Student or educator? Sign up with your school email and get 6 months of Pro free.
CoChat
Sign Up
Cited by 1,226

The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.

New group contribution method for estimating properties of pure compounds

Constantinou, Leonidas, Gani, Rafiqul·1994·AIChE Journal
DOI 10.1002/aic.690401011
Open this paper in CoChat — free account

Abstract

A new group contribution method for the estimation of properties of pure organic compounds is presented. Estimation is performed at two levels: the basic level uses contributions from first‐order groups, while the next higher level uses a small set of second‐order groups having the first‐order groups as building blocks. Thus, the method provides both a first‐order approximation (first‐order group contributions) and a more accurate second‐order prediction (first‐ and second‐order group contributions). This article discusses methods for prediction of normal boiling point, normal melting point, critical pressure, critical temperature, critical volume, standard enthalpy of vaporization at 298 K, standard Gibbs energy, and standard enthalpy of formation at 298 K. The predictions are based exclusively on the molecular structure of the compound, and the method is able to distinguish among isomers. Compared to the currently‐used methods, this technique demonstrates significant improvements in accuracy and applicability.

Overview

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Integrity signals

Registry

Crossref · 10.1002/aic.690401011

Cites

1 of 1 references verified0 citation errors · 0 not checkable

Statistics

Verification

Claims the paper makes

The claims and statistics of this paper haven’t been checked yet.

Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.

A few free checks a day · papers already verified open instantly · results are public

Self-check

Percentages, sums and reported differences re-computed from the paper’s own numbers.

The self-check needs the paper’s full text.

Citations

Cites

Show all 1 references

Research works printed but not linked: 44

  1. Benson S. W., 1968, Thermochemical Kinetics
  2. Bondi A., 1968, Physical Properties of Molecular Crystals, Liquids and Glasses
  3. 10.1016/0378-3812(93)85018-H · doi:10.1016/0378-3812(93)85018-h
  4. Constantinou L., 1994, Computer‐Aided Product Design: Problem Formulation and Application, Proc. PSE Conf., 2, 345
  5. 10.1021/ie00026a034 · doi:10.1021/ie00026a034
  6. Constantinou L. R.Gani andJ. P.O'Connell “Estimation of the Acentric Factor and the Liquid Molar Volume at 298 K through a New Group Contribution Method ”Fluid Phase Equilib. in press (1994d). · DOI · Paper page
  7. 10.1021/ie00020a030 · doi:10.1021/ie00020a030
  8. Daubert T. E., 1989, Physical and Thermodynamic Properties of Pure Compounds: Data Compilation
  9. 10.1021/ie00089a023 · doi:10.1021/ie00089a023
  10. Derr E. L., 1969, Analytical Solutions of Groups, Inst. Chem. Eng. Symp. Ser. (London), 3, 40
  11. 10.1002/aic.690250129 · doi:10.1002/aic.690250129
  12. Fedors R. F., 1982, A Relationship between Chemical Structure and the Critical Temperature, Chem. Eng. Commun., 16, 149, 10.1080/00986448208911092 · doi:10.1080/00986448208911092
  13. Fredenslund Aa., 1977, Vapor Liquid Equilibria using INIFAC
  14. 10.1002/aic.690250130 · doi:10.1002/aic.690250130
  15. 10.1002/aic.690370905 · doi:10.1002/aic.690370905
  16. Gani R., 1990, Simulation Strategies for Design and Analysis of Complex Chemical Processes, Trans. IChemE, 68, 407
  17. 10.1016/0098-1354(89)85019-7 · doi:10.1016/0098-1354(89)85019-7
  18. 10.1016/0378-3812(89)80103-7 · doi:10.1016/0378-3812(89)80103-7
  19. 10.1021/ie00058a017 · doi:10.1021/ie00058a017
  20. Horvath A. L., 1992, Molecular Design
  21. 10.1021/i200032a021 · doi:10.1021/i200032a021
  22. Joback K. G., 1983, Estimation of Pure‐Component Properties from Group Contributions, Chem. Eng. Commun., 57, 233, 10.1080/00986448708960487 · DOI · Paper page
  23. 10.1016/0378-3812(83)80098-3 · doi:10.1016/0378-3812(83)80098-3
  24. 10.1002/aic.690300119 · doi:10.1002/aic.690300119
  25. 10.1021/j100824a505 · DOI
  26. 10.1021/je60029a039 · DOI
  27. 10.1016/0378-3812(93)85026-I · doi:10.1016/0378-3812(93)85026-i
  28. Lyman W. J., 1990, Handbook of Chemical Property Estimation Methods
  29. 10.1016/0378-3812(90)85098-U · doi:10.1016/0378-3812(90)85098-u
  30. Mavrovouniotis M. L., 1990, Estimation of Properties from Conjugate Forms of Molecular Structures: The ABC Approach, Ind. Eng. Chem. Res., 32, 1734
  31. 10.1021/i200026a020 · doi:10.1021/i200026a020
  32. 10.1006/jcht.1994.1036 · doi:10.1006/jcht.1994.1036
  33. 10.1080/08927029308022509 · doi:10.1080/08927029308022509
  34. Reid R. C., 1987, The Properties of Gases and Liquids
  35. Reid R. C., 1977, The Properties of Gases and Liquids
  36. 10.1038/365330a0 · DOI · Paper page
  37. 10.1021/je00055a031 · doi:10.1021/je00055a031
  38. 10.1016/0378-3812(90)85100-O · doi:10.1016/0378-3812(90)85100-o
  39. 10.1002/aic.690331219 · doi:10.1002/aic.690331219
  40. 10.1016/0378-3812(93)87015-S · doi:10.1016/0378-3812(93)87015-s
  41. 10.1016/0378-3812(91)90007-T · doi:10.1016/0378-3812(91)90007-t
  42. 10.1002/aic.690350119 · doi:10.1002/aic.690350119
  43. 10.1021/ie00053a010 · doi:10.1021/ie00053a010
  44. 10.1021/ie00053a011 · doi:10.1021/ie00053a011

Cited by

See all 1,226

Metadata

Authors
Constantinou, L., & Gani, R.
Venue
AIChE Journal
Publisher
Wiley
Published
1994-10
Volume
40
Issue
10
Pages
1697-1710
ISSN
  • 0001-1541 (ISSN-L)
  • 1547-5905
DOI
10.1002/aic.690401011
OpenAlex
W1979275139
Cited by
1,226
References
1
FWCI
8.93
Type
journal article
Language
en
Open access
closed
Licence
onlinelibrary.wiley.com/termsAndConditions#vor (vor, 3547 d)

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

How to cite

Cite CoChat for the checks on this page, and the paper for its own findings.

This page
CoChat. (2026). Citation check: New group contribution method for estimating properties of pure compounds. https://app.cochat.ai/papers/10.1002/aic.690401011
The paper
Constantinou, L., & Gani, R. (1994). New group contribution method for estimating properties of pure compounds. AIChE Journal. https://doi.org/10.1002/aic.690401011

Data sources

Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.