p-Xylene

Formula: C₈H₁₀
Molecular weight: 106.1650
IUPAC Standard InChI: InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
IUPAC Standard InChIKey: URLKBWYHVLBVBO-UHFFFAOYSA-N
CAS Registry Number: 106-42-3
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.
Isotopologues:
- 1,4-Di(methyl-d3)benzene-d4
Other names: Benzene, 1,4-dimethyl-; p-Dimethylbenzene; p-Xylol; 1,4-Dimethylbenzene; 1,4-Xylene; p-Methyltoluene; para-Xylene; Chromar; Scintillar; 4-Methyltoluene; NSC 72419; UN 1307; 1,4-dimethyl-benzene ( p-xylene)
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Other data available:
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- Gas Phase Kinetics Database
- NIST Polycyclic Aromatic Hydrocarbon Structure Index
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Normal alkane RI, non-polar column, temperature ramp

Go To: Top, References, Notes

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Polydimethyl siloxane: CP-Sil 5 CB	HP-5 MS	Petrocol DH	DB-5	VF-5 MS
Column length (m)	60.	30.	100.	30.	60.
Carrier gas	Helium	Helium	Helium	Helium	Helium
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.32
Phase thickness (μm)	1.0	0.25	0.50	0.25	0.25
T_start (C)	45.	35.	20.	40.	30.
T_end (C)	210.	300.	220.	250.	260.
Heat rate (K/min)	3.6	3.	15.	8.	2.
Initial hold (min)	1.45	5.	15.	2.
Final hold (min)	2.72	15.	30.	5.	28.
I	862.	865.	858.	868.	867.
Reference	Bramston-Cook, 2013	Kotowska, Zalikowski, et al., 2012	Supelco, 2012	Czerny, Brueckner, et al., 2011	Leffingwell and Alford, 2011
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	VF-5 MS	PONA	HP-5	VF-5MS	SPB-5
Column length (m)	60.	50.	10.	30.	60.
Carrier gas	Helium	Nitrogen	Helium
Substrate
Column diameter (mm)	0.32	0.20	0.10	0.25	0.32
Phase thickness (μm)	0.25	0.50	0.40	0.25	1.
T_start (C)	30.	35.	40.	40.	40.
T_end (C)	260.	200.	280.	250.	230.
Heat rate (K/min)	2.	2.	20.	7.	3.
Initial hold (min)		15.	1.		5.
Final hold (min)	28.	10.	1.		5.
I	872.	861.	899.	856.	874.
Reference	Leffingwell and Alford, 2011	Zhang, Ding, et al., 2009	Mildner-Szkudlarz and Jelen, 2008	Ghiasvand, Setkova, et al., 2007	Vasta, Ratel, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	HP-1	HP-1	HP-1	HP-1
Column length (m)	60.	50.	50.	50.	50.
Carrier gas		N2	He	He	He
Substrate
Column diameter (mm)	0.32	0.2	0.2	0.2	0.2
Phase thickness (μm)	1.	0.33	0.33	0.5	0.33
T_start (C)	40.	60.	60.	60.	60.
T_end (C)	230.	250.	250.	250.	250.
Heat rate (K/min)	3.	2.	2.	2.	2.
Initial hold (min)	5.		4.		4.
Final hold (min)	5.	20.	30.	120.	30.
I	876.	853.	854.	853.	853.
Reference	Vasta, Ratel, et al., 2007	Berlioz, Cordella, et al., 2006	Castel, Fernandez, et al., 2006	Castel, Fernandez, et al., 2006, 2	Castel, Fernandez, et al., 2006, 2
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-5	HP-1	DB-5	DB-5	SPB-5
Column length (m)	30.	50.	60.	30.	60.
Carrier gas	He	N2	He	H2	Helium
Substrate
Column diameter (mm)	0.25	0.2	0.25	0.25	0.32
Phase thickness (μm)	0.25	0.33	0.25	0.25	1.0
T_start (C)	60.	60.	35.	60.	30.
T_end (C)	250.	250.	280.	280.	230.
Heat rate (K/min)	4.	2.	5.	4.	3.
Initial hold (min)	2.		2.	10.
Final hold (min)	20.	20.	4.	40.
I	884.	856.	870.	884.	868.
Reference	Pino, Marbot, et al., 2005	Cavalli, Fernandez, et al., 2004	Dhanda, Pegg, et al., 2003	Pino, Marbot, et al., 2003	Sebastian, Viallon-Fernandez, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	SPB-1	SPB-1	HP-5	SPB-5	SPB-5
Column length (m)	30.	30.	30.	60.	30.
Carrier gas	He	He		He	Helium
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25		0.25	0.25
T_start (C)	40.	40.	50.	50.	60.
T_end (C)	200.	200.	200.	240.	250.
Heat rate (K/min)	3.	3.	3.	5.	4.
Initial hold (min)	10.	10.		3.	2.
Final hold (min)				10.	20.
I	849.	848.	864.	875.	884.
Reference	Vichi, Castellote, et al., 2003	Vichi, Pizzale, et al., 2003	Isidorov and Jdanova, 2002	Kim and Lee, 2002	Pino, Marbot, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-5	BP-1	Methyl Silicone	HP-5
Column length (m)	30.	30.	50.	60.	25.
Carrier gas	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.22	0.25	0.20
Phase thickness (μm)	0.25	0.25	0.75	0.25	0.33
T_start (C)	60.	60.	50.	40.	50.
T_end (C)	240.	240.	200.	220.	180.
Heat rate (K/min)	3.	3.	5.	5.	5.
Initial hold (min)				10.	3.
Final hold (min)
I	872.	883.	864.	857.41	868.
Reference	Tellez, Khan, et al., 2002	Tellez, Schrader, et al., 2001	Health Safety Executive, 2000	Baraldi, Rapparini, et al., 1999	Jung, Wichmann, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	OV-1	OV-101	DB-5	HP-5
Column length (m)	30.		50.	60.	30.
Carrier gas			Helium		He
Substrate
Column diameter (mm)	0.32		0.20	0.32	0.25
Phase thickness (μm)	1.		0.50	1.	0.25
T_start (C)	40.	50.	30.	40.	35.
T_end (C)	200.	160.	100.	200.	300.
Heat rate (K/min)	3.	2.	1.	3.	10.
Initial hold (min)	5.		6.	5.	2.
Final hold (min)				2.	10.
I	872.	860.	857.	865.	875.8
Reference	Meynier, Novelli, et al., 1999	Orav, Kailas, et al., 1999	Orav, Kailas, et al., 1999, 2	Kondjoyan, Viallon, et al., 1997	Wang and Fingas, 1995
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5 MS	DB-1	DB-1	DB-1	OV-1
Column length (m)	30.	30.	30.	60.	50.
Carrier gas	Helium	He	He	He	H2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.32	0.32
Phase thickness (μm)		0.25	0.25	1.2	0.52
T_start (C)	50.	50.	50.	30.	30.
T_end (C)	250.	240.	240.	240.
Heat rate (K/min)	4.	5.	5.	3.	1.
Initial hold (min)		3.	3.	10.
Final hold (min)
I	865.	854.	859.	860.	849.
Reference	Gomez and Ledbetter, 1994	Shiota, 1993	Shiota, 1993	Ciccioli, Cecinato, et al., 1992	Guan, Zheng, et al., 1992
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-1	CP Sil 5 CB	OV-101	OV-101	DB-1
Column length (m)	50.	25.	50.	54.	60.
Carrier gas	H2	He	He	Helium
Substrate
Column diameter (mm)	0.32	0.32	0.32	0.26	0.32
Phase thickness (μm)	0.52	0.45	0.5
T_start (C)	35.	0.	50.	50.	50.
T_end (C)		320.	250.	240.	230.
Heat rate (K/min)	2.	3.	4.	5.	4.
Initial hold (min)		5.		0.
Final hold (min)		10.		0.	10.
I	852.	851.	848.	859.	853.
Reference	Guan, Zheng, et al., 1992	Hartgers, Damste, et al., 1992	Misharina, Golovnya, et al., 1991	Zenkevich and Ventura, 1991	Binder, Benson, et al., 1990
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	HP-1	HP-1	HP-1	HP-1
Column length (m)		12.	12.	12.	25.
Carrier gas
Substrate
Column diameter (mm)		0.2	0.2	0.2	0.32
Phase thickness (μm)		0.33	0.33	0.33	0.52
T_start (C)	50.	40.	40.	40.	40.
T_end (C)	230.
Heat rate (K/min)	4.	16.	4.	8.	8.
Initial hold (min)		0.395	0.4	0.801	0.8
Final hold (min)	10.
I	853.	853.8	847.7	854.	855.1
Reference	Binder, Turner, et al., 1990	Yin and Sun, 1990	Yin and Sun, 1990	Yin and Sun, 1990	Yin and Sun, 1990
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-1	OV-101	OV-101	OV-101	Squalane
Column length (m)	50.	50.	50.	50.	100.
Carrier gas		He	N2	N2
Substrate
Column diameter (mm)	0.2	0.20	0.25	0.25	0.25
Phase thickness (μm)	0.11
T_start (C)	40.	80.	80.	80.
T_end (C)		190.	200.	200.
Heat rate (K/min)	6.	1.	2.	2.	0.1
Initial hold (min)	3.194
Final hold (min)
I	854.9	866.	860.	861.	849.3
Reference	Yin and Sun, 1990	Matisová, Kovacicová, et al., 1989	Sugisawa, Yang, et al., 1989	Sugisawa, Yang, et al., 1989	Krupcik, Cellar, et al., 1986
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Squalane	Squalane	Squalane	Squalane	Squalane
Column length (m)	100.	100.	100.	100.	180.
Carrier gas
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)
T_start (C)					40.
T_end (C)
Heat rate (K/min)	0.2	0.4	0.6	0.8	0.1
Initial hold (min)
Final hold (min)
I	851.5	854.7	857.1	859.1	848.
Reference	Krupcik, Cellar, et al., 1986	Krupcik, Cellar, et al., 1986	Krupcik, Cellar, et al., 1986	Krupcik, Cellar, et al., 1986	Krupcik, Cellar, et al., 1986, 2
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Squalane	Squalane	Squalane	Squalane	DB-1
Column length (m)	180.	180.	180.	180.	50.
Carrier gas
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.32
Phase thickness (μm)
T_start (C)	40.	40.	40.	40.	0.
T_end (C)					250.
Heat rate (K/min)	0.2	0.4	0.6	0.8	3.
Initial hold (min)
Final hold (min)
I	851.	854.	856.	858.	851.
Reference	Krupcik, Cellar, et al., 1986, 2	Krupcik, Cellar, et al., 1986, 2	Krupcik, Cellar, et al., 1986, 2	Krupcik, Cellar, et al., 1986, 2	Habu, Flath, et al., 1985
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Packed
Active phase	OV-101	SE-30	Apiezon L
Column length (m)	50.	50.	2.
Carrier gas	He	He
Substrate			Chromosorb G-AW-DMCS
Column diameter (mm)	0.31	0.5
Phase thickness (μm)
T_start (C)	0.	40.	25.
T_end (C)	225.	170.
Heat rate (K/min)	3.	3.	10.
Initial hold (min)	1.	3.
Final hold (min)
I	852.	854.	832.
Reference	del Rosario, de Lumen, et al., 1984	Heydanek and McGorrin, 1981	Dahlmann, Köser, et al., 1979
Comment	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes

Bramston-Cook, 2013
Bramston-Cook, R., Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]

Kotowska, Zalikowski, et al., 2012
Kotowska, U.; Zalikowski, M.; Isidorov, V.A., HS-SPME/GC-MS analysis of volatile and semi-volatile organic compounds emitted from municipal sewage sludge, Environ. Monit. Asses., 2012, 184, 5, 2893-2907, https://doi.org/10.1007/s10661-011-2158-8 . [all data]

Supelco, 2012
Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]

Czerny, Brueckner, et al., 2011
Czerny, M.; Brueckner, R.; Kirchoff, E.; Schmitt, R.; Buettner, A., The influence of molecular structure on odor qualities and odor detection thresholds of volatile alkylated phenols, Chem. Senses, 2011, 1-15, retrieved from http://chemie.oxfordjournals.org. [all data]

Leffingwell and Alford, 2011
Leffingwell, J.; Alford, E.D., Volatile constituents of the giant pufball mushroom (Calvatia gigantea), Leffingwell Rep., 2011, 4, 1-17. [all data]

Zhang, Ding, et al., 2009
Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 2009, 70, 3/4, 511-518, https://doi.org/10.1365/s10337-009-1174-0 . [all data]

Mildner-Szkudlarz and Jelen, 2008
Mildner-Szkudlarz, S.; Jelen, H.H., The potential of different techniques for volatile compounds analysis coupled with PCA for the detection of the adulteration of olive oil with hazelnut oil, Food Chem., 2008, 110, 3, 751-761, https://doi.org/10.1016/j.foodchem.2008.02.053 . [all data]

Ghiasvand, Setkova, et al., 2007
Ghiasvand, A.R.; Setkova, L.; Pawliszyn, J., Determination of flavour profile in Iranian fragrant rice samples using cold-fibre SPME-GC-TOF-MS, Flavour Fragr. J., 2007, 22, 5, 377-391, https://doi.org/10.1002/ffj.1809 . [all data]

Vasta, Ratel, et al., 2007
Vasta, V.; Ratel, J.; Engel, E., Mass Spectrometry Analysis of Volatile Compounds in Raw Meat for the Authentication of the Feeding Background of Farm Animals, J. Agric. Food Chem., 2007, 55, 12, 4630-4639, https://doi.org/10.1021/jf063432n . [all data]

Berlioz, Cordella, et al., 2006
Berlioz, B.; Cordella, C.; Cavalli, J.-F.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Fernandez, X., Comparison of the amounts of volatile compounds in French protected designation of origin virgin olive oils, J. Agric. Food Chem., 2006, 54, 26, 10092-10101, https://doi.org/10.1021/jf061796+ . [all data]

Castel, Fernandez, et al., 2006
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Volatile constituents of benzoin gums: Siam and Sumatra, part 2. Study of headspace sampling methods, Flavour Fragr. J., 2006, 21, 1, 59-67, https://doi.org/10.1002/ffj.1502 . [all data]

Castel, Fernandez, et al., 2006, 2
Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Perichet, C.; Lavoine, S., Characterization of the Chemical Composition of a Byproduct from Siam Benzoin Gum, J. Agric. Food Chem., 2006, 54, 23, 8848-8854, https://doi.org/10.1021/jf061193y . [all data]

Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of genipap (Genipa americana L.) fruit from Cuba, Flavour Fragr. J., 2005, 20, 6, 583-586, https://doi.org/10.1002/ffj.1491 . [all data]

Cavalli, Fernandez, et al., 2004
Cavalli, J.-F.; Fernandez, X.; Lizzani-Cievelier, L.; Loiseau, A.-M., Characterization of volatile compounds of French and Spanish virgin olive oil by HS-SPME: identification of quality-freshness markers, Food Chem., 2004, 88, 1, 151-157, https://doi.org/10.1016/j.foodchem.2004.04.003 . [all data]

Dhanda, Pegg, et al., 2003
Dhanda, J.S.; Pegg, R.B.; Shand, P.J., Saskatchewan specialty livestock value-added program - Saskatchewan agri-food innovation fund (AFIF) Project #98000016, 2003, retrieved from http://www.agr.gov.sk.ca/afif/Projects/19980016.pdf. [all data]

Pino, Marbot, et al., 2003
Pino, J.A.; Marbot, R.; Fuentes, V., Characterization of volatiles in Bullock's heart (Annona reticulata L.) fruit cultivars from Cuba, J. Agric. Food Chem., 2003, 51, 13, 3836-3839, https://doi.org/10.1021/jf020733y . [all data]

Sebastian, Viallon-Fernandez, et al., 2003
Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L., Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding, Sciences des Aliments, 2003, 23, 4, 497-511, https://doi.org/10.3166/sda.23.497-511 . [all data]

Vichi, Castellote, et al., 2003
Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; López-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 2003, 983, 1-2, 19-33, https://doi.org/10.1016/S0021-9673(02)01691-6 . [all data]

Vichi, Pizzale, et al., 2003
Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; López-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: characterization of virgin olive oils from two distinct geographical areas of Northern Italy, J. Agric. Food Chem., 2003, 51, 22, 6572-6577, https://doi.org/10.1021/jf030269c . [all data]

Isidorov and Jdanova, 2002
Isidorov, V.; Jdanova, M., Volatile organic compounds from leaves litter, Chemosphere, 2002, 48, 9, 975-979, https://doi.org/10.1016/S0045-6535(02)00074-7 . [all data]

Kim and Lee, 2002
Kim, N.-S.; Lee, D.-S., Comparison of different extraction methods for the analysis of fragrances from Lavandula species by gas chromatography-mass spectrometry, J. Chromatogr. A, 2002, 982, 1, 31-47, https://doi.org/10.1016/S0021-9673(02)01445-0 . [all data]

Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.), Revista CENIC Ciencias Quimicas, 2002, 33, 3, 115-119. [all data]

Tellez, Khan, et al., 2002
Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 2002, 61, 2, 149-155, https://doi.org/10.1016/S0031-9422(02)00208-X . [all data]

Tellez, Schrader, et al., 2001
Tellez, M.R.; Schrader, K.K.; Kobaisy, M., Volatile components of the cyanobacterium oscillatoria perornata (Skuja), J. Agric. Food Chem., 2001, 49, 12, 5989-5992, https://doi.org/10.1021/jf010722p . [all data]

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Baraldi, Rapparini, et al., 1999
Baraldi, R.; Rapparini, F.; Rossi, F.; Latella, A.; Ciccioli, P., Volatile organic compound emissions from flowers of the most occurring and economically important species of fruit trees, Phys. Chem. Earth, 1999, 24, 6, 729-732, https://doi.org/10.1016/S1464-1909(99)00073-8 . [all data]

Jung, Wichmann, et al., 1999
Jung, A.; Wichmann, K.-H.; Kolb, M., VOC emission of polymeric packaging materials, LaborPraxis, 1999, 23, 9, 20-22. [all data]

Meynier, Novelli, et al., 1999
Meynier, A.; Novelli, E.; Chissolinim, R.; Zanardi, E.; Gandemer, G., Volatile compounds of commercial Milano salami, Meat Sci., 1999, 51, 2, 175-183, https://doi.org/10.1016/S0309-1740(98)00122-3 . [all data]

Orav, Kailas, et al., 1999
Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 2. Fraction boiling at 160-180 0C, Proc. Estonian Acad. Sci. Chem., 1999, 48, 3, 136-140. [all data]

Orav, Kailas, et al., 1999, 2
Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 1999, 48, 1, 30-39. [all data]

Kondjoyan, Viallon, et al., 1997
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Wang and Fingas, 1995
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Notes

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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