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Diethyl Phthalate

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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: Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas-158.1kcal/molN/ABaroody and Carpenter, 1972Value computed using «DELTA»fHliquid° value of -753.08 kj/mol from Baroody and Carpenter, 1972 and «DELTA»vapH° value of 91.7±4.6 kj/mol from missing citation.
Deltafgas-163.8 ± 3.1kcal/molN/AMedard and Thomas, 1952Value computed using «DELTA»fHliquid° value of -777±12 kj/mol from Medard and Thomas, 1952 and «DELTA»vapH° value of 91.7±4.6 kj/mol from missing citation.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid-179.99kcal/molCcrBaroody and Carpenter, 1972ALS
Deltafliquid-185.6 ± 2.8kcal/molCcbMedard and Thomas, 1952Reanalyzed by Cox and Pilcher, 1970, Original value = -183.6 kcal/mol; Author's hf291_condensed=-189.5 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Deltacliquid-1421.2 ± 2.8kcal/molCcbMedard and Thomas, 1952Reanalyzed by Cox and Pilcher, 1970, Original value = -1423.2 kcal/mol; Author's hf291_condensed=-189.5 kcal/mol; Corresponding «DELTA»fliquid = -185.62 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1451.7kcal/molCcbBall, 1931Corresponding «DELTA»fliquid = -155.1 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Deltacliquid-1452.59kcal/molCcbBall, 1931Corresponding «DELTA»fliquid = -154.23 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid101.60cal/mol*KN/AChang, Horman, et al., 1967DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
85.49298.15Fuchs, 1979DH
87.512298.15Chang, Horman, et al., 1967T = 10 to 360 K. Glass transition temperature about 180 K. Also data for annealed glass and quenched glass 10 to 170 K.; DH

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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil571.2KN/AWeast and Grasselli, 1989BS
Tboil571.KN/ABuckingham and Donaghy, 1982BS
Tboil571.65KN/APerkin, 1896Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Tfus272.8KN/ABuckingham and Donaghy, 1982BS
Tfus240.15KN/ATimmermans and Hennaut-Roland, 1955Uncertainty assigned by TRC = 1. K; TRC
Quantity Value Units Method Reference Comment
Ttriple269.92KN/AChang, Horman, et al., 1967, 2Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Deltavap19.6 ± 0.1kcal/molEB,MERohác, Ruzicka, et al., 2004AC
Deltavap20.9kcal/molEB,MERohác, Ruzicka, et al., 2004AC
Deltavap19.4 ± 0.2kcal/molGCCFuchs and Peacock, 1980AC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
430.0.013Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
20.7310.GSGrayson and Fosbraey, 2006Based on data from 307. - 333. K.; AC
17.8426.BGKatayama, 1988AC
18.6360.AStephenson and Malanowski, 1987Based on data from 345. - 453. K.; AC
14.1436.AStephenson and Malanowski, 1987Based on data from 421. - 570. K.; AC
21.10 ± 0.50233.VHoyer and Peperle, 1958Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 20.4 kcal/mol; ALS
15.8396.N/AStull, 1947Based on data from 381. - 567. 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
382.0 - 567.5.4442916.977-31.406Stull, 1947Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
4.2983269.92Chang, Horman, et al., 1967DH
4.300269.9Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
15.92269.92Chang, Horman, et al., 1967DH

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law 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

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

Methane, bromotrinitro- + 218.5Water + 11.25Oxygen + Diethyl Phthalate = Hydrogen bromide + 13Carbon dioxide + 1.5Nitrogen

By formula: CBrN3O6 + 218.5H2O + 11.25O2 + C12H14O4 = HBr + 13CO2 + 1.5N2

Quantity Value Units Method Reference Comment
Deltar-1517.74 ± 0.24kcal/molCcrCarpenter, Zimmer, et al., 1970liquid phase; The HBr is in 225H2O

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference
1200.5600.XN/A

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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: John E. Bartmess

Electron affinity determinations

EA (eV) Method Reference Comment
0.540014ECDKuhn, Levins, et al., 1968Done at constant temperature, accuracy uncertain: Chen and Wentworth, 1989;

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law 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

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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
NIST MS number 341377

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, Reaction thermochemistry data, Henry's Law 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.

Baroody and Carpenter, 1972
Baroody, E.E.; Carpenter, G.A., Heats of formation of propellant compounds (U), Rpt. Naval Ordnance Systems Command Task No. 331-003/067-1/UR2402-001 for Naval Ordance Station, Indian Head, MD, 1972, 1-9. [all data]

Medard and Thomas, 1952
Medard, L.; Thomas, M., Determination des chaleurs de combustion de douze composes organiques utilises dans les poudres et enplosies, Mem. Poudres, 1952, 34, 421-442. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Ball, 1931
Ball, A.M., Burning characteristics of smokeless powder, Ind. Eng. Chem., 1931, 23, 498-501. [all data]

Chang, Horman, et al., 1967
Chang, S.S.; Horman, J.A.; Bestul, A.B., Heat capacities and related thermal data for diethyl phthalate crystal, glass, and liquid to 360K, J. Res., 1967, NBS 71A, 293-305. [all data]

Fuchs, 1979
Fuchs, R., Heat capacities of some liquid aliphatic, alicyclic, and aromatic esters at 298.15 K, J. Chem. Thermodyn., 1979, 11, 959-961. [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]

Perkin, 1896
Perkin, W.H., LXIX. On Magnetic Rotatory Power, especially of Aromatic Compounds, J. Chem. Soc., 1896, 69, 1025-1257. [all data]

Timmermans and Hennaut-Roland, 1955
Timmermans, J.; Hennaut-Roland, M., Work of the International Bureau of Physical-Chemical Standards. IX. The Physical Constants of Twenty Organic Compounds, J. Chim. Phys. Phys.-Chim. Biol., 1955, 52, 223. [all data]

Chang, Horman, et al., 1967, 2
Chang, S.S.; Horman, J.A.; Bestul, A.B., Heat Capacities and Related Thermal Data for Diethyl Phthalate Crystal, Glass, and Liquid to 360 K, J. Res. Natl. Bur. Stand., Sect. A, 1967, 71, 293. [all data]

Rohác, Ruzicka, et al., 2004
Rohác, Vladislav; Ruzicka, Kvetoslav; Ruzicka, Vlastimil; Zaitsau, Dzmitry H.; Kabo, Gennady J.; Diky, Vladimir; Aim, Karel, Vapour pressure of diethyl phthalate, The Journal of Chemical Thermodynamics, 2004, 36, 11, 929-937, https://doi.org/10.1016/j.jct.2004.07.025 . [all data]

Fuchs and Peacock, 1980
Fuchs, Richard; Peacock, L. Alan, Heats of vaporization of esters by the gas chromatography--calorimetry method, Can. J. Chem., 1980, 58, 24, 2796-2799, https://doi.org/10.1139/v80-447 . [all data]

Grayson and Fosbraey, 2006
Grayson, B. Terence; Fosbraey, Lynda A., Determination of the vapour pressure of pesticides, Pestic. Sci., 2006, 13, 3, 269-278, https://doi.org/10.1002/ps.2780130308 . [all data]

Katayama, 1988
Katayama, Hirotake, Vapor pressures of diethyl, diisopropyl, and dibutyl phthalates at reduced pressures., Bull. Chem. Soc. Jpn., 1988, 61, 9, 3326-3328, https://doi.org/10.1246/bcsj.61.3326 . [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]

Hoyer and Peperle, 1958
Hoyer, H.; Peperle, W., Dampfdrunkmessungen an organischen substanzen und ihre sublimationswarmen, Z. Electrochem., 1958, 62, 61-66. [all data]

Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P., Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [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]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Carpenter, Zimmer, et al., 1970
Carpenter, G.A.; Zimmer, M.F.; Baroody, E.E.; Robb, R.A., Enthalpy of formation of bromotrinitromethane, J. Chem. Eng. Data, 1970, 15, 553-556. [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, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), References