2-Propenoic acid, butyl ester
- Formula: C7H12O2
- Molecular weight: 128.1690
- IUPAC Standard InChI: InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
- IUPAC Standard InChIKey: CQEYYJKEWSMYFG-UHFFFAOYSA-N
- CAS Registry Number: 141-32-2
- 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: Acrylic acid butyl ester; n-Butyl acrylate; Acrylic acid, n-butyl ester; Butyl acrylate; Butyl 2-propenoate; n-Butyl propenoate; Butylacrylate, inhibited; Butylester kyseliny akrylove; UN 2348
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -89.7 ± 0.2 | kcal/mol | Ccr | Steele, Chirico, et al., 1996 | ALS |
| ΔfH°gas | -91.09 | kcal/mol | N/A | Baroody and Carpenter, 1972 | Value computed using ΔfHliquid° value of -428.4 kj/mol from Baroody and Carpenter, 1972 and ΔvapH° value of 47.3 kj/mol from Steele, Chirico, et al., 1996.; DRB |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
- Not specified, most likely a prism, grating, or hybrid spectrometer.; (NO SPECTRUM, ONLY SCANNED IMAGE IS AVAILABLE)
- GAS (10 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
- SOLUTION (5% IN CCl4 FOR 3800-1300, 5% IN CS2 FOR 1300-600, AND 5% IN CCl4 FOR 600-240 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
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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 | 2729 |
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 |
|---|---|---|---|---|---|
| Capillary | OV-101 | 100. | 875. | Horna, Táborský, et al., 1985 | N2; Column length: 19. m; Column diameter: 0.28 mm |
| Capillary | OV-101 | 120. | 876. | Horna, Táborský, et al., 1985, 2 | N2; Column length: 19. m; Column diameter: 0.28 mm |
| Capillary | OV-101 | 80. | 878. | Horna, Táborský, et al., 1985, 2 | N2; Column length: 19. m; Column diameter: 0.28 mm |
| Packed | SE-30 | 100. | 873. | Winskowski, 1983 | Gaschrom Q; Column length: 2. m |
| Packed | Apiezon L | 120. | 850. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | Apiezon L | 160. | 861. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | SE-30 | 150. | 878. | Ashes and Haken, 1975 | He, Celatom silanized (62-72 mesh); Column length: 3.7 m |
| Packed | SE-30 | 150. | 878. | Allen and Haken, 1970 | Celite 560 silanized; Column length: 3.7 m |
| Packed | SE-30 | 150. | 878. | Germaine and Haken, 1969 | Celite 560; Column length: 3.7 m |
Kovats' RI, polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | SP-1000 | 100. | 1175. | Horna, Táborský, et al., 1985 | N2; Column length: 46. m; Column diameter: 0.23 mm |
| Capillary | SP-1000 | 120. | 1178. | Horna, Táborský, et al., 1985, 2 | N2; Column length: 46. m; Column diameter: 0.23 mm |
| Capillary | SP-1000 | 80. | 1169. | Horna, Táborský, et al., 1985, 2 | N2; Column length: 46. m; Column diameter: 0.23 mm |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Packed | SE-30 | 883. | Peng, Ding, et al., 1988 | Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min) |
Normal alkane RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | DC-400 | 150. | 858. | Anderson, 1968 | Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 MS | 902. | Wanakhachornkrai and Lertsiri, 9999 | 30. m/0.25 mm/0.25 μm, Helium, 15. K/min; Tstart: 45. C; Tend: 280. C |
| Capillary | HP-5 | 902. | Wanakhachornkrai and Lertsiri, 2003 | 30. m/0.25 mm/0.25 μm, He, 45. C @ 2. min, 15. K/min, 280. C @ 11.4 min |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SE-30 | 892. | Vinogradov, 2004 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-FFAP | 1197. | Wanakhachornkrai and Lertsiri, 9999 | 25. m/0.32 mm/0.50 μm, Helium, 15. K/min; Tstart: 45. C; Tend: 220. C |
| Capillary | HP-FFAP | 1197. | Wanakhachornkrai and Lertsiri, 9999 | 25. m/0.32 mm/0.50 μm, Helium, 15. K/min; Tstart: 45. C; Tend: 220. C |
| Capillary | HP-FFAP | 1197. | Wanakhachornkrai and Lertsiri, 2003 | 25. m/0.32 mm/0.5 μm, He, 15. K/min; Tstart: 45. C; Tend: 220. C |
| Capillary | HP-FFAP | 1197. | Wanakhachornkrai and Lertsiri, 2003 | 25. m/0.32 mm/0.5 μm, He, 15. K/min; Tstart: 45. C; Tend: 220. C |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Carbowax 20M | 1189. | 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.
Steele, Chirico, et al., 1996
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.; Smith, N.K.,
Thermodynamic properties and ideal-gas enthalpies of formation for butyl vinyl ether, 1,2-dimethoxyethane, methyl glycolate, bicyclo[2.2.1]hept-2-ene, 5-vinylbicyclo[2.2.1]hept-2-ene, trans-azobenzene, butyl acrylate, di-tert-butyl ether, and hexane-1,6-diol,
J. Chem. Eng. Data, 1996, 41, 1285-1302. [all data]
Baroody and Carpenter, 1972
Baroody, E.E.; Carpenter, G.A.,
Heats of formation of propellant compounds (U), Rpt. Naval Ordnance Systems Command Task No. 331-003/067-1/UR2402-001 for Naval Ordance Station, Indian Head, MD, 1972, 1-9. [all data]
Horna, Táborský, et al., 1985
Horna, A.; Táborský, J.; Churácek, J.; Dufka, O.,
Chromatography of monomers. IV. Gas-liquid chromatographic studies of C1-C6 n-alkyl and C3-C6 isoalkyl acrylates and their hydrogen halide and halogen addition derivatives,
J. Chromatogr., 1985, 348, 141-149, https://doi.org/10.1016/S0021-9673(01)92447-1
. [all data]
Horna, Táborský, et al., 1985, 2
Horna, A.; Táborský, J.; Dufka, O.; Matousek, P.; Churácek, J.,
Chromatography of monomers. II. Glass capillary gas chromatography of C1-C18 alkyl esters of acrylic and methacrylic acids,
J. Chromatogr., 1985, 325, 367-378, https://doi.org/10.1016/S0021-9673(00)96047-3
. [all data]
Winskowski, 1983
Winskowski, J.,
Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren,
Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041
. [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]
Ashes and Haken, 1975
Ashes, J.R.; Haken, J.K.,
Gas chromatography of homologous esters. IX. Structure-retention increments of unsaturated esters,
J. Chromatogr., 1975, 111, 1, 171-187, https://doi.org/10.1016/S0021-9673(01)80159-X
. [all data]
Allen and Haken, 1970
Allen, I.D.; Haken, J.K.,
Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters,
J. Chromatogr., 1970, 51, 415-422, https://doi.org/10.1016/S0021-9673(01)96890-6
. [all data]
Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K.,
Gas chromatography of homologous esters. Part 2. Unsaturated esters,
J. Chromatogr., 1969, 43, 43-47, https://doi.org/10.1016/S0021-9673(00)99163-5
. [all data]
Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C.,
Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns,
J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8
. [all data]
Anderson, 1968
Anderson, D.G.,
USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents,
J. Paint Technol., 1968, 40, 527, 549-557. [all data]
Wanakhachornkrai and Lertsiri, 9999
Wanakhachornkrai, P.; Lertsiri, S.,
Comparison of determination method for volatile compounds in Thai soy sauce,
Analytical, Nutritional and Clinical Methods, 9999, 1-11. [all data]
Wanakhachornkrai and Lertsiri, 2003
Wanakhachornkrai, P.; Lertsiri, S.,
Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce,
Food Chem., 2003, 83, 4, 619-629, https://doi.org/10.1016/S0308-8146(03)00256-5
. [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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.