Pyridine, 3,4-dimethyl-
- Formula: C7H9N
- Molecular weight: 107.1531
- IUPAC Standard InChIKey: NURQLCJSMXZBPC-UHFFFAOYSA-N
- CAS Registry Number: 583-58-4
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 3,4-Lutidine; 3,4-Dimethylpyridine; 3,4-Lutidene
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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 |
---|---|---|---|---|---|
ΔfH°gas | 16.7 | kcal/mol | N/A | Cox and Gundry, 1958 | Value computed using ΔfHliquid° value of 18.2 kj/mol from Cox and Gundry, 1958 and ΔvapH° value of 51.8 kj/mol from missing citation. |
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 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 |
---|---|---|---|---|---|
ΔfH°liquid | 4.35 | kcal/mol | Ccb | Cox and Gundry, 1958 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -970.14 | kcal/mol | Ccb | Cox and Gundry, 1958 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 57.533 | cal/mol*K | N/A | Steele, Chirico, et al., 1986 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
45.851 | 298.15 | Steele, Chirico, et al., 1986 | T = 10 to 450 K.; DH |
46.8 | 298. | Podoski, Rachwalska, et al., 1984 | T = 265 to 380 K. Data graphically only. Value given is estimated from graph.; DH |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- SOLUTION (10% CCl4 FOR 3800-1330, 10% CS2 FOR 1330-450 CM-1) $$ STRUCTURE VERIFIED BY SOLUTION SPECTRUM FROM ROY WARD, BRITISH PETROLEUM CHEMICALS INTERNATIONAL, LTD.; DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (10% CCl4 FOR 5000-1330, 10% CS2 FOR 1330-625 CM-1) $$ SALT ADDED TO BOTH SOLUTIONS; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- VAPOR (0.5 MICROLITER AT 150 C); NICOLET FTIR; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 CM-1 cm-1 resolution
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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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 | Japan AIST/NIMC Database- Spectrum MS-NW- 651 |
NIST MS number | 227864 |
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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | C78, Branched paraffin | 130. | 986.2 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
Packed | C78, Branched paraffin | 130. | 982.8 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
Packed | Apolane | 130. | 988. | Dutoit, 1991 | Column length: 3.7 m |
Capillary | SE-30 | 110. | 992. | Samusenko and Golovnya, 1988 | 25. m/0.32 mm/1. μm, He |
Capillary | SE-30 | 80. | 982. | Samusenko and Golovnya, 1988 | 25. m/0.32 mm/1. μm, He |
Capillary | OV-101 | 150. | 1000. | Morishita, Morimoto, et al., 1986 | N2; Column length: 20. m; Column diameter: 0.23 mm |
Packed | Apiezon L | 130. | 1018. | Shatts, Avots, et al., 1977 | He, Chromosorb W AW-DMCS; Column length: 2.4 m |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | PEG-40M | 110. | 1469. | Golovnya, Samusenko, et al., 1987 | He; Column length: 50. m; Column diameter: 0.3 mm |
Capillary | PEG-40M | 80. | 1441. | Golovnya, Samusenko, et al., 1987 | He; Column length: 50. m; Column diameter: 0.3 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Petro | 1001.3 | Lu, Zhao, et al., 2004 | 50. m/0.2 mm/0.5 μm, 2. K/min; Tstart: 50. C; Tend: 220. C |
Capillary | OV-101 | 989. | Golovnya, Samusenko, et al., 1988 | He, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 100. C |
Capillary | OV-101 | 988. | Golovnya, Samusenko, et al., 1988 | He, 8. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 70. C |
Capillary | OV-101 | 988. | Golovnya, Samusenko, et al., 1988 | He, 4. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 80. C |
Capillary | DB-5 | 1003. | Premecz and Ford, 1987 | He, 60. C @ 10. min, 10. K/min, 280. C @ 3. min; Column length: 30. m; Column diameter: 0.32 mm |
Capillary | DB-5 | 999. | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1455. | Kim, 2001 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 5. min, 2. K/min, 200. C @ 30. min |
Capillary | PEG-40M | 1473. | Golovnya, Samusenko, et al., 1988 | 25. m/0.32 mm/0.80 μm, He, 2. K/min; Tstart: 100. C |
Capillary | PEG-40M | 1483. | Golovnya, Samusenko, et al., 1988 | 25. m/0.32 mm/0.80 μm, He, 8. K/min; Tstart: 70. C |
Capillary | PEG-40M | 1470. | Golovnya, Samusenko, et al., 1988 | 25. m/0.32 mm/0.80 μm, He, 4. K/min; Tstart: 80. C |
Capillary | CAM | 1444. | Premecz and Ford, 1987 | He, 60. C @ 5. min, 5. K/min, 240. C @ 21. min; Column length: 15. m; Column diameter: 0.24 mm |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 999. | Kubec, Drhová, et al., 1999 | 30. m/0.25 mm/0.25 μm, N2, 40. C @ 3. min, 4. K/min, 240. C @ 10. min |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-30 | 1040. | Li, Gao, et al., 2000 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax | 1466. | Baltes and Bochmann, 1987 | Program: not specified |
Capillary | Carbowax | 1468. | Baltes and Bochmann, 1987 | Program: not specified |
Capillary | Carbowax | 1468. | Baltes and Bochmann, 1987 | Program: not specified |
Capillary | Carbowax | 1469. | Baltes and Bochmann, 1987 | Program: not specified |
Capillary | Carbowax | 1471. | Baltes and Bochmann, 1987 | Program: not specified |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 161.12 | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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.
Cox and Gundry, 1958
Cox, J.D.; Gundry, H.A.,
Heats of combustion. Part II. The six lutidines,
J. Chem. Soc., 1958, 1019-1022. [all data]
Steele, Chirico, et al., 1986
Steele, W.V.; Chirico, R.D.; Collier, W.B.; Hossenlopp, I.A.; Nguyen, A.; Strube, M.M.,
Thermochemical and thermophysical properties of organic nitrogen compounds found in fossil materials,
NIPER Report, 1986, 188, 112p. [all data]
Podoski, Rachwalska, et al., 1984
Podoski, T.; Rachwalska, M.; Mayer, J.,
The study of specific heat of liquid 3,4-dimethylpyridine by the adiabatic calorimetry method,
Physica B (Amsterdam), 1984, 125(2), 215-218. [all data]
Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E.,
Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups,
J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0
. [all data]
Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz.,
Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups,
J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S
. [all data]
Dutoit, 1991
Dutoit, J.,
Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases,
J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X
. [all data]
Samusenko and Golovnya, 1988
Samusenko, A.L.; Golovnya, R.V.,
Prediction of the retention indices of methyl pyridines and pyrazines in capillary gas chromatography based on the non-linear additivity of the sorption energy,
Chromatographia, 1988, 25, 6, 531-535, https://doi.org/10.1007/BF02324828
. [all data]
Morishita, Morimoto, et al., 1986
Morishita, F.; Morimoto, S.; Kojima, T.,
Prediction of molecular structures of aza-arenes by retention indices and fluorescence spectra,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 11, 688-692, https://doi.org/10.1002/jhrc.1240091120
. [all data]
Shatts, Avots, et al., 1977
Shatts, V.D.; Avots, A.A.; Belikov, V.A.,
Retention indices of alkylpyridines,
Zh. Anal. Khim., 1977, 32, 4, 631-638. [all data]
Golovnya, Samusenko, et al., 1987
Golovnya, R.V.; Samusenko, A.L.; Dmitriev, L.B.,
Predicting retention indices of methyl-substituted pyridines in gas capillary chromatogrpahy on the basis of the principle of the nonadditive change in the energy of sorption,
Izv. Akad. Nauk SSSR Ser. Khim., 1987, 10, 2234-2239. [all data]
Lu, Zhao, et al., 2004
Lu, X.; Zhao, M.; Kong, H.; Cai, J.; Wu, J.; Wu, M.; Hua, R.; Liu, J.; Xu, G.,
Characterization of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry (GC x GC/TOFMS) Part 2: Basic fraction,
J. Sep. Sci., 2004, 27, 1-2, 101-109, https://doi.org/10.1002/jssc.200301659
. [all data]
Golovnya, Samusenko, et al., 1988
Golovnya, R.V.; Samusenko, A.L.; Lyapin, V.A.,
Prediction of linear temperature programmed retention indices of methylpyridines in capillary gas chromatography,
Zh. Anal. Khim., 1988, 63, 2, 311-317. [all data]
Premecz and Ford, 1987
Premecz, J.E.; Ford, M.E.,
Gas chromatographic separation of substituted pyridines,
J. Chromatogr., 1987, 388, 23-35, https://doi.org/10.1016/S0021-9673(01)94463-2
. [all data]
Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E.,
Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603
. [all data]
Kim, 2001
Kim, J.S.,
Einfluss der Temperatur beim Rösten von Sesam auf Aroma und antioxidative Eigenschaften des Öls, PhD Thesis, Technischen Universität Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151. [all data]
Kubec, Drhová, et al., 1999
Kubec, R.; Drhová, V.; Velísek, J.,
Volatile compounds thermally generated from S-propylcysteine and S-propylcysteine sulfoxide - aroma precursors of Allium vegetables,
J. Agric. Food Chem., 1999, 47, 3, 1132-1138, https://doi.org/10.1021/jf980974z
. [all data]
Li, Gao, et al., 2000
Li, R.; Gao, S.-G.; Xiang, B.-R.,
Using improved BP neural network in predicting GC retention indices,
Computers appl. chem. (Chinese), 2000, 17, 1-2, 113-114. [all data]
Baltes and Bochmann, 1987
Baltes, W.; Bochmann, G.,
Model reactions on roast aroma formations, V. Mass spectrometric identification of pyrifines, oxazoles, and carbocyclic compounds from the reaction of serine and threonine with sucrose under the conditions of coffee roasting,
Z. Lebensm. Unters. Forsch., 1987, 185, 1, 5-9, https://doi.org/10.1007/BF01083331
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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