Ethyl formate
- Formula: C3H6O2
- Molecular weight: 74.0785
- IUPAC Standard InChIKey: WBJINCZRORDGAQ-UHFFFAOYSA-N
- CAS Registry Number: 109-94-4
- 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. - Isotopologues:
- Other names: Formic acid, ethyl ester; Areginal; Ethyl methanoate; HCOOC2H5; Ethylformic ester; Aethylformiat; Ethyle (formiate d'); Ethylformiaat; Etile (formiato di); Mrowczan etylu; Ethylester kyseliny mravenci; Formic ether; UN 1190; Ethyl ester of formic acid; NSC 406578
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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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
View reactions leading to C3H6O2+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 10.61 ± 0.01 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 191.1 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 183.7 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.61 ± 0.05 | PIPECO | Zha, Nishimura, et al., 1992 | LL |
10.61 ± 0.05 | PE | Benoit, Harrison, et al., 1977 | LLK |
10.62 | PE | Sweigart and Turner, 1972 | LLK |
10.61 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
10.61 | PE | Benoit and Harrison, 1977 | Vertical value; LLK |
Appearance energy determinations
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 | PMS-1000 | 90. | 457. | Arutyunov, Kudryashov, et al., 2004 | N2, Chromaton N-AW-DMCS; Column length: 2. m |
Packed | SE-30 | 100. | 501. | Winskowski, 1983 | Gaschrom Q; Column length: 2. m |
Packed | Squalane | 50. | 463. | Becerra, Sánchez, et al., 1982 | N2, Chromosorb W-AM; Column length: 6. m |
Packed | Porapack Q | 200. | 474. | Goebel, 1982 | N2 |
Packed | Apiezon L | 120. | 465. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 160. | 469. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 70. | 468. | Bogoslovsky, Anvaer, et al., 1978 | |
Packed | SE-30 | 150. | 495. | Ashes and Haken, 1974 | Celaton (62-72 mesh); Column length: 3.7 m |
Packed | Squalane | 50. | 456. | Mira and Sanchez, 1970 | Chromosorb G |
Packed | SE-30 | 150. | 487. | Germaine and Haken, 1969 | Celite 560; Column length: 3.7 m |
Packed | Apiezon L | 130. | 455. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Packed | Apiezon L | 70. | 468. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-30 | 495. | Chretien and Dubois, 1978 | Program: not specified |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 75. | 842. | Goebel, 1982 | N2, Kieselgur (60-100 mesh); Column length: 2. m |
Packed | Carbowax 20M | 125. | 820. | van den Dool and Kratz, 1963 | Celite 545 |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP Sil 5 CB | 481. | Pino, Almora, et al., 2003 | 60. m/0.32 mm/0.25 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min |
Capillary | CP Sil 5 CB | 530. | Pino, Marbot, et al., 2002 | 50. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min |
Capillary | CP Sil 5 CB | 481. | Pino and Marbot, 2001 | 50. m/0.32 mm/0.4 μm, He, 60. C @ 10. min, 3. K/min, 280. C @ 60. min |
Capillary | HP-101 | 530. | Chung, Eiserich, et al., 1993 | N2, 3. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 70. C; Tend: 200. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | CP-Wax 52CB | 847. | Liu, Yang, et al., 2001 | H2, 2. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 200. C |
Capillary | DB-Wax | 832. | Shimoda, Shiratsuchi, et al., 1996 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
Capillary | DB-Wax | 825. | Shiratsuchi, Shimoda, et al., 1994 | 60. m/0.25 mm/0.25 μm, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
Capillary | DB-Wax | 825. | Shiratsuchi, Shimoda, et al., 1994, 2 | 60. m/0.25 mm/0.25 μm, He, 2. K/min, 230. C @ 60. min; Tstart: 50. C |
Capillary | HP-20M | 848. | Chung, Eiserich, et al., 1993 | He, 3. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 190. C |
Capillary | HP-FFAP | 837. | Chung, Eiserich, et al., 1993 | He, 3. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C; Tend: 210. C |
Packed | Carbowax 20M | 822. | van den Dool and Kratz, 1963 | Celite 545, 4.6 K/min; Tstart: 75. C; Tend: 228. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 849.1 | Yang, Chyau, et al., 1998 | He; Column length: 50. m; Column diameter: 0.32 mm; Program: 50C => 2.5C/min => 150C => 1.5C/min => 210C |
Capillary | FFAP | 820. | Yasuhara, 1987 | 50. m/0.25 mm/0.25 μm, He; Program: 20C (5min) => 2C/min => 70C => 4C/min => 210C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Polydimethyl siloxane | 105. | 502. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 75. | 504. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 90. | 502. | Tello, Lebron-Aguilar, et al., 2009 | |
Packed | Squalane | 125. | 478. | Cremer and Nonn, 1964 | H2, Chromosorb W (80-100 mesh); Column length: 3. m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 500. | Tamura, Boonbumrung, et al., 2000 | Nitrogen, 40. C @ 10. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 200. C |
Capillary | OV-101 | 530. | Anker, Jurs, et al., 1990 | 2. K/min; Column length: 50. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 495. | Du and Feng, 2008 | Program: not specified |
Capillary | HP-5 | 510. | Zhao, Li, et al., 2008 | 30. m/0.25 mm/0.25 μm; Program: not specified |
Capillary | Methyl Silicone | 495. | Chen and Feng, 2007 | Program: not specified |
Capillary | SE-30 | 530. | Vinogradov, 2004 | Program: not specified |
Capillary | Methyl Silicone | 495. | N/A | Program: not specified |
Capillary | Methyl Silicone | 487. | Zenkevich, 1999 | Program: not specified |
Capillary | SPB-1 | 521. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | DB-1 | 502. | Ciccioli, Cecinato, et al., 1994 | 60. m/0.32 mm/0.25 μm; Program: not specified |
Capillary | DB-1 | 502. | Ciccioli, Brancaleoni, et al., 1993 | 60. m/0.32 mm/0.25 μm; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min |
Capillary | SPB-1 | 521. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Capillary | SPB-1 | 545. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Capillary | OV-101 | 502. | Shibamoto, 1987 | Column length: 50. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 501. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 814. | Dregus and Engel, 2003 | 60. m/0.32 mm/0.25 μm, H2, 40. C @ 5. min, 4. K/min, 230. C @ 25. min |
Capillary | DB-Wax | 811. | Ito, Sugimoto, et al., 2002 | 60. C @ 4. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 180. C |
Capillary | TC-Wax | 821. | Suhardi, Suzuki, et al., 2002 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 10. min, 3. K/min, 230. C @ 10. min |
Capillary | DB-Wax | 834. | Tamura, Boonbumrung, et al., 2000 | Nitrogen, 40. C @ 10. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C |
Capillary | PEG-20M | 820. | Kubota, Matsujage, et al., 1996 | 50. m/0.25 mm/0.25 μm, Nitrogen, 2. K/min; Tstart: 60. C; Tend: 180. C |
Capillary | TC-Wax | 800. | Shuichi, Masazumi, et al., 1996 | 80. C @ 5. min, 3. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 240. C |
Capillary | DB-Wax | 825. | Umano, Hagi, et al., 1995 | He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C |
Capillary | Carbowax 20M | 806. | 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 | DB-Wax | 804. | Gyawali and Kim, 2012 | 60. m/0.20 mm/0.25 μm, Helium; Program: 40 0C (3 min) 2 0C/min -> 150 0C 4 0C/min -> 220 0C (20 min) 5 0C/min -> 230 0C |
Capillary | DB-Wax | 830. | Kim. J.H., Ahn, et al., 2004 | 60. m/0.25 mm/0.25 μm, Helium; Program: 60 0C (3 min) 2 0C/min -> 150 0C 4 0C/min -> 200 0C |
Capillary | Carbowax 20M | 806. | Vinogradov, 2004 | Program: not specified |
Capillary | Carbowax 20M | 810. | Shibamoto, 1987 | Column length: 50. m; Column diameter: 0.25 mm; Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 822. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 823. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
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.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
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Zha, Nishimura, et al., 1992
Zha, Q.; Nishimura, T.; Meisels, G.G.,
Unimolecular dissociation of energy-selected ethyl formate ions,
Int. J. Mass Spectrom. Ion Processes, 1992, 120, 85. [all data]
Benoit, Harrison, et al., 1977
Benoit, F.M.; Harrison, A.G.; Lossing, F.P.,
Hydrogen migrations in mass spectrometry III-Energetics of formation of [R'CO2H2]+ in the mass spectra of R'CO2R,
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Ionization potentials of some molecules,
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Energetics of some gaseous oxygenated organic ions,
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Mass spectra of some simple esters and their interpretation by quasi-equilibrium theory,
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Ionization and dissociation of deuterated ethyl and isopropyl acetates and ethyl formate under electron impact,
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Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren,
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Bogoslovsky, Anvaer, et al., 1978
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Notes
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