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Benzene, 1-chloro-3-methyl-

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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
Deltacliquid-896. ± 2.kcal/molCcbSmith, Bjellerup, et al., 1953At 291.7 °K

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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil435.2KN/AWeast and Grasselli, 1989BS
Tboil431.2KN/AOgimachi, Andrews, et al., 1955Uncertainty assigned by TRC = 2. K; TRC
Tboil434.89KN/AStuckey and Saylor, 1940Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tfus225.35KN/AMartin, Yalkowsky, et al., 1979Uncertainty assigned by TRC = 0.5 K; TRC
Tfus224.26KN/ABrown and Stock, 1957Uncertainty assigned by TRC = 0.6 K; TRC
Tfus246.9KN/ATimmermans, 1934as reported in Chem. Abstracts; TRC
Tfus225.35KN/AHaase, 1893Uncertainty assigned by TRC = 2. K; TRC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
10.0388.N/ADykyj, Svoboda, et al., 1999Based on data from 373. - 435. K.; AC
10.4292.AStephenson and Malanowski, 1987Based on data from 277. - 436. K. See also Stull, 1947.; AC
11.0288.N/AStuckey and Saylor, 1940, 2Based on data from 273. - 348. 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
277.9 - 435.54.475771807.576-32.105Stull, 1947Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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: John E. Bartmess

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

C7H6Cl- + Hydrogen cation = Benzene, 1-chloro-3-methyl-

By formula: C7H6Cl- + H+ = C7H7Cl

Quantity Value Units Method Reference Comment
Deltar374.0 ± 2.1kcal/molG+TSCaldwell and Bartmessgas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Deltar366.9 ± 2.0kcal/molIMRECaldwell and Bartmessgas phase; value altered from reference due to change in acidity scale

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 114660

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References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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.

Smith, Bjellerup, et al., 1953
Smith, L.; Bjellerup, L.; Krook, S.; Westermark, H., Heats of combustion of organic chloro compounds determined by the "quartz wool" method, Acta Chem. Scand., 1953, 7, 65. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Ogimachi, Andrews, et al., 1955
Ogimachi, N.N.; Andrews, L.J.; Keefer, R.M., The Free Energies and Heats of Formation of Polyalkoxybenzene-Iodine Monochloride Complexes, J. Am. Chem. Soc., 1955, 77, 4202. [all data]

Stuckey and Saylor, 1940
Stuckey, J.M.; Saylor, J.H., Vapor Pressures of Organic Compounds I., J. Am. Chem. Soc., 1940, 62, 2922. [all data]

Martin, Yalkowsky, et al., 1979
Martin, E.L.; Yalkowsky, S.H.; Wells, J.E., J. Pharm. Sci., 1979, 68, 565. [all data]

Brown and Stock, 1957
Brown, H.C.; Stock, L.M., J. Am. Chem. Soc., 1957, 79, 5175. [all data]

Timmermans, 1934
Timmermans, J., Theory of Concentrated Solutions XII., Bull. Soc. Chim. Belg., 1934, 43, 626. [all data]

Haase, 1893
Haase, E., Chem. Ber., 1893, 26, 1053. [all data]

Dykyj, Svoboda, et al., 1999
Dykyj, J.; Svoboda, J.; Wilhoit, R.C.; Frenkel, M.L.; Hall, K.R., Vapor Pressure of Chemicals: Part A. Vapor Pressure and Antoine Constants for Hydrocarbons and Sulfur, Selenium, Tellurium and Hydrogen Containing Organic Compounds, Springer, Berlin, 1999, 373. [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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Stuckey and Saylor, 1940, 2
Stuckey, James M.; Saylor, John H., The Vapor Pressures of Some Organic Compounds. I. 1, J. Am. Chem. Soc., 1940, 62, 11, 2922-2925, https://doi.org/10.1021/ja01868a011 . [all data]

Caldwell and Bartmess
Caldwell, G.; Bartmess, J.E., , Unpublished results. [all data]


Notes

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