Benzaldehyde, 3-methyl-

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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 by: Robert L. Brown and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil472.2KN/AWeast and Grasselli, 1989 

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference
366.70.022Weast and Grasselli, 1989

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

C8H7O- + Hydrogen cation = Benzaldehyde, 3-methyl-

By formula: C8H7O- + H+ = C8H8O

Quantity Value Units Method Reference Comment
Δr371.3 ± 2.1kcal/molG+TSCaldwell and Bartmessgas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Δr364.2 ± 2.0kcal/molIMRECaldwell and Bartmessgas phase; value altered from reference due to change in acidity scale

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:
B - John E. Bartmess

View reactions leading to C8H8O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)200.8kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity193.1kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.408 ± 0.013ECDWentworth, Kao, et al., 1975B

De-protonation reactions

C8H7O- + Hydrogen cation = Benzaldehyde, 3-methyl-

By formula: C8H7O- + H+ = C8H8O

Quantity Value Units Method Reference Comment
Δr371.3 ± 2.1kcal/molG+TSCaldwell and Bartmessgas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr364.2 ± 2.0kcal/molIMRECaldwell and Bartmessgas phase; value altered from reference due to change in acidity scale; B

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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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 Japan AIST/NIMC Database- Spectrum MS-NW-3491
NIST MS number 229279

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
PackedOV-101140.1060.6Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-101160.1070.4Hassani and Meklati, 1992N2, Chromosorb G HP; Column length: 5. m
PackedApiezon L130.1081.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS1059.Vujisic L., Vuckovic I., et al., 200630. m/0.25 mm/0.25 μm, H2, 4.3 K/min; Tstart: 50. C; Tend: 285. C

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

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Column type Active phase I Reference Comment
CapillarySupelcowax-101624.Chung, Yung, et al., 200260. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillarySupelcowax-101624.Chung, Yung, et al., 200160. m/0.25 mm/0.25 μm, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS1086.Radulovic, Blagojevic, et al., 201030. m/0.25 mm/0.25 μm, Helium, 5. K/min, 290. C @ 10. min; Tstart: 70. C
CapillaryVF-5MS1047.Kowalski, 200830. m/0.25 mm/0.25 μm, Helium, 240. C @ 1. min, 20. K/min; Tend: 320. C
CapillaryUltra-11034.Okumura, 199125. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C
CapillarySE-301040.Heydanek and McGorrin, 198140. C @ 3. min, 3. K/min; Column length: 50. m; Column diameter: 0.5 mm; Tend: 170. C

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

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Column type Active phase I Reference Comment
CapillaryOV-1011056.Ebrahimi and Hadjmohammadi, 2006Program: not specified
CapillarySE-301053.Vinogradov, 2004Program: not specified
CapillaryMethyl Silicone1081.N/AProgram: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1611.Steullet and Guerin, 1994H2, 60. C @ 5. min, 8. K/min, 230. C @ 10. min; Column length: 30. m; Phase thickness: 0.25 μm
CapillaryDB-Wax1623.Steullet and Guerin, 1994H2, 60. C @ 5. min, 8. K/min, 230. C @ 10. min; Column length: 30. m; Phase thickness: 0.25 μm
CapillaryDB-Wax1626.Steullet and Guerin, 199430. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 8. K/min, 230. C @ 10. min
CapillaryDB-Wax1626.Steullet and Guerin, 199430. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 8. K/min, 230. C @ 10. min
CapillaryDB-Wax1627.Steullet and Guerin, 199430. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 8. K/min, 230. C @ 10. min
CapillaryDB-Wax1628.Steullet and Guerin, 199430. m/0.25 mm/0.25 μm, He, 60. C @ 5. min, 8. K/min, 230. C @ 10. min

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-Innowax1630.Narain, Galvao, et al., 200730. m/0.25 mm/0.25 μm, Helium; Program: 30 0C (5 min) 5 0C/min -> 100 0C (5 min) 1 0C/min -> 130 0C 10 0C/min -> 195 0C (45 min)
CapillaryCarbowax 20M1632.Vinogradov, 2004Program: not specified

References

Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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]

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

Wentworth, Kao, et al., 1975
Wentworth, W.E.; Kao, L.W.; Becker, R.S., Electron affinities of substituted aromatic compounds, J. Phys. Chem., 1975, 79, 1161. [all data]

Righezza, Hassani, et al., 1996
Righezza, M.; Hassani, A.; Meklati, B.Y.; Chrétien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 1996, 723, 1, 77-91, https://doi.org/10.1016/0021-9673(95)00816-0 . [all data]

Hassani and Meklati, 1992
Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 1992, 33, 5/6, 267-271, https://doi.org/10.1007/BF02276193 . [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Vujisic L., Vuckovic I., et al., 2006
Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S., Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia, Flavour Fragr. J., 2006, 21, 3, 458-461, https://doi.org/10.1002/ffj.1681 . [all data]

Chung, Yung, et al., 2002
Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S., Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry, Food Res. Int., 2002, 35, 1, 43-53, https://doi.org/10.1016/S0963-9969(01)00107-7 . [all data]

Chung, Yung, et al., 2001
Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 2001, 49, 1, 192-202, https://doi.org/10.1021/jf000692a . [all data]

Radulovic, Blagojevic, et al., 2010
Radulovic, N.; Blagojevic, P.; Palic, R., Comparative study of the leaf volatiles of Arctostaphylos uva-ursi (L.) Spreng. and Vaccinium vitis-idaea L. (Ericaceae), Molecules, 2010, 15, 9, 6168-6185, https://doi.org/10.3390/molecules15096168 . [all data]

Kowalski, 2008
Kowalski, R., Antimicrobial activity of essential oils and extracts of rosinweed (Silphoum trifoliatum and Silphium integrifolium) plants used by the American Indians, Flav. Fragr. J., 2008, 23, 6, 426-433, https://doi.org/10.1002/ffj.1901 . [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]

Heydanek and McGorrin, 1981
Heydanek, M.G.; McGorrin, R.J., Gas chromatography-mass spectroscopy identification of volatiles from rancid oat groats, J. Agric. Food Chem., 1981, 29, 5, 1093-1095, https://doi.org/10.1021/jf00107a051 . [all data]

Ebrahimi and Hadjmohammadi, 2006
Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., 2006, 25, 10, 836-845, https://doi.org/10.1002/qsar.200530145 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Steullet and Guerin, 1994
Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). I. Receptors within the Haller's organ capsule, J. Comp. Physiol. A, 1994, 174, 1, 27-38, https://doi.org/10.1007/BF00192003 . [all data]

Narain, Galvao, et al., 2007
Narain, N.; Galvao, M. deS.; Ferreira, D.DaS.; Navarro, D.M.A.F., Flavor biogeneration in Mangaba (Hancornia speciosa Gomes) fruit, BioEng. Campinas, 2007, 1, 1, 25-31. [all data]


Notes

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