o-Xylene

Formula: C₈H₁₀
Molecular weight: 106.1650
IUPAC Standard InChI: InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
IUPAC Standard InChIKey: CTQNGGLPUBDAKN-UHFFFAOYSA-N
CAS Registry Number: 95-47-6
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:
- 1,2-Di(methyl-d3)benzene-d4
Other names: Benzene, 1,2-dimethyl-; o-Dimethylbenzene; o-Methyltoluene; o-Xylol; 1,2-Dimethylbenzene; 1,2-Xylene; 3,4-Xylene; ortho-Xylene; NSC 60920; 2-Methyltoluene; UN 1307; 1,2-dimethyl-benzene ( o-xylene)
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Van Den Dool and Kratz 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	HP-5	CP Sil 8 CB	CP-Sil 8CB-MS	5 % Phenyl methyl siloxane	HP-5MS
Column length (m)	30.	50.	0.	30.	30.
Carrier gas	He		He	He	He
Substrate
Column diameter (mm)	0.25	0.32	0.25	0.25	0.25
Phase thickness (μm)	0.25		0.25	1.	0.25
T_start (C)	50.	60.	40.	40.	60.
T_end (C)	250.	220.	280.	250.	250.
Heat rate (K/min)	4.	4.	4.	7.	4.
Initial hold (min)	4.	5.	2.	10.	2.
Final hold (min)	10.	30.	5.	5.	20.
I	894.	893.	896.	886.	894.
Reference	Quijano, Salamanca, et al., 2007	Mahadevan and Farmer, 2006	Elmore, Cooper, et al., 2005	Estevez, Ventanas, et al., 2005	Pino, Mesa, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	PONA	SPB-5	Petrocol DH	SPB-5	DB-5
Column length (m)	50.	30.	50.	30.	30.
Carrier gas		He	He	He	He
Substrate
Column diameter (mm)	0.2	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.5	0.25	0.5	0.25	0.25
T_start (C)	50.	60.	35.	60.	40.
T_end (C)		250.	200.	250.	310.
Heat rate (K/min)	2.	4.	3.	4.	2.
Initial hold (min)		2.	10.	2.
Final hold (min)		20.	10.	20.
I	862.	894.	881.8	896.	888.0
Reference	Vendeuvre, Bertoncini, et al., 2005	Pino, Marbot, et al., 2004	Censullo, Jones, et al., 2003	Pino, Marbot, et al., 2003	Song, Lai, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-5	DB-1	DB-5	CP Sil 8 CB
Column length (m)	30.	30.	30.	30.	60.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	1.	0.25
T_start (C)	40.	40.	40.	50.	40.
T_end (C)	310.	310.	325.	200.	250.
Heat rate (K/min)	4.	6.	3.	2.5	4.
Initial hold (min)					8.
Final hold (min)					10.
I	889.9	891.2	871.0	898.4	890.
Reference	Song, Lai, et al., 2003	Song, Lai, et al., 2003	Sun and Stremple, 2003	Xu, van Stee, et al., 2003	Oruna-Concha, Ames, et al., 2002
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP Sil 5 CB	HP-5	CP Sil 5 CB	OV-101	CP Sil 8 CB
Column length (m)	50.	30.	50.	80.	50.
Carrier gas	He	He	He	N2
Substrate
Column diameter (mm)	0.32	0.25	0.32	0.22	0.32
Phase thickness (μm)	0.4	0.25	0.4
T_start (C)	60.	40.	60.	30.	60.
T_end (C)	280.	180.	280.	130.	220.
Heat rate (K/min)	3.	3.	3.	1.	4.
Initial hold (min)	10.		10.		5.
Final hold (min)	60.		60.		30.
I	863.	888.	863.	877.7	890.
Reference	Pino, Marbot, et al., 2002	Isidorov, Krajewska, et al., 2001	Pino, Marbot, et al., 2001	Yin, Liu, et al., 2001	Chevance and Farmer, 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP Sil 8 CB	SPB-5	BP-1	SE-54	PONA
Column length (m)	25.	60.	25.	50.	50.
Carrier gas		He	He	He
Substrate
Column diameter (mm)	0.2	0.32	0.32	0.32	0.2
Phase thickness (μm)	0.25	1.		1.	0.5
T_start (C)	40.	40.	5.	40.	35.
T_end (C)	200.	200.	250.	220.	220.
Heat rate (K/min)	2.	3.	5.	10.	1.
Initial hold (min)	8.	5.	5.	2.	0.5
Final hold (min)		2.	30.	5.	8.
I	886.	897.	876.	892.1	867.9
Reference	Yassaa, Meklati, et al., 1999	Verdier-Metz., Coulon, et al., 1998	Sinyinda and Gramshaw, 1998	Kivi-Etelätalo, Kostiainen, et al., 1997	Martos, Saraullo, et al., 1997
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	PONA	OV-1	DB-1	DB-5	DB-5
Column length (m)	50.		30.	30.	30.
Carrier gas				H2	He
Substrate
Column diameter (mm)	0.2		0.25	0.32	0.25
Phase thickness (μm)	0.5		1.	1.	0.25
T_start (C)	35.	35.	-50.	40.	40.
T_end (C)	220.	300.	180.	220.	310.
Heat rate (K/min)	1.	8.	6.	3.	2.
Initial hold (min)	0.5
Final hold (min)	8.
I	872.3	876.7	877.	850.	888.
Reference	Martos, Saraullo, et al., 1997	Gautzsch and Zinn, 1996	Helmig, Pollock, et al., 1996	Moio L., Rillo L., et al., 1996	Lai and Song, 1995
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	DB-5	Petrocol DH	Petrocol DH	Ultra-1
Column length (m)	30.	30.	100.	100.
Carrier gas	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.5	0.5
T_start (C)	40.	40.	30.	30.	-40.
T_end (C)	310.	310.	220.	220.	230.
Heat rate (K/min)	4.	6.	1.	1.	4.
Initial hold (min)
Final hold (min)
I	889.9	891.2	875.31	875.68	875.
Reference	Lai and Song, 1995	Lai and Song, 1995	Subramaniam, Bochniak, et al., 1994	Subramaniam, Bochniak, et al., 1994	Olson, Sinkevitch, et al., 1992
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Petrocol DH	Petrocol DH	Petrocol DH	DB-5	OV-101
Column length (m)	100.	100.	100.	15.	50.
Carrier gas	He	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.53	0.25
Phase thickness (μm)	0.5	0.5	0.5	1.5
T_start (C)	30.	30.	30.	40.	70.
T_end (C)	220.	220.	220.	90.
Heat rate (K/min)	1.	1.	1.	4.	8.
Initial hold (min)
Final hold (min)
I	875.88	875.89	876.	888.	887.
Reference	White, Douglas, et al., 1992	White, Douglas, et al., 1992	White, Hackett, et al., 1992	Morinaga, Hara, et al., 1990	Golovnya, Samusenko, et al., 1988
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-1	HP-1	HP-1	Ultra-1	Ultra-1
Column length (m)	25.	25.	25.	50.	50.
Carrier gas	N2	N2	N2	He	He
Substrate
Column diameter (mm)	0.2	0.2	0.2	0.22	0.22
Phase thickness (μm)				0.33	0.33
T_start (C)	30.	30.	30.	-30.	-30.
T_end (C)				240.	240.
Heat rate (K/min)	10.	2.	5.	1.	2.
Initial hold (min)			5.
Final hold (min)
I	881.3	875.6	874.6	870.77	874.14
Reference	Bangjie, Xijian, et al., 1987	Bangjie, Xijian, et al., 1987	Bangjie, Xijian, et al., 1987	Haynes and Pitzer, 1985	Haynes and Pitzer, 1985
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Ultra-1	Ultra-2	Ultra-2	Ultra-2	OV-1
Column length (m)	50.	50.	50.	50.	24.
Carrier gas	He	He	He	He
Substrate
Column diameter (mm)	0.22	0.22	0.22	0.22	0.3
Phase thickness (μm)	0.33	0.33	0.33	0.33	1.1
T_start (C)	-30.	-30.	-30.	-30.	35.
T_end (C)	240.	240.	240.	240.	250.
Heat rate (K/min)	3.	1.	2.	3.	4.
Initial hold (min)					5.
Final hold (min)
I	876.31	887.70	891.29	893.63	875.
Reference	Haynes and Pitzer, 1985	Haynes and Pitzer, 1985	Haynes and Pitzer, 1985	Haynes and Pitzer, 1985	Knoppel, de Bortoli, et al., 1982
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary
Active phase	OV-1	OV-101
Column length (m)	30.	108.
Carrier gas
Substrate
Column diameter (mm)	0.3	0.25
Phase thickness (μm)	1.1	0.2
T_start (C)	35.	35.
T_end (C)	250.	200.
Heat rate (K/min)	4.	1.
Initial hold (min)	5.
Final hold (min)
I	875.12	874.
Reference	Knoppel, de Bortoli, et al., 1982	Hayes and Pitzer, 1981
Comment	MSDC-RI	MSDC-RI

References

Go To: Top, Van Den Dool and Kratz RI, non-polar column, temperature ramp, Notes

Quijano, Salamanca, et al., 2007
Quijano, C.E.; Salamanca, G.; Pino, J.A., Aroma volatile constituents of Colombian varieties of mango (Mangifera indica L.), Flavour Fragr. J., 2007, 22, 5, 401-406, https://doi.org/10.1002/ffj.1812 . [all data]

Mahadevan and Farmer, 2006
Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 2006, 54, 19, 7242-7250, https://doi.org/10.1021/jf061102x . [all data]

Elmore, Cooper, et al., 2005
Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D., Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb, Meat Sci., 2005, 69, 2, 233-242, https://doi.org/10.1016/j.meatsci.2004.07.002 . [all data]

Estevez, Ventanas, et al., 2005
Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 2005, 53, 21, 8317-8324, https://doi.org/10.1021/jf051025q . [all data]

Pino, Mesa, et al., 2005
Pino, J.A.; Mesa, J.; Muñoz, Y.; Martí, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 2005, 53, 6, 2213-2223, https://doi.org/10.1021/jf0402633 . [all data]

Vendeuvre, Bertoncini, et al., 2005
Vendeuvre, C.; Bertoncini, F.; Thiébaut, D.; Martin, M.; Hennion, M.-C., Evluation of a retention model in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 2005, 28, 11, 1129-1136, https://doi.org/10.1002/jssc.200401933 . [all data]

Pino, Marbot, et al., 2004
Pino, J.A.; Marbot, R.; Vazquez, C., Volatile components of tamarind (Tamarindus indica L.) grown in Cuba, J. Essent. Oil Res., 2004, 16, 4, 318-320, https://doi.org/10.1080/10412905.2004.9698731 . [all data]

Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922 . [all data]

Pino, Marbot, et al., 2003
Pino, J.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of fruits of Garcinia dulcis Kurz. from Cuba, Flavour Fragr. J., 2003, 18, 4, 271-274, https://doi.org/10.1002/ffj.1187 . [all data]

Song, Lai, et al., 2003
Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s)., Kluwer Academic/Plenum Publishers, New York, 2003, 147-193. [all data]

Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Oruna-Concha, Ames, et al., 2002
Oruna-Concha, M.J.; Ames, J.M.; Bakker, J., Comparison of the volatile components of eight cultivars of potato after microwave baking, Lebensm. Wiss. Technol., 2002, 35, 1, 80-86, https://doi.org/10.1006/fstl.2001.0819 . [all data]

Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 2002, 50, 21, 6023-6026, https://doi.org/10.1021/jf011456i . [all data]

Isidorov, Krajewska, et al., 2001
Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 2001, 923, 1-2, 127-136, https://doi.org/10.1016/S0021-9673(01)00929-3 . [all data]

Pino, Marbot, et al., 2001
Pino, J.A.; Marbot, R.; Vázquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 2001, 49, 12, 5883-5887, https://doi.org/10.1021/jf010414r . [all data]

Yin, Liu, et al., 2001
Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M., Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography, J. Sep. Sci., 2001, 24, 3, 213-220, https://doi.org/10.1002/1615-9314(20010301)24:3<213::AID-JSSC213>3.0.CO;2-4 . [all data]

Chevance and Farmer, 1999
Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 1999, 47, 12, 5151-5160, https://doi.org/10.1021/jf990515d . [all data]

Yassaa, Meklati, et al., 1999
Yassaa, N.; Meklati, B.Y.; Cecinato, A., Analysis of volatile organic compounds in the ambient air of Algiers by gas chromatography with a β-cyclodextrin capillary column, J. Chromatogr. A, 1999, 846, 1-2, 287-293, https://doi.org/10.1016/S0021-9673(99)00327-1 . [all data]

Verdier-Metz., Coulon, et al., 1998
Verdier-Metz., I.; Coulon, J.-B.; PPradel, P.; Viallon, C.; Berdague, J.-L., Effect of forage conservation (hay or silage) and cow breed on the coagulation properties of milks and on the characteristics of ripened cheeses, J. Dairy Res., 1998, 65, 1, 9-21, https://doi.org/10.1017/S0022029997002616 . [all data]

Sinyinda and Gramshaw, 1998
Sinyinda, S.; Gramshaw, J.W., Volatiles of avocado fruit, Food Chem., 1998, 62, 4, 483-487, https://doi.org/10.1016/S0308-8146(97)00190-8 . [all data]

Kivi-Etelätalo, Kostiainen, et al., 1997
Kivi-Etelätalo, E.; Kostiainen, O.; Kokko, M., Analysis of volatile organic compounds in air using retention indices together with a simple thermal desorption and cold trap method, J. Chromatogr. A, 1997, 787, 1-2, 205-214, https://doi.org/10.1016/S0021-9673(97)00663-8 . [all data]

Martos, Saraullo, et al., 1997
Martos, P.A.; Saraullo, A.; Pawliszyn, J., Estimation of air/coating distribution coefficients for solid phase microextraction using retention indexes from linear temperature-programmed capillary gas chromatography. Application to the sampling and analysis of total petroleum hydrocarbons in air, Anal. Chem., 1997, 69, 3, 402-408, https://doi.org/10.1021/ac960633p . [all data]

Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946 . [all data]

Helmig, Pollock, et al., 1996
Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 1996, 101, D9, 14697-14710, https://doi.org/10.1029/96JD00212 . [all data]

Moio L., Rillo L., et al., 1996
Moio L.; Rillo L.; Ledda A.; Addeo F., Odorous constituents of ovine milk in relationship to diet, J. Dairy Sci., 1996, 79, 8, 1322-1331, https://doi.org/10.3168/jds.S0022-0302(96)76488-3 . [all data]

Lai and Song, 1995
Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 1995, 74, 10, 1436-1451, https://doi.org/10.1016/0016-2361(95)00108-H . [all data]

Subramaniam, Bochniak, et al., 1994
Subramaniam, B.; Bochniak, D.; Snavely, K., Fischer-Tropsch synthesis in supercritical reaction media, Lawrence Department of Chemical and Petroleum Engineering (DOE/PC/92532--T7), United States Department of Energy, Pittsburgh, PA, 1994, 8, retrieved from http://www.NTIS.gov. [all data]

Olson, Sinkevitch, et al., 1992
Olson, K.L.; Sinkevitch, R.M.; Sloane, T.M., Speciation and Quantitation of Hydrocarbons in Gasoline Engine Exhaust, J. Chromatogr. Sci., 1992, 30, 12, 500-508, https://doi.org/10.1093/chromsci/30.12.500 . [all data]

White, Douglas, et al., 1992
White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 1992, 6, 1, 76-82, https://doi.org/10.1021/ef00031a012 . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Morinaga, Hara, et al., 1990
Morinaga, M.; Hara, K.; Kageura, M.; Heida, Y.; Takamoto, M.; Kashimura, S., A simple, rapid and simultaneous analysis of complex volatile hydrocarbon mixtures in blood using gas chromatography/mass spectrometry with a wide-bore capillary column, Z. Rechtsmed., 1990, 103, 8, 567-572, https://doi.org/10.1007/BF01261420 . [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]

Bangjie, Xijian, et al., 1987
Bangjie, C.; Xijian, G.; Shaoyi, P., Calculation of retention indices in temperature-programmed gas chromatography, Chromatographia, 1987, 23, 12, 888-892, https://doi.org/10.1007/BF02261466 . [all data]

Haynes and Pitzer, 1985
Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1985, 8, 5, 230-242, https://doi.org/10.1002/jhrc.1240080504 . [all data]

Knoppel, de Bortoli, et al., 1982
Knoppel, H.; de Bortoli, M.; Peil, A.; Schauenburg, H.; Vissers, H., The determination of linear PTGC retention indices for use in environmental organics analysis, Comm. Eur. Communities, Rep. EUR, 1982, 99-109. [all data]

Hayes and Pitzer, 1981
Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75. [all data]

Notes

Go To: Top, Van Den Dool and Kratz 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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