Acetic acid, cyclohexyl ester
- Formula: C8H14O2
- Molecular weight: 142.1956
- IUPAC Standard InChI: InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3
- IUPAC Standard InChIKey: YYLLIJHXUHJATK-UHFFFAOYSA-N
- CAS Registry Number: 622-45-7
- 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: Cyclohexyl acetate; Cyclohexanol, acetate; Cyclohexanolazetat; Cyclohexanyl acetate; Hexalin acetate; Cyclohexylester kyseliny octove; UN 2243; Cyclohexyl ester of acetic acid; Acetoxycyclohexane; NSC 8772
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Gas phase thermochemistry data
Go To: Top, 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 | -121.2 ± 0.72 | kcal/mol | N/A | Simirskii, Kozyro, et al., 1993 | Value computed using ΔfHliquid° value of -558.9±3 kj/mol from Simirskii, Kozyro, et al., 1993 and ΔvapH° value of 51.73±0.23 kj/mol from missing citation. |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- LIQUID; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1300, 10% IN CS2 FOR 1300-650, AND 10% CCl4 FOR 650-250 CM-1) VERSUS SOLVENT; PERKIN-ELMER 521 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, IR Spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Due to licensing restrictions, this spectrum cannot be downloaded.
| 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- 20 |
| NIST MS number | 227552 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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. | 999. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | Apiezon L | 160. | 1023. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Kovats' RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-54 | 1010. | Janzanntti, Franco, et al., 2000 | 2. K/min; Column length: 50. m; Column diameter: 0.21 mm; Tstart: 80. C; Tend: 200. C |
Kovats' RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-54 | 1024. | Janzanntti, Franco, et al., 2000 | Column length: 50. m; Column diameter: 0.21 mm; Program: 50C (10min) => 2C/min => 75C => 3C/min => 150C => 5C/min => 200C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5MS | 1043. | Pino, Mesa, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | SPB-5 | 1042. | Pino, Marbot, et al., 2004 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | SPB-5 | 1043. | Pino, Marbot, et al., 2004, 2 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | SPB-5 | 1043. | Pino, Marbot, et al., 2003 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | SPB-5 | 1043. | Pino, Marbot, et al., 2002 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
Van Den Dool and Kratz RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-Wax | 1379. | Shimoda, Peralta, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 50. C; Tend: 230. C |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-5 | 1043. | Pino, Marbot, et al., 2005 | 30. m/0.25 mm/0.25 μm, He, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | DB-5 | 1043. | Pino, Marbot, et al., 2003, 2 | 30. m/0.25 mm/0.25 μm, H2, 60. C @ 10. min, 4. K/min, 280. C @ 40. min |
| Capillary | SPB-5 | 1043. | Pino, Marbot, et al., 2002, 2 | 30. m/0.25 mm/0.25 μm, Helium, 60. C @ 2. min, 4. K/min, 250. C @ 20. min |
| Capillary | Ultra-1 | 1017. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | LM-5 | 1024. | Janzanntti, Franco, et al., 2007 | Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: 50 0C (10 min) 2 oC/min -> 75 0C 3 0C/min -> 150 0C 5 0C/min -> 200 0C |
| Capillary | LM-5 | 1010. | Janzanntti, Franco, et al., 2007 | Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
| Capillary | LM-5 | 1027. | Janzanntti, Franco, et al., 2007 | Helium; Column length: 30. m; Column diameter: 0.25 mm; Program: not specified |
| Capillary | Polydimethyl siloxane with 5 % Ph groups | 1043. | Pino, Marbot, et al., 2005, 2 | Program: not specified |
| Capillary | SE-30 | 1027. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1343. | Vinogradov, 2004 | Program: not specified |
References
Go To: Top, Gas 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.
Simirskii, Kozyro, et al., 1993
Simirskii, V.V.; Kozyro, A.A.; Kabo, G.Ya.; Yursha, I.A.; Marachuk, L.I.,
Thermodynamic properties and saponification kinetics of cyclohexyl acetate,
J. Appl. Chem. USSR, 1993, 65, 1348-1353, In original 1638. [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]
Janzanntti, Franco, et al., 2000
Janzanntti, N.S.; Franco, M.R.B.; Lanças, F.M.,
Identificação de compostos voláteis de maçãs (Malus domestica) cultivar fuji, por cromatografia gasosa-espectrometria de massas,
Cienc. Tecnol. Aliment., 2000, 20, 2, 164-171, retrieved from http://www.scielo.br/scielo.php?script=sciarttextpid=S0101-20612000000200007lng=ptnrm=iso. [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]
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]
Pino, Marbot, et al., 2004, 2
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
Flavour Fragr. J., 2004, 19, 1, 32-35, https://doi.org/10.1002/ffj.1269
. [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]
Pino, Marbot, et al., 2002
Pino, J.; Marbot, R.; Rosado, A.,
Volatile constituents of star apple (Chrysophyllum cainito L.) from Cuba,
Flavour Fragr. J., 2002, 17, 5, 401-403, https://doi.org/10.1002/ffj.1116
. [all data]
Shimoda, Peralta, et al., 1996
Shimoda, M.; Peralta, R.R.; Osajima, Y.,
Headspace gas analysis of fish sauce,
J. Agric. Food Chem., 1996, 44, 11, 3601-3605, https://doi.org/10.1021/jf960345u
. [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]
Pino, Marbot, et al., 2003, 2
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]
Pino, Marbot, et al., 2002, 2
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]
Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333
. [all data]
Janzanntti, Franco, et al., 2007
Janzanntti, N.S.; Franco, M.R.B.; Lancas, F.M.,
Identificacao de compostos volateis de macas (Malus domestica) cultivar fuji, por chromatoghrafia gasosa-espectrometria de massas, 2007, retrieved from http://www.bibvirt.futuro.nsp.br/content/download/7005/56300/file/cta20u26.pdf. [all data]
Pino, Marbot, et al., 2005, 2
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C.,
Volatile constituents of Malay rose apple [Syzygium malaccense (L.) Merr. Perry],
Flavour Fragr. J., 2005, 20, 98-100. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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