalkowsky, Samuel H.

In: Industrial and Engineering Chemistry Research, Vol. 46, No. 8, 11.04.2007, p. 2589-2592.

Research output: Contribution to journalArticle

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