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Phenol, 2,4-bis(1-methylethyl)-

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Gas phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-60.73 ± 0.67kcal/molEqkNesterova, Pimerzin, et al., 1989Author was aware that data differs from previously reported values; Isomerization
Deltafgas-54.5kcal/molCcbBertholon, Giray, et al., 1971 

Condensed phase thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafliquid-75.kcal/molCcbBertholon, Giray, et al., 1971 
Quantity Value Units Method Reference Comment
Deltacliquid-1668.kcal/molCcbBertholon, Giray, et al., 1971Corresponding «DELTA»fliquid = -75. kcal/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Deltavap20.58kcal/molCBertholon, Giray, et al., 1971ALS
Deltavap19.6kcal/molN/ABertholon, Giray, et al., 1971DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
14.0410.AStephenson and Malanowski, 1987Based on data from 395. - 528. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
395. - 528.4.569482073.116-73.884von Terres, Gebert, et al., 1955Coefficents calculated by NIST from author's data.

Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Phenol + Phenol, 2,4-bis(1-methylethyl)- = Phenol, 2-(1-methylethyl)- + p-Cumenol

By formula: C6H6O + C12H18O = C9H12O + C9H12O

Quantity Value Units Method Reference Comment
Deltar-0.2 ± 0.24kcal/molEqkNesterova, Pimerzin, et al., 1989liquid phase; Isomerization
Deltar-0.16 ± 0.24kcal/molEqkNesterova, Pilyshchikov, et al., 1983liquid phase; GC

Phenol, 2,4,6-tris(1-methylethyl)- + Phenol, 2-(1-methylethyl)- = Propofol + Phenol, 2,4-bis(1-methylethyl)-

By formula: C15H24O + C9H12O = C12H18O + C12H18O

Quantity Value Units Method Reference Comment
Deltar0.0 ± 0.20kcal/molEqkNesterova, Pilyshchikov, et al., 1983liquid phase; CG

Phenol, 2,4-bis(1-methylethyl)- = Phenol, 2,5-bis(1-methylethyl)-

By formula: C12H18O = C12H18O

Quantity Value Units Method Reference Comment
Deltar-0.30 ± 0.02kcal/molEqkNesterova, Pilyshchikov, et al., 1983liquid phase; GC

Propofol = Phenol, 2,4-bis(1-methylethyl)-

By formula: C12H18O = C12H18O

Quantity Value Units Method Reference Comment
Deltar-2.22 ± 0.78kcal/molEqkNesterova, Pilyshchikov, et al., 1983liquid phase; GC

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-IW-3810
NIST MS number 236408

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Nesterova, Pimerzin, et al., 1989
Nesterova, T.N.; Pimerzin, A.A.; Rozhnov, A.M.; Karlina, T.N., Equilibria for the isomerization of (secondary-alkyl)phenols and cyclohexylphenols, J. Chem. Thermodyn., 1989, 21, 385-395. [all data]

Bertholon, Giray, et al., 1971
Bertholon, G.; Giray, M.; Perrin, R.; Vincent-Falquet-Berny, M.F., No. 532. - Etude physicochimique des phenols. OX. - Ethanlpies de combustion et energies de resonance des alcoyl et aryphenols, Bull. Soc. Chim. France, 1971, 3180-3187. [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

von Terres, Gebert, et al., 1955
von Terres, E.; Gebert, F.; Hulsemann, H.; Petereit, H.; Toepsch, H.; Ruppert, W., Zur Kenntnis der physikalisch-chemischen Grundlagen der Gewinnung und Zerlegung der Phenolfraktionen von Steinkohlenteer und Braunkohlenschwelteer. IV. Mitteilung Die Dampfdrucke von Phenol und Phenolderivaten, Brennst.-Chem., 1955, 36, 272-274. [all data]

Nesterova, Pilyshchikov, et al., 1983
Nesterova, T.N.; Pilyshchikov, V.A.; Rozhnov, A.M., Chemical Equilibrium in the system isopropylphenols-phenol, J. Appl. Chem. USSR, 1983, 56, 1257-1261. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), References