4-Heptanol
- Formula: C7H16O
- Molecular weight: 116.2013
- IUPAC Standard InChIKey: YVBCULSIZWMTFY-UHFFFAOYSA-N
- CAS Registry Number: 589-55-9
- 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: Dipropylcarbinol; CH3(CH2)2CHOH(CH2)2CH3; di-n-Propylcarbinol; n-Heptan-4-ol; Heptanol-4; heptan-4-ol
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Gas phase ion energetics data
Go To: Top, 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.61 ± 0.03 | PE | Ashmore and Burgess, 1977 | |
10.03 | PE | Ashmore and Burgess, 1977 | Vertical value |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, 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: 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 | Apiezon L | 120. | 865. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 160. | 872. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | SE-30 | 100. | 880. | Pías and Gascó, 1975 | Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m |
Packed | SE-30 | 120. | 877. | Pías and Gascó, 1975 | Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m |
Packed | SE-30 | 140. | 879. | Pías and Gascó, 1975 | Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 879. | Mahmood, Kaul, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 50. C @ 5. min, 3. K/min, 280. C @ 25. min |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Polyethylene Glycol 4000 | 100. | 1290. | Bonastre and Grenier, 1968 | Chromosorb P; Column length: 6. m |
Packed | Polyethylene Glycol 4000 | 120. | 1281. | Bonastre and Grenier, 1968 | Chromosorb P; Column length: 6. m |
Packed | Polyethylene Glycol 4000 | 140. | 1272. | Bonastre and Grenier, 1968 | Chromosorb P; Column length: 6. m |
Kovats' RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Innowax | 1250. | Mahmood, Kaul, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 5. K/min, 190. C @ 5. min; Tstart: 40. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 881. | Coen, Engel, et al., 1995 | 30. m/0.32 mm/0.25 μm, N2, 3. K/min; Tstart: 150. C; Tend: 280. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax Etr | 1308. | Aubert C. and Pitrat M., 2006 | 30. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 5. K/min, 250. C @ 15. min |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | SE-30 | 100. | 880. | Zhou and Wu, 2007 | Column length: 1. m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 876. | Tohar, Mohd, et al., 2006 | 30. m/0.32 mm/0.25 μm, 60. C @ 3. min, 3. K/min, 230. C @ 10. min |
Capillary | OV-1 | 874. | Guan, Zheng, et al., 1992 | 50. m/0.32 mm/0.52 μm, H2, 2. K/min; Tstart: 35. C |
Capillary | OV-101 | 879. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Capillary | DB-1 | 872. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C |
Capillary | DB-1 | 871. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 250. C |
Capillary | DB-1 | 870. | Flath, Mon, et al., 1983 | 50. C @ 0.1 min, 4. K/min, 250. C @ 5. min; Column length: 60. m; Column diameter: 0.32 mm |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 875. | Feng and Mu, 2007 | Program: not specified |
Capillary | Methyl Silicone | 880. | Kou, Zhang, et al., 2006 | Program: not specified |
Capillary | Methyl Silicone | 880. | Fu and Wang, 2004 | Program: not specified |
Capillary | SE-30 | 879. | Vinogradov, 2004 | Program: not specified |
Capillary | Polydimethyl siloxane | 875. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | Methyl Silicone | 875. | Estrada and Gutierrez, 1999 | Program: not specified |
Capillary | Polydimethyl siloxanes | 874. | Zenkevich, 1998 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1285. | Hayata, Sakamoto, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 220. C @ 10. min |
Capillary | Carbowax 20M | 1250. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1250. | Vinogradov, 2004 | Program: not specified |
Capillary | DB-Wax | 1288. | Schneider, Razungles, et al., 2001 | 30. m/0.25 mm/0.5 μm, He; Program: 30C => 70C/min => 60C (3min) => 3C/min => 245C (20min) |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ashmore and Burgess, 1977
Ashmore, F.S.; Burgess, A.R.,
Study of Some Medium Size Alcohols and Hydroperoxides by Photoelectron Spectroscopy,
J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1247. [all data]
Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]
Pías and Gascó, 1975
Pías, J.B.; Gascó, L.,
GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols,
J. Chromatogr. - Chrom. Data, 1975, d14-d16. [all data]
Mahmood, Kaul, et al., 2004
Mahmood, U.; Kaul, V.K.; Acharya, R.,
Volatile constituents of Capillipedium parviflorum,
Phytochemistry, 2004, 65, 14, 2163-2166, https://doi.org/10.1016/j.phytochem.2004.04.003
. [all data]
Bonastre and Grenier, 1968
Bonastre, J.; Grenier, P.,
Contribution à l'étude de la polarité des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d'activité relatifs et des indices de rétention de quelques alcools aliphatiques,
Bull. Soc. Chim. Fr., 1968, 1, 118-125. [all data]
Coen, Engel, et al., 1995
Coen, M.; Engel, R.; Nahrstedt, A.,
Chavicol β-D-glucoside, a phenylpropanoid heteroside, benzyl-β-D-glucoside and glycosidically bound volatiles from subspecies of Cedronella canariensis,
Phytochemistry, 1995, 40, 1, 149-155, https://doi.org/10.1016/0031-9422(95)00241-X
. [all data]
Aubert C. and Pitrat M., 2006
Aubert C.; Pitrat M.,
Volatile compounds in the skin and pulp of Queen Anne's pocket melon,
J. Agric. Food Chem., 2006, 54, 21, 8177-8182, https://doi.org/10.1021/jf061415s
. [all data]
Zhou and Wu, 2007
Zhou, L.; Wu, Q.,
Model of artificial neural network for quantitative structure-retention relations of saturated alcohols,
J. Southwest Univ. (Nat. Sci. Edn.), 2007, 33, 6, 1369-1372. [all data]
Tohar, Mohd, et al., 2006
Tohar, N.; Mohd, M.A.; Jantan, I.; Awang, K.,
A comparative study of the essential oils of the genus Plumeria Linn. from Malaysia,
Flavour Fragr. J., 2006, 21, 6, 859-863, https://doi.org/10.1002/ffj.1617
. [all data]
Guan, Zheng, et al., 1992
Guan, Y.; Zheng, P.; Zhou, L.,
Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography,
J. Hi. Res. Chromatogr., 1992, 15, 1, 18-23, https://doi.org/10.1002/jhrc.1240150106
. [all data]
Anker, Jurs, et al., 1990
Anker, L.S.; Jurs, P.C.; Edwards, P.A.,
Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups,
Anal. Chem., 1990, 62, 24, 2676-2684, https://doi.org/10.1021/ac00223a006
. [all data]
Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F.,
Volatile components of Rooibos tea (Aspalathus linearis),
J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024
. [all data]
Flath, Mon, et al., 1983
Flath, R.A.; Mon, T.R.; Lorenz, G.; Whitten, C.J.; Mackley, J.W.,
Volatile components of Acacia sp. blossoms,
J. Agric. Food Chem., 1983, 31, 6, 1167-1170, https://doi.org/10.1021/jf00120a008
. [all data]
Feng and Mu, 2007
Feng, H.; Mu, L.-L.,
Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index,
Chem. Ind. Engineering (Chinese), 2007, 24, 2, 161-168. [all data]
Kou, Zhang, et al., 2006
Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J.,
Stidy on the relationships between structures and gas chromatographic retention indices of alcohols,
Comput. Appl. Chem. (Chinese), 2006, 23, 7, 651-654. [all data]
Fu and Wang, 2004
Fu, S.-P.; Wang, Y.-Q.,
Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector,
J. Chongqing Univ., 2004, 27, 6, 106-109. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F.,
Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies,
Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]
Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
J. Chromatogr. A, 1999, 858, 2, 187-199, https://doi.org/10.1016/S0021-9673(99)00808-0
. [all data]
Zenkevich, 1998
Zenkevich, I.G.,
The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds,
Zh. Anal. Khim. (Rus.), 1998, 53, 1, 43-49. [all data]
Hayata, Sakamoto, et al., 2002
Hayata, Y.; Sakamoto, T.; Kozuka, H.; Sakamoto, K.; Osajima, Y.,
Analysis of aromatic volatile compounds in 'Miyabi' melon (Cucumis melo L.) using the Porapak Q column,
J. Jpn. Soc. Hortic. Sci., 2002, 71, 4, 517-525, https://doi.org/10.2503/jjshs.71.517
. [all data]
Schneider, Razungles, et al., 2001
Schneider, R.; Razungles, A.; Augier, C.; Baumes, R.,
Monoterpenic and norisoprenoidic glycoconjugates of Vitis vinifera L. cv. Melon B. as precursors of odorants in Muscadet wines,
J. Chromatogr. A, 2001, 936, 1-2, 145-157, https://doi.org/10.1016/S0021-9673(01)01150-5
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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