Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-

Formula: C₁₀H₁₄O
Molecular weight: 150.2176
IUPAC Standard InChI: InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3
IUPAC Standard InChIKey: DCSCXTJOXBUFGB-UHFFFAOYSA-N
CAS Registry Number: 80-57-9
Chemical structure:
This structure is also available as a 2d Mol file
Stereoisomers:
- Bicyclo[3.1.1]hept-3-en-2-one, 4,6,6-trimethyl-, (1S)-
- D-Verbenone
Other names: 2-Pinen-4-one; Berbenone; Verbenone; 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
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Van Den Dool and Kratz RI, non-polar column, temperature ramp

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

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	CP-Sil PONA GB	DB-5	SPB-1	HP-5MS	HP-5MS
Column length (m)	100.	30.	30.	30.	30.
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	0.25	0.25
T_start (C)	140.	60.	50.	60.	60.
T_end (C)	230.	240.	250.	280.	280.
Heat rate (K/min)	5.	3.	5.	4.	4.
Initial hold (min)	10.		3.	5.	5.
Final hold (min)	25.		15.
I	1196.	1206.	1183.	1205.	1204.
Reference	Cunicao, Lopes, et al., 2007	Flamini, Cioni, et al., 2007	Radulovic, Lazarevic, et al., 2007	Radulovic, Lazarevic, et al., 2007	Saroglou, Marin, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-5	BP-1	5 % Phenyl methyl siloxane	DB-5	DB-5
Column length (m)	30.	50.	25.	30.	30.
Carrier gas	He	He	He	N2	N2
Substrate
Column diameter (mm)	0.25	0.22	0.25	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	50.	60.	60.	60.	60.
T_end (C)	250.	220.	280.	240.	240.
Heat rate (K/min)	3.	2.	3.	3.	3.
Initial hold (min)				3.	3.
Final hold (min)	10.	20.	20.	5.	3.
I	1206.	1178.	1205.	1202.	1202.
Reference	Yu, Liao, et al., 2007	Boti, Bighelli, et al., 2006	Djarri, Medjroubi, et al., 2006	Dob, Dahmane, et al., 2006	Dob, Dahmane, et al., 2006, 2
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-1	HP-5MS	SPB-1	HP-5MS	DB-5
Column length (m)	50.	20.	30.	30.	30.
Carrier gas	He		He	He	He
Substrate
Column diameter (mm)	0.22	0.25	0.2	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.2	0.25	0.25
T_start (C)	60.	60.	70.	60.	50.
T_end (C)	220.	240.	220.	280.	250.
Heat rate (K/min)	2.	5.	3.	4.	5.
Initial hold (min)		4.		5.	2.
Final hold (min)	20.	15.	15.
I	1180.	1212.	1176.	1205.	1205.
Reference	Gonny, Cavaleiro, et al., 2006	Kallio, Jussila, et al., 2006	Salgueiro L.R., Pinto E., et al., 2006	Saroglou, Dorizas, et al., 2006	Su, Ho, et al., 2006
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	HP-5	RTX-1	DB-1	HP-5MS
Column length (m)	30.	30.	60.	30.	30.
Carrier gas	He	N2			He
Substrate
Column diameter (mm)	0.25	0.25	0.22	0.32	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	60.	60.	60.	50.	60.
T_end (C)	250.	220.	220.	250.	250.
Heat rate (K/min)	10.	5.	2.	2.	4.
Initial hold (min)	2.	10.		8.	2.
Final hold (min)	10.		20.		20.
I	1223.	1206.	1184.	1182.	1204.
Reference	Zhao J.Y., Liu J.M., et al., 2006	Cioni, Flamini, et al., 2005	Cozzani, Muselli, et al., 2005	Dob, Dahmane, 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	DB-5	SE-54	SPB-1	SPB-1	HP-5
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.2	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.2	0.25
T_start (C)	40.	60.	70.	70.	60.
T_end (C)	260.	260.	220.	220.	220.
Heat rate (K/min)	2.	2.	3.	3.	5.
Initial hold (min)	5.	5.			10.
Final hold (min)	20.		15.	15.
I	1205.	1200.	1176.	1177.	1206.
Reference	Senatore, Napolitano, et al., 2005	Alma, Nitz, et al., 2004	Antunes, Sevinate-Pinto, et al., 2004	Cavaleiro, Salgueiro, et al., 2004	Ceccarini, Macchia, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	DB-5	HP-5MS	DB-5MS	BP-1
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	He	He	He	He	N2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.32
Phase thickness (μm)		0.25	0.25	0.25	0.25
T_start (C)	60.	60.	60.	40.	60.
T_end (C)	260.	260.	280.	280.	220.
Heat rate (K/min)	3.	3.	4.	4.	5.
Initial hold (min)			5.	2.
Final hold (min)					13.
I	1207.	1206.	1201.	1209.	1188.
Reference	Javidnia, Miri, et al., 2004	Javidnia, Miri, et al., 2004, 2	Karioti, Hadjipavlou-Litina, et al., 2004	Mardarowicz, Wianowska, et al., 2004	Raina, Kumar, et al., 2004
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Optima 5	HP-5MS	HP-5	HP-5	DB-5
Column length (m)	25.	30.	30.	30.	30.
Carrier gas	He	He	N2	N2
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.5
T_start (C)	60.	50.	60.	60.	40.
T_end (C)	280.	200.	220.	220.	265.
Heat rate (K/min)	3.	6.	5.	5.	7.
Initial hold (min)		1.5	10.	10.
Final hold (min)	20.	5.			5.
I	1200.	1219.	1205.	1206.	1218.
Reference	Vérité, Nacer, et al., 2004	Weissbecker, Holighaus, et al., 2004	Angelini, Carpanese, et al., 2003	Emilio Tomei, Manganelli, et al., 2003	Högnadóttir and Rouseff, 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	DB-5	HP-5	HP-5MS	HP-5
Column length (m)	30.	25.	30.	30.	30.
Carrier gas		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
T_start (C)	25.	60.	60.	60.	60.
T_end (C)	150.	260.	240.	280.	280.
Heat rate (K/min)	3.	4.	3.	3.	3.
Initial hold (min)	5.
Final hold (min)
I	1206.	1208.	1206.	1205.	1204.
Reference	Isidorov, Vinogorova, et al., 2003	Javidnia, Miri, et al., 2003	Macchioni, Cioni, et al., 2003	Mimica-Dukic, Kujundzic, et al., 2003	Ngassapa, Runyoro, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	DB-5	RTX-5	DB-1	SPB-Sulfur
Column length (m)	30.	30.	30.	50.	30.
Carrier gas	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.22	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	4.
T_start (C)	50.	60.	45.	60.	40.
T_end (C)	250.	240.	300.	220.	200.
Heat rate (K/min)	3.	3.	3.	2.	4.
Initial hold (min)			6.		12.5
Final hold (min)			10.	20.
I	1206.	1205.	1212.	1183.	1194.9
Reference	Salido, Altarejos, et al., 2003	Flamini, Cioni, et al., 2002	Mondello, Zappia, et al., 2002	Pintore, Usai, et al., 2002	de Lacy Costello, Evans, et al., 2001
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	BP-1	SE-54	HP-5	DB-1	DB-1
Column length (m)	50.	25.	30.	60.	30.
Carrier gas			He	He
Substrate
Column diameter (mm)	0.22	0.31	0.25	0.32	0.25
Phase thickness (μm)	0.25		0.25		0.25
T_start (C)	60.	35.	50.	60.	50.
T_end (C)	220.	230.	280.	230.	220.
Heat rate (K/min)	2.	4.	4.	3.	3.
Initial hold (min)		3.	5.		3.
Final hold (min)	20.	10.		5.
I	1184.	1220.92	1205.	1184.	1177.
Reference	Rezzi, Cavaleiro, et al., 2001	Yin, Xiu, et al., 2001	Skaltsa, Lazari, et al., 2000	Javidnia and Shafiee, 1999	Muselli, Hoi, et al., 1999
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	Methyl Silicone	BP-1	DB-5	Methyl Silicone	DB-1
Column length (m)		50.	30.	25.	60.
Carrier gas		He	He	He	He
Substrate
Column diameter (mm)		0.22	0.26	0.2	0.25
Phase thickness (μm)		0.25	0.25	0.3	0.25
T_start (C)	50.	60.	50.	40.	70.
T_end (C)	250.	230.	225.	200.	250.
Heat rate (K/min)	4.	2.	2.	2.	2.5
Initial hold (min)					5.
Final hold (min)		35.	20.		15.
I	1181.	1179.	1210.	1194.	1196.
Reference	Analytical Methods Committee, 1997	Mariotti, Tomi, et al., 1997	Sagrero-Nieves, Bartley, et al., 1997	Píry, Príbela, et al., 1995	Combariza, Tirado, et al., 1994
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary
Active phase	DB-5
Column length (m)	0.32
Carrier gas	H2
Substrate
Column diameter (mm)	1.
Phase thickness (μm)
T_start (C)	30.
T_end (C)	180.
Heat rate (K/min)	1.5
Initial hold (min)	5.
Final hold (min)
I	1195.
Reference	Guichard and Souty, 1988
Comment	MSDC-RI

References

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

Cunicao, Lopes, et al., 2007
Cunicao, M.M.; Lopes, A.R.; Côcco, L.C.; Yamamoto, C.I.; Plocharski, R.C.B.; Miguel, M.D.; Junior, A.G.; Auer, C.G.; Miguel, O.G., Phytochemical and antibacterial evaluation of essential oils from Ottonia Martiana Miq. (Piperaceae), J. Braz. Chem. Soc., 2007, 18, 1, 184-188, https://doi.org/10.1590/S0103-50532007000100021 . [all data]

Flamini, Cioni, et al., 2007
Flamini, G.; Cioni, P.L.; Morelli, I.; Bader, A., Essential oils of the aerial parts of three Salvia species from Jordan: Salvia lanigera, S. spinosa and S. syriaca, Food Chem., 2007, 100, 2, 732-735, https://doi.org/10.1016/j.foodchem.2005.10.032 . [all data]

Radulovic, Lazarevic, et al., 2007
Radulovic, N.; Lazarevic, J.; Ristic, N.; Palic, R., Chemotaxonomic significance of the volatiles in the genus Stachys (Lamiaceae): Essential oil composition of four Balkan Stachys species, Biochem. Syst. Ecol., 2007, 35, 4, 196-208, https://doi.org/10.1016/j.bse.2006.10.010 . [all data]

Saroglou, Marin, et al., 2007
Saroglou, V.; Marin, P.D.; Rancic, A.; Veljic, M.; Skaltsa, H., Composition and antimicrobial activity of the essential oil of six Hypericum species from Serbia, Biochem. Syst. Ecol., 2007, 35, 3, 146-152, https://doi.org/10.1016/j.bse.2006.09.009 . [all data]

Yu, Liao, et al., 2007
Yu, J.Q.; Liao, Z.X.; Cai, X.Q.; Lei, J.C.; Zou, G.L., Composition, antimicrobial activity and cytotoxicity of essential oils from Aristolochia mollissima, Environmental Toxicology and Pharmacology, 2007, 23, 2, 162-167, https://doi.org/10.1016/j.etap.2006.08.004 . [all data]

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Boti, J.B.; Bighelli, A.; Cavaleiro, C.; Salgueiro, L.; Casanova, J., Chemical variability of Juniperus oxycedrus ssp. oxycedrus berry and leaf oils from Corsica, analysed by combination of GC, GC-MS and ¹³C-NMR, Flavour Fragr. J., 2006, 21, 2, 268-273, https://doi.org/10.1002/ffj.1579 . [all data]

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Dob, Dahmane, et al., 2006
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Dob, Dahmane, et al., 2006, 2
Dob, T.; Dahmane, D.; Agli, M.; Chelghoum, C., Essential oil composition of Lavandula stoechas from Algeria, Pharm. Biol., 2006, 44, 1, 60-64, https://doi.org/10.1080/13880200500496421 . [all data]

Gonny, Cavaleiro, et al., 2006
Gonny, M.; Cavaleiro, C.; Salgueiro, L.; Casanova, J., Analysis of Juniperus communis subsp. alpina needle, berry, wood and root oils by combination of GC, GC/MS and ¹³C-NMR, Flavour Fragr. J., 2006, 21, 1, 99-106, https://doi.org/10.1002/ffj.1527 . [all data]

Kallio, Jussila, et al., 2006
Kallio, M.; Jussila, M.; Rissanen, T.; Anttila, P.; Hartonen, K.; Reissell, A.; Vreuls, R.; Adahchour, M.; Hyotylainen, T., Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry in the identification of organic compounds in atmospheric aerosols from coniferous forest, J. Chromatogr. A, 2006, 1125, 2, 234-243, https://doi.org/10.1016/j.chroma.2006.05.050 . [all data]

Salgueiro L.R., Pinto E., et al., 2006
Salgueiro L.R.; Pinto E.; Goncalves M.J.; Costa I.; Palmeira A.; Cavaleiro C.; Pina-Vaz C.; Rodrigues A.G.; Martinez-De-Oliveira J., Antifungal activity of the essential oil of Thymus capitellatus against Candida, Aspergillus and dermatophyte strains, Flavour Fragr. J., 2006, 21, 5, 749-753, https://doi.org/10.1002/ffj.1610 . [all data]

Saroglou, Dorizas, et al., 2006
Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 2006, 1104, 1-2, 313-322, https://doi.org/10.1016/j.chroma.2005.11.087 . [all data]

Su, Ho, et al., 2006
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Zhao J.Y., Liu J.M., et al., 2006
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Dob, Dahmane, et al., 2005
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Javidnia, Miri, et al., 2004, 2
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Raina, Kumar, et al., 2004
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Vérité, Nacer, et al., 2004
Vérité, P.; Nacer, A.; Kabouche, Z.; Seguin, E., Composition of seeds and stems essential oils of Pituranthos scoparius (Coss. Dur.) Schinz, Flavour Fragr. J., 2004, 19, 6, 562-564, https://doi.org/10.1002/ffj.1353 . [all data]

Weissbecker, Holighaus, et al., 2004
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Angelini, Carpanese, et al., 2003
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Emilio Tomei, Manganelli, et al., 2003
Emilio Tomei, P.; Manganelli, R.E.U.; Flamini, G.; Cioni, P.L.; Morelli, I., Composition of the essential oil of Mentha microphylla from the Gennargentu Mountains (Sardinia, Italy), J. Agric. Food Chem., 2003, 51, 12, 3614-3617, https://doi.org/10.1021/jf026091w . [all data]

Högnadóttir and Rouseff, 2003
Högnadóttir, Á.; Rouseff, R.L., Identification of aroma active compounds in organce essence oil using gas chromatography-olfactometry and gas chromatography-mass spectrometry, J. Chromatogr. A, 2003, 998, 1-2, 201-211, https://doi.org/10.1016/S0021-9673(03)00524-7 . [all data]

Isidorov, Vinogorova, et al., 2003
Isidorov, V.A.; Vinogorova, V.T.; Rafalowski, K., HS-SPME analysis of volatile organic compounds of coniferous needle litter, Atmos. Environ., 2003, 37, 33, 4645-4650, https://doi.org/10.1016/j.atmosenv.2003.07.005 . [all data]

Javidnia, Miri, et al., 2003
Javidnia, K.; Miri, R.; Azarpira, A.; Tabaei, S.M.H., Composition of the essential oil of Stachys setifera C.A. Mey ssp. iranica growing in Iran, Flavour Fragr. J., 2003, 18, 4, 299-300, https://doi.org/10.1002/ffj.1165 . [all data]

Macchioni, Cioni, et al., 2003
Macchioni, F.; Cioni, P.L.; Flamini, G.; Morelli, I.; Maccioni, S.; Ansaldi, M., Chemical composition of essential oils from needles, branches and cones of Pinus pinea, P. halepensis, P. pinaster and P. nigra from central Italy, Flavour Fragr. J., 2003, 18, 2, 139-143, https://doi.org/10.1002/ffj.1178 . [all data]

Mimica-Dukic, Kujundzic, et al., 2003
Mimica-Dukic, N.; Kujundzic, S.; Sokovic, M.; Couladis, M., Essential oil composition and antifungal activity of Foeniculum vulgare Mill. obtained by different distillation conditions, Phytother. Res., 2003, 17, 4, 368-371, https://doi.org/10.1002/ptr.1159 . [all data]

Ngassapa, Runyoro, et al., 2003
Ngassapa, O.; Runyoro, D.K.B.; Harvala, E.; Chinou, I.B., Composition and antimicrobial activity of essential oils of two populations of Tanzanian Lippia javanica (Burm. f.) Spreng. (Verbenaceae), Flavour Fragr. J., 2003, 18, 3, 221-224, https://doi.org/10.1002/ffj.1195 . [all data]

Salido, Altarejos, et al., 2003
Salido, S.; Altarejos, J.; Nogueras, M.; Sánchez, A.; Luque, P., Chemical composition and seasonal variations of rosemary oil from Southern Spain, J. Essent. Oil Res., 2003, 15, 1, 10-14, https://doi.org/10.1080/10412905.2003.9712248 . [all data]

Flamini, Cioni, et al., 2002
Flamini, G.; Cioni, P.L.; Morelli, I.; Macchia, M.; Ceccarini, L., Main agronomic-productive characteristics of two ecotypes of Rosmarinus officinalis L. and chemical composition of their essential oils, J. Agric. Food Chem., 2002, 50, 12, 3512-3517, https://doi.org/10.1021/jf011138j . [all data]

Mondello, Zappia, et al., 2002
Mondello, L.; Zappia, G.; Cotroneo, A.; Bonaccorsi, I.; Chowdhury, J.U.; Yusuf, M.; Dugo, G., Studies on the essential oil-bearing plants of Bangladesh. Part VIII. Composition of some Ocimum oils O. basilicum L. var. purpurascens; O. sanctum L. green; O. sanctum L. purple; O. americanum L., citral type; O. americanum L., camphor type, Flavour Fragr. J., 2002, 17, 5, 335-340, https://doi.org/10.1002/ffj.1108 . [all data]

Pintore, Usai, et al., 2002
Pintore, G.; Usai, M.; Bradesi, P.; Juliano, C.; Boatto, G.; Tomi, F.; Chessa, M.; Cerri, R.; Casanova, J., Chemical composition and antimicrobial activity of Rosmarinus officinalis L. oils from Sardinia and Corsica, Flavour Fragr. J., 2002, 17, 1, 15-19, https://doi.org/10.1002/ffj.1022 . [all data]

de Lacy Costello, Evans, et al., 2001
de Lacy Costello, B.P.J.; Evans, P.; Ewen, R.J.; Gunson, H.E.; Jones, P.R.H.; Ratcliffe, N.M.; Spencer-Phillips, P.T.N., Gas chromatography-mass spectrometry analyses of volatile organic compounds from potato tubers inoculated with Phytophthora infestans or Fusarium coeruleum, Plant Pathol., 2001, 50, 4, 489-496, https://doi.org/10.1046/j.1365-3059.2001.00594.x . [all data]

Rezzi, Cavaleiro, et al., 2001
Rezzi, S.; Cavaleiro, C.; Bighelli, A.; Salgueiro, L.; da Cunha, A.P.; Casanova, J., Intraspecific chemical variability of the leaf essential oil of Juniperus phoenicea subsp. turbinata from Corsica, Biochem. Syst. Ecol., 2001, 29, 2, 179-188, https://doi.org/10.1016/S0305-1978(00)00044-2 . [all data]

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Analytical Methods Committee, The Royal Society of Chemistry, Application of gas-liquid chromatography to the analysis of essential oils. Part XVII. Fingerprinting of essential oils by temperature-programmed gas-liquid chromatography using capillary columns with non-polar stationary phases, Analyst, 1997, 122, 10, 1167-1174, https://doi.org/10.1039/a704651k . [all data]

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Combariza, Tirado, et al., 1994
Combariza, M.Y.; Tirado, C.B.; Stashenko, E.; Shibamoto, T., Limonene concentration in lemon (Citrus volkameriana) peel oil as a function of ripeness, J. Hi. Res. Chromatogr., 1994, 17, 9, 643-646, https://doi.org/10.1002/jhrc.1240170905 . [all data]

Guichard and Souty, 1988
Guichard, E.; Souty, M., Comparison of the relative quantities of aroma compounds found in fresh apricot (Prunus armeniaca) from six different varieties, Z. Lebensm. Unters. Forsch., 1988, 186, 4, 301-307, https://doi.org/10.1007/BF01027031 . [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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