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- W4240474759 abstract "A new group contribution method based on position group contribution additivity is developed and applied for the prediction of critical pressure Pc of pure organic compounds involving the carbon chain from C2 to C18. Contributions for organic compounds containing oxygen, nitrogen, chlorine, bromine, and sulfur are given. Also, the proposed method is compared against other predictive methods. The overall average absolute errors for critical pressure Pc predictions of 232 organic compounds is 0.08 MPa and 2.4 % mean absolute relative derivation, which is compared to 0.19 MPa and 5.1 % with the method of Joback, and 0.21 MPa and 5.4 % with the method of Constantinou and Gani. Owing to the utilization of the position correlation factor, the proposed method outperforms the other alternatives both in accuracy and generality, especially in the capability of distinguishing between isomers. Moreover, critical pressure Pc can be estimated from the chemical structure alone, which demonstrates that this new position contribution group method is fully predictive." @default.
- W4240474759 created "2022-05-12" @default.
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- W4240474759 date "2008-06-26" @default.
- W4240474759 modified "2023-10-17" @default.
- W4240474759 title "Position Group Contribution Method for the Prediction of Critical Pressure of Organic Compounds" @default.
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- W4240474759 doi "https://doi.org/10.1021/je800207c" @default.
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