Benzoic acid, 2-methylpropyl ester
- Formula: C11H14O2
- Molecular weight: 178.2277
- IUPAC Standard InChIKey: KYZHGEFMXZOSJN-UHFFFAOYSA-N
- CAS Registry Number: 120-50-3
- 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. - Other names: Benzoic acid, isobutyl ester; Isobutyl benzoate; 2-methylpropyl benzoate
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Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 514. ± 3. | K | AVG | N/A | Average of 7 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
15.1 | 394. | BG | Katayama, 1988 | Based on data from 374. to 474. K.; AC |
13.3 | 452. | BG | Katayama, 1988 | Based on data from 374. to 474. K.; AC |
14.1 | 358. | A | Stephenson and Malanowski, 1987 | Based on data from 343. to 405. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
337. to 510. | 5.23563 | 2550.831 | -22.973 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Gas phase ion energetics data
Go To: Top, Phase change data, 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C6H5+ | 15.0 ± 0.04 | ? | EI | Tajima, Azami, et al., 1977 | |
C7H5O+ | 11.3 ± 0.10 | OC4H9 | EI | Tajima, Azami, et al., 1977 |
Mass spectrum (electron ionization)
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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. |
---|---|
NIST MS number | 7246 |
Gas Chromatography
Go To: Top, Phase change data, Gas phase ion energetics data, 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 |
---|---|---|---|---|---|
Capillary | SE-30 | 140. | 1331. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Capillary | SE-30 | 160. | 1308. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Capillary | SE-30 | 180. | 1319. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Capillary | SE-30 | 140. | 1312. | Korhonen and Lind, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SE-30 | 160. | 1318. | Korhonen and Lind, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SE-30 | 180. | 1327. | Korhonen and Lind, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-351 | 180. | 1806. | Korhonen, 1986 | N2; Column length: 25. m; Column diameter: 0.22 mm |
Capillary | OV-351 | 140. | 1801. | Korhonen and Lind, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 160. | 1811. | Korhonen and Lind, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 180. | 1830. | Korhonen and Lind, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-30 | 1315. | Korhonen and Lind, 1985 | N2, 10. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 300. C |
Capillary | SE-30 | 1305. | Korhonen and Lind, 1985 | N2, 2. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 300. C |
Capillary | SE-30 | 1310. | Korhonen and Lind, 1985 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 300. C |
Capillary | SE-30 | 1312. | Korhonen, 1985 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.33 mm; Tstart: 100. C |
Packed | SE-30 | 1318. | van den Dool and Kratz, 1963 | Celite; Tstart: 75. C; Tend: 228. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 1331.2 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-351 | 1776. | Korhonen, 1986 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.22 mm; Tstart: 100. C; Tend: 220. C |
Capillary | OV-351 | 1817. | Korhonen and Lind, 1985 | N2, 10. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C |
Capillary | OV-351 | 1785. | Korhonen and Lind, 1985 | N2, 2. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C |
Capillary | OV-351 | 1800. | Korhonen and Lind, 1985 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C; Tend: 230. C |
Capillary | OV-351 | 1789. | Korhonen, 1985 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C |
Packed | Carbowax 20M | 1799. | van den Dool and Kratz, 1963 | Celite 545, 4.6 K/min; Tstart: 75. C; Tend: 228. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-1 | 1308. | Castel, Fernandez, et al., 2006 | 50. m/0.2 mm/0.33 μm, He, 60. C @ 4. min, 2. K/min, 250. C @ 30. min |
Capillary | HP-1 | 1298. | Castel, Fernandez, et al., 2006, 2 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 250. C @ 120. min; Tstart: 60. C |
Capillary | HP-1 | 1308. | Castel, Fernandez, et al., 2006, 2 | 50. m/0.2 mm/0.33 μm, He, 60. C @ 4. min, 2. K/min, 250. C @ 30. min |
Capillary | Methyl Silicone | 1326. | Chalchat and Özcan, 2005 | He, 3. K/min; Column length: 60. m; Column diameter: 0.3 mm; Tstart: 50. C; Tend: 240. C |
Capillary | HP-1 | 1306. | Fernandez, Lizzani-Cuvelier, et al., 2003 | 50. m/0.2 mm/0.5 μm, He, 2. K/min, 220. C @ 45. min; Tstart: 60. C |
Capillary | SE-30 | 1306. | Korhonen, 1986 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.22 mm; Tstart: 100. C |
Capillary | DB-1 | 1302. | 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 | SE-30 | 1310. | Vinogradov, 2004 | Program: not specified |
Capillary | 5 % Phenyl methyl siloxane | 1311. | Sagrero-Nieves and Bartley, 1995 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Innowax FSC | 1815. | Baser K.H.C., Ozek G., et al., 2006 | 60. m/0.25 mm/0.25 μm, He; Program: 60C(10min) => 4C/min => 220C (10min) => 1C/min => 240C |
Capillary | Carbowax 20M | 1771. | Vinogradov, 2004 | Program: not specified |
Capillary | HP-Innowax FSC | 1808. | Tabanca, Kirimer, et al., 2001 | 60. m/0.25 mm/0.25 μm; Program: 60C(10min) => 4C/min => 220C(10min) => 1C/min => 240C |
References
Go To: Top, Phase change data, Gas phase ion energetics data, 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.
Katayama, 1988
Katayama, Hirotake,
Vapor pressures of methyl, ethyl, n-propyl, isobutyl, and n-butyl benzoates at reduced pressures,
J. Chem. Eng. Data, 1988, 33, 2, 75-77, https://doi.org/10.1021/je00052a002
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Tajima, Azami, et al., 1977
Tajima, S.; Azami, T.; Tsuchiya, T.,
An investigation of the decomposition of the common intermediate ions produced by electron impact,
Org. Mass Spectrom., 1977, 12, 24. [all data]
Korhonen, 1986
Korhonen, I.O.O.,
Gas-Liquid Chromatographic Analyses. XLVII. Retention Increments of Some Lower Saturated Branched-Chain, Unsaturated and Chlorinated Esters of Benzoic, 4-Nitrobenzoic and 3,5-Dinitrobenzoic Acids on SE-30 and OV-351 Capillary Columns,
J. Chromatogr., 1986, 360, 63-78, https://doi.org/10.1016/S0021-9673(00)91652-2
. [all data]
Korhonen and Lind, 1985
Korhonen, I.O.O.; Lind, M.A.,
Gas-liquid chromatographic analyses. XXXVII. Capillary column studies of benzoyl and monochlorobenzoyl esters of lower saturated branched-chain alcohols,
J. Chromatogr., 1985, 323, 2, 331-342, https://doi.org/10.1016/S0021-9673(01)90395-4
. [all data]
Korhonen, 1985
Korhonen, I.O.O.,
Gas-liquid chromatographic analyses. XLIV. Benzoyl and pentafluorobenzoyl esters of lower saturated branched-chain and unsaturated alcohols on SE-30 and OV-351 capillary columns,
J. Chromatogr., 1985, 329, 359-369, https://doi.org/10.1016/S0021-9673(01)81942-7
. [all data]
van den Dool and Kratz, 1963
van den Dool, H.; Kratz, P. Dec.,
A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography,
J. Chromatogr., 1963, 11, 463-471, https://doi.org/10.1016/S0021-9673(01)80947-X
. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [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]
Chalchat and Özcan, 2005
Chalchat, J.-C.; Özcan, M.,
Constituents of the essential oil of Sideritis erythantha Boiss. Heldr. Var. erythrantha,
Gen. Appl. Plant Physiology, 2005, 31, 1-2, 65-70. [all data]
Fernandez, Lizzani-Cuvelier, et al., 2003
Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Périchet, C.; Delbecque, C.,
Volatile constituents of benzoin gums: Siam and Sumatra. Part 1.,
Flavour Fragr. J., 2003, 18, 4, 328-333, https://doi.org/10.1002/ffj.1230
. [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]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Sagrero-Nieves and Bartley, 1995
Sagrero-Nieves, L.; Bartley, J.P.,
Volatile Constituents from the Leaves of Chenopodium ambrosioides L.,
J. Essent. Oil Res., 1995, 7, 2, 221-223, https://doi.org/10.1080/10412905.1995.9698506
. [all data]
Baser K.H.C., Ozek G., et al., 2006
Baser K.H.C.; Ozek G.; Ozek T.; Duran A.,
Composition of the essential oil of Centaurea huber-morathii Wagenitz isolated from seeds by microdistillation,
Flavour Fragr. J., 2006, 21, 3, 568-570, https://doi.org/10.1002/ffj.1620
. [all data]
Tabanca, Kirimer, et al., 2001
Tabanca, N.; Kirimer, N.; Can Baser, K.H.,
The composition of essential oils from two varieties of Sideritis erythrantha var. erythrantha and var. cedretorum,
Turk. J. Chem., 2001, 25, 201-208. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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