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1,3-Benzenedicarboxylic acid, dimethyl ester

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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.

Quantity Value Units Method Reference Comment
Deltafgas-629.2 ± 2.0kJ/molCcbRoux, Jimenez, et al., 1998ALS
Deltafgas-630.0kJ/molN/AColomina, Laynez, et al., 1972Value computed using «DELTA»fHsolid° value of -730.9±1.0 kj/mol from Colomina, Laynez, et al., 1972 and «DELTA»subH° value of 100.9 kj/mol from Roux, Jimenez, et al., 1998.; DRB

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References, Notes

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
Deltafsolid-730.1 ± 2.0kJ/molCcbRoux, Jimenez, et al., 1998 
Deltafsolid-730.9 ± 1.0kJ/molCcbColomina, Laynez, et al., 1972 
Quantity Value Units Method Reference Comment
Deltacsolid-4634.2 ± 1.5kJ/molCcbRoux, Jimenez, et al., 1998Corresponding «DELTA»fsolid = -730.1 kJ/mol (simple calculation by NIST; no Washburn corrections)
Deltacsolid-4633.37 ± 0.88kJ/molCcbColomina, Laynez, et al., 1972Corresponding «DELTA»fsolid = -730.88 kJ/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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil555.2KN/AWeast and Grasselli, 1989BS
Tboil555.KN/ABuckingham and Donaghy, 1982BS
Quantity Value Units Method Reference Comment
Tfus340.9 - 341.4KN/ABuckingham and Donaghy, 1982BS
Tfus340.7KN/ADozen, Fujishima, et al., 1978Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Ttriple341.5KN/ASteele, Chirico, et al., 1997Uncertainty assigned by TRC = 0.3 K; TRC
Quantity Value Units Method Reference Comment
Tc766.KN/ASteele, Chirico, et al., 1997Uncertainty assigned by TRC = 6. K; derived from fit of obs. vapor pressure; TRC
Quantity Value Units Method Reference Comment
Pc26.50barN/ASteele, Chirico, et al., 1997Uncertainty assigned by TRC = 2.00 bar; derived from fit of obs. vapor pressure; TRC
Quantity Value Units Method Reference Comment
rhoc1.761mol/lN/ASteele, Chirico, et al., 1997Uncertainty assigned by TRC = 0.13 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap77.2 ± 0.8kJ/molEB,IPSteele, Chirico, et al., 1997, 2Based on data from 350. - 607. K.; AC
Quantity Value Units Method Reference Comment
Deltasub100.7kJ/molCMaksimuk, Kabo, et al., 1998AC
Deltasub100.9 ± 0.2kJ/molCRoux, Jimenez, et al., 1998ALS
Deltasub100.9kJ/molN/ARoux, Jimenez, et al., 1998DRB
Deltasub100.9 ± 0.2kJ/molN/AVictoria Roux, Jime´nez, et al., 1998AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
397.20.016Weast and Grasselli, 1989BS
397.0.016Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
60.5408.A,GSStephenson and Malanowski, 1987Based on data from 393. - 550. K. See also Voitkevich, 1963.; AC

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
100.7 ± 0.2302.MEVictoria Roux, Jime´nez, et al., 1998Based on data from 295. - 309. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
25.3341.2Acree, 1993AC

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:


Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess

Quantity Value Units Method Reference Comment
Proton affinity (review)843.5kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity814.3kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.550032ECDKuhn, Levins, et al., 1968Done at constant temperature, accuracy uncertain: Chen and Wentworth, 1989;; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.84 ± 0.09EIKuhn, Levins, et al., 1968RDSH

IR Spectrum

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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

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Download spectrum in JCAMP-DX format.

Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, References, Notes

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

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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 Chuck Anderson, Aldrich Chemical Co.
NIST MS number 107396

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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.

Roux, Jimenez, et al., 1998
Roux, M.A.; Jimenez, P.; Davalos, J.Z.; Turrion, C.; Afeefy, H.Y.; Liebman, J.F., Enthalpies of formation of methyl benzenecarboxylates, J. Chem. Soc. Faraday Trans., 1998, 94, 887-890. [all data]

Colomina, Laynez, et al., 1972
Colomina, M.; Laynez, J.L.; Perez-Ossorio, R.; Turrion, C., Enthalpies of combustion and formation of six methyl esters of benzene carboxylic acids, J. Chem. Thermodyn., 1972, 4, 499-506. [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]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Dozen, Fujishima, et al., 1978
Dozen, Y.; Fujishima, S.; Shingu, H., Structures and fusion parameters of methoxycarbonyl-benzenes and -naphthalenes, Thermochim. Acta, 1978, 25, 2, 209, https://doi.org/10.1016/0040-6031(78)85008-4 . [all data]

Steele, Chirico, et al., 1997
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor Pressure, Heat Capacity, and Density along the Saturated Line, Measurements for Dimethyl Isophthalate, Dimethyl Carbonate, 1,3,5-Trimethyl benzene, Pentafluorophenol, 4-tert-Butylcatechol, .alp, J. Chem. Eng. Data, 1997, 42, 1008-20. [all data]

Steele, Chirico, et al., 1997, 2
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor Pressure, Heat Capacity, and Density along the Saturation Line, Measurements for Dimethyl Isophthalate, Dimethyl Carbonate, 1,3,5-Triethylbenzene, Pentafluorophenol, 4- tert -Butylcatechol, «alpha»-Methylstyrene, and N , N '-Bis(2-hydroxyethyl)ethylenediamine, J. Chem. Eng. Data, 1997, 42, 6, 1008-1020, https://doi.org/10.1021/je970102d . [all data]

Maksimuk, Kabo, et al., 1998
Maksimuk, Yury V.; Kabo, Gennady J.; Simirsky, Vladimir V.; Kozyro, Alexander A.; Sevruk, Victor M., Standard Enthalpies of Formation of Some Methyl Esters of Benzene Carboxylic Acids, J. Chem. Eng. Data, 1998, 43, 3, 293-298, https://doi.org/10.1021/je970116j . [all data]

Victoria Roux, Jime´nez, et al., 1998
Victoria Roux, María; Jime´nez, Pilar; Dávalos, Juan Z.; Turrión, Concepción; Afeefy, Hussein Y.; Liebman, Joel F., Enthalpies of formation of methyl benzenecarboxylates, Faraday Trans., 1998, 94, 7, 887-890, https://doi.org/10.1039/a800401c . [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]

Voitkevich, 1963
Voitkevich, S.A., Tr. Vses. Nauchn.-Issled. Inst. Sintetich. i Natural'n Dushistykh Veshchestv., 1963, 91. [all data]

Acree, 1993
Acree, William E., Thermodynamic properties of organic compounds, Thermochimica Acta, 1993, 219, 97-104, https://doi.org/10.1016/0040-6031(93)80486-T . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Kuhn, Levins, et al., 1968
Kuhn, W.F.; Levins, R.J.; Lilly, A.C., Jr., Electron affinities and ionization potentials of phthalate compounds, J. Chem. Phys., 1968, 49, 5550. [all data]

Chen and Wentworth, 1989
Chen, E.C.M.; Wentworth, W.E., Experimental Determination of Electron Affinities of Organic Molecules, Mol. Cryst. Liq. Cryst., 1989, 171, 271. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References