Benzene, 1,4-dimethoxy-

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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

Quantity Value Units Method Reference Comment
Tboil485.8KN/AWeast and Grasselli, 1989BS
Tboil485.8KN/APerkin, 1896Uncertainty assigned by TRC = 1.5 K; TRC
Quantity Value Units Method Reference Comment
Tfus329.KN/AVowinkel, 1966Uncertainty assigned by TRC = 3. K; TRC
Tfus329.45KN/ANagakura and Baba, 1952Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
Δsub84.1 ± 2.3kJ/molCMatos, Miranda, et al., 2000AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
382.20.027Weast and Grasselli, 1989BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
62.1313.AStephenson and Malanowski, 1987Based on data from 298. to 357. K.; AC

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:


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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Additional Data

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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)

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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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Due to licensing restrictions, this spectrum cannot be downloaded.

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 113405

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.


Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillarySE-30100.1143.4Tudor, 199740. m/0.35 mm/0.35 μm
PackedApiezon L100.1143.Bogoslovsky, Anvaer, et al., 1978Chromatone N AW DNCS
PackedApiezon L150.1159.Bogoslovsky, Anvaer, et al., 1978Chromatone N AW DNCS

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-51170.Zhao J.Y., Liu J.M., et al., 200630. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 10. K/min, 250. C @ 10. min
CapillaryHP-51163.Fokialakis, Magiatis, et al., 200230. m/0.25 mm/0.25 μm, 60. C @ 5. min, 3. K/min; Tend: 280. C
CapillarySE-541165.21Yin, Xiu, et al., 200135. C @ 3. min, 4. K/min, 230. C @ 10. min; Column length: 25. m; Column diameter: 0.31 mm
CapillarySE-541167.74Yin, Xiu, et al., 200135. C @ 3. min, 4. K/min, 230. C @ 10. min; Column length: 25. m; Column diameter: 0.31 mm

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryVF-5MS1180.1Tret'yakov, 200830. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C
CapillaryVF-5MS1177.Tret'yakov, 200830. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C

Van Den Dool and Kratz RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax1727.Cantergiani, Brevard, et al., 200130. m/0.25 mm/0.25 μm; Program: 20C(30s) => fast => 60C => 4C/min => 220C (20min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryVF-5 MS1185.Souza, Re-Poppi, et al., 201230. m/0.25 mm/0.25 μm, Helium, 60. C @ 1. min, 6. K/min, 280. C @ 3. min
CapillaryZP-51175.Füssel, Dötterl, et al., 200760. m/0.25 mm/0.25 μm, He, 40. C @ 7. min, 6. K/min, 260. C @ 1. min
CapillaryHP-5MS1165.Bozin, Mimicá-Dukic, et al., 200630. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 60. C; Tend: 280. C
CapillaryCP Sil 8 CB1168.Li, Lee, et al., 200630. m/0.25 mm/0.25 μm, 40. C @ 5. min, 3. K/min, 250. C @ 20. min
CapillaryHP-1011158.Mastelic, Jerkovic, et al., 200625. m/0.2 mm/0.2 μm, He, 70. C @ 2. min, 3. K/min, 200. C @ 15. min
CapillaryDB-11128.Park, Lee, et al., 200460. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
CapillaryDB-11130.Park, Lee, et al., 200460. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
CapillaryDB-11130.Park, Lee, et al., 200460. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
CapillaryDB-11132.Park, Lee, et al., 200460. m/0.32 mm/0.25 μm, He, 35. C @ 4. min, 2. K/min, 230. C @ 25. min
CapillaryCBP-11122.Lamarque, Maestri, et al., 1998He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 240. C
CapillaryCP Sil 5 CB1171.Bos, Woerdenbag, et al., 199725. m/0.32 mm/0.25 μm, N2, 4. K/min; Tstart: 50. C; Tend: 290. C
CapillaryDB-11122.Guy and Vernin, 1996He, 70. C @ 5. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 300. C
CapillaryUltra-11131.Okumura, 199125. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryVF-51172.Shivashankar, Roy, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (2 min) 3 0C/min -> 200 0C (3 min) 10 0C/min -> 220 0C (8 min)
CapillaryVF-51186.Shivashankar, Roy, et al., 201230. m/0.25 mm/0.25 μm, Helium; Program: not specified
CapillarySE-301145.Vinogradov, 2004Program: not specified
CapillaryHP-5MS1192.Ansorena, Gimeno, et al., 200130. m/0.25 mm/0.25 μm, He; Program: 40C (10min) => 3C/min => 120C => 10C/min => 250C (5min)
CapillaryPolydimethyl siloxane1145.Spanier, Shahidi, et al., 2001Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryAT-Wax1752.Kiss, Csoka, et al., 201160. m/0.25 mm/0.25 μm, Helium, 4. K/min; Tstart: 60. C; Tend: 280. C
CapillaryDB-Wax1728.Dregus and Engel, 200360. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 4. K/min, 230. C @ 25. min
CapillarySupelcowax-101747.Lamarque, Maestri, et al., 1998He, 4. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 240. C
CapillaryPEG-20M1759.Awano, Honda, et al., 1997He, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 210. C
CapillaryTC-Wax1747.Shuichi, Masazumi, et al., 199680. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C
CapillaryDB-Wax1750.Andersen J.F., Mikolajczak K.L., et al., 1987Helium, 40. C @ 1. min, 6. K/min; Column length: 30. m; Column diameter: 0.32 mm; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1757.Caldentey, Daria Fumi, et al., 199830. m/0.25 mm/0.25 μm, He; Program: 25C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C

References

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes

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

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]

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

Vowinkel, 1966
Vowinkel, E., Preparation of Aryl Alky8 Ethers by Means of O-Alkyl-N,N'-dicyclohexyl- isoureas, Chem. Ber., 1966, 99, 1479-84. [all data]

Nagakura and Baba, 1952
Nagakura, S.; Baba, H., Dipole moments and near-ultraviolet absorption of some monosubsti- tuted benzenes--the effect of solvents and hydrogen bonding., J. Am. Chem. Soc., 1952, 74, 5693. [all data]

Matos, Miranda, et al., 2000
Matos, M.A.R.; Miranda, M.S.; Morais, V.M.F., Calorimetric and Theoretical Determination of Standard Enthalpies of Formation of Dimethoxy- and Trimethoxybenzene Isomers, J. Phys. Chem. A, 2000, 104, 40, 9260-9265, https://doi.org/10.1021/jp001928g . [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]

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]

Zhao J.Y., Liu J.M., et al., 2006
Zhao J.Y.; Liu J.M.; Zhang X.Y.; Liu Z.J.; Tsering T.; Zhong Y.; Nan P., Chemical composition of the volatiles of three wild Bergenia species from western China, Flavour Fragr. J., 2006, 21, 3, 431-434, https://doi.org/10.1002/ffj.1689 . [all data]

Fokialakis, Magiatis, et al., 2002
Fokialakis, N.; Magiatis, P.; Mitaku, S., Essential oil constituents of Valeriana italica and Valeriana tuberosa. Stereochemical and conformational study of 15-acetoxyvaleranone, Z. Naturforsch., 2002, 57c, 791-796. [all data]

Yin, Xiu, et al., 2001
Yin, W.; Xiu, Z.; Aijin, H., Analysis of the volatile components in trogopterorum feces by capillary gas chromatography and gas chromatography/mass spectrometry, Fenxi Huaxue, 2001, 29, 2, 195-198. [all data]

Tret'yakov, 2008
Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2008. [all data]

Cantergiani, Brevard, et al., 2001
Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amadò, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 2001, 212, 6, 648-657, https://doi.org/10.1007/s002170100305 . [all data]

Souza, Re-Poppi, et al., 2012
Souza, J.B.G.; Re-Poppi, N.; Raposo, J.L.(Jr)., Characterization of pyroligneous acid used in agriculture by gas chromatography - mass spectrometry (in press), J. Braz. Chem. Soc., 2012, 00, 00, 1-8. [all data]

Füssel, Dötterl, et al., 2007
Füssel, U.; Dötterl, S.; Jürgens, A.; Aas, G., Inter- and intraspecific variation in floral scent in the genus Salix and its implication for pollination, J. Chem. Ecol., 2007, 33, 4, 749-765, https://doi.org/10.1007/s10886-007-9257-6 . [all data]

Bozin, Mimicá-Dukic, et al., 2006
Bozin, B.; Mimicá-Dukic, N.; Simin, N.; Anackov, G., Characterization of the volatile composition of essential oils of some lamiaceae spices and the antimicrobial and antioxidant activities of the entire oils, J. Agric. Food Chem., 2006, 54, 5, 1822-1828, https://doi.org/10.1021/jf051922u . [all data]

Li, Lee, et al., 2006
Li, Z.-G.; Lee, M.-R.; Shen, D.-L., Analysis of volatile compounds emitted from fresh Syringa oblata flowers in different florescence by headspace solid-phase microextraction-gas chromatography-mass spectrometry, Anal. Chim. Acta., 2006, 576, 1, 43-49, https://doi.org/10.1016/j.aca.2006.01.074 . [all data]

Mastelic, Jerkovic, et al., 2006
Mastelic, J.; Jerkovic, I.; Mesic, M., Volatile constituents from flowers, leaves, bark and wood of Prunus mahaleb L., Flavour Fragr. J., 2006, 21, 2, 306-313, https://doi.org/10.1002/ffj.1596 . [all data]

Park, Lee, et al., 2004
Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 2004, 19, 4, 287-292, https://doi.org/10.1002/ffj.1345 . [all data]

Lamarque, Maestri, et al., 1998
Lamarque, A.L.; Maestri, D.M.; Zygadlo, J.A.; Grosso, N.R., Volatile constituents from flowers of Acacia caven (Mol.) Mol. var. caven, Acacia aroma Gill. ex Hook., Erythrina crista-galli L. and Calliandra tweedii Benth., Flavour Fragr. J., 1998, 13, 4, 266-268, https://doi.org/10.1002/(SICI)1099-1026(1998070)13:4<266::AID-FFJ739>3.0.CO;2-5 . [all data]

Bos, Woerdenbag, et al., 1997
Bos, R.; Woerdenbag, H.J.; Hendriks, H.; Smit, H.F.; Wikström, H.V.; Scheffer, J.J.C., Composition of the essential oil from roots and rhizomes of Valeriana wallichii DC, Flavour Fragr. J., 1997, 12, 2, 123-131, https://doi.org/10.1002/(SICI)1099-1026(199703)12:2<123::AID-FFJ613>3.0.CO;2-4 . [all data]

Guy and Vernin, 1996
Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 1996, 8, 4, 455-462, https://doi.org/10.1080/10412905.1996.9700666 . [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Shivashankar, Roy, et al., 2012
Shivashankar, S.; Roy, T.K.; Moorthy, P.N.R., Headspace solid phase micro extraction and GC/MS analysis of the volatile components in seed and cake of Azadirachta indica A. juss, Chem. Bull. of Politechnika Univ. Timisoara, Romania, 2012, 57(71), 1, 1-6. [all data]

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Ansorena, Gimeno, et al., 2001
Ansorena, D.; Gimeno, O.; Astiasarán, I.; Bello, J., Analysis of volatile compounds by GC-MS of a dry fermented sausage: chorizo de Pamplona, Food Res. Int., 2001, 34, 1, 67-75, https://doi.org/10.1016/S0963-9969(00)00133-2 . [all data]

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Kiss, Csoka, et al., 2011
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Dregus and Engel, 2003
Dregus, M.; Engel, K.-H., Volatile constituents of uncooked Rhubarb (Rheum rhabarbarum L.) stalks, J. Agric. Food Chem., 2003, 51, 22, 6530-6536, https://doi.org/10.1021/jf030399l . [all data]

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Shuichi, Masazumi, et al., 1996
Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 1996, 70, 2, 151-160. [all data]

Andersen J.F., Mikolajczak K.L., et al., 1987
Andersen J.F.; Mikolajczak K.L.; Reed D.K., Analysis of peach bark volatiles and their electroantennogram activity with lesser pechtree borer, Synanthedon pictipes (Grote and Robinson), J. Chem. Ecol., 1987, 13, 11, 2103-2114, https://doi.org/10.1007/BF01012874 . [all data]

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Notes

Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References