Propanoic acid, 1-methylethyl ester
- Formula: C6H12O2
- Molecular weight: 116.1583
- IUPAC Standard InChIKey: IJMWOMHMDSDKGK-UHFFFAOYSA-N
- CAS Registry Number: 637-78-5
- 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: Propionic acid, isopropyl ester; Isopropyl propionate; C2H5C(O)OCH(CH3)2; iso-Propyl propanoate; UN 2409; Isopropyl ester of propanoic acid; iso-Propyl n-propionate
- 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.
Condensed phase thermochemistry data
Go To: Top, Phase change data, Henry's Law data, 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔcH°liquid | -844.0 | kcal/mol | Ccb | Schjanberg, 1935 | Corresponding ΔfHºliquid = -130.2 kcal/mol (simple calculation by NIST; no Washburn corrections) |
Phase change data
Go To: Top, Condensed phase thermochemistry data, Henry's Law data, 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: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 383.15 | K | N/A | Perkin, 1884 | Uncertainty assigned by TRC = 1. K |
Henry's Law data
Go To: Top, Condensed phase thermochemistry data, Phase change data, 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference |
---|---|---|---|
1.7 | V | N/A |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law 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 |
---|---|---|---|---|---|
Capillary | SE-30 | 100. | 739. | Haken and Korhonen, 1985 | Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 120. | 739. | Haken and Korhonen, 1985 | Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 140. | 747. | Haken and Korhonen, 1985 | Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 60. | 751. | Haken and Korhonen, 1985 | Column length: 25. m; Column diameter: 0.33 mm |
Capillary | SE-30 | 80. | 739. | Haken and Korhonen, 1985 | Column length: 25. m; Column diameter: 0.33 mm |
Capillary | OV-101 | 100. | 739. | Horna, Táborský, et al., 1985 | N2; Column length: 19. m; Column diameter: 0.28 mm |
Capillary | OV-101 | 80. | 738. | Komárek, Hornová, et al., 1983 | Column length: 15. m; Column diameter: 0.22 mm |
Capillary | OV-101 | 80. | 738. | Komárek, Hornová, et al., 1983, 2 | Column length: 15. m; Column diameter: 0.22 mm |
Packed | SE-30 | 150. | 733. | Ashes and Haken, 1974 | Celaton (62-72 mesh); Column length: 3.7 m |
Packed | SE-30 | 100. | 740. | Chastrette, Heintz, et al., 1974 | N2, Chromosorb W AW (60-80 mesh); Column length: 3. m |
Packed | SE-30 | 100. | 742. | Zarazir, Chovin, et al., 1970 | Chromosorb W; Column length: 2. m |
Packed | SE-30 | 150. | 717. | Germaine and Haken, 1969 | Celite 560; Column length: 3.7 m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | BP-1 | 735. | Raina, Srivastava, et al., 2003 | 25. m/0.32 mm/0.25 μm, N2; Program: 60C => 5C/min => 220C(5min) => 3C/min => 245C(5min) |
Capillary | SE-30 | 733. | Chretien and Dubois, 1978 | Program: not specified |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-351 | 60. | 986. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 80. | 996. | Haken and Korhonen, 1985 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SP-1000 | 100. | 956. | Horna, Táborský, et al., 1985 | N2; Column length: 46. m; Column diameter: 0.23 mm |
Packed | Carbowax 20M | 100. | 957. | Chastrette, Heintz, et al., 1974 | Chromosorb WAW (60-80 mesh); Column length: 3. m |
Packed | Carbowax 20M | 100. | 970. | Zarazir, Chovin, et al., 1970 | Chromosorb W; Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 750. | Guichard and Souty, 1988 | H2, 30. C @ 5. min, 1.5 K/min; Column length: 0.32 m; Column diameter: 1. mm; Tend: 180. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-30 | 733. | Liu, Liang, et al., 2007 | Program: not specified |
Capillary | SE-30 | 738. | Vinogradov, 2004 | Program: not specified |
Capillary | OV-1 | 745. | Ramsey and Flanagan, 1982 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 950. | Vinogradov, 2004 | Program: not specified |
Capillary | Carbowax 20M | 948. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Schjanberg, 1935
Schjanberg, E.,
Die Verbrennungswarmen und die Refraktionsdaten einiger chlorsubstituierter Fettsauren und Ester.,
Z. Phys. Chem. Abt. A, 1935, 172, 197-233. [all data]
Perkin, 1884
Perkin, W.H.,
On the Magnetic Rotary Polarisation of Compounds in Relation to their Chemical Consitution; with Observations on the Preparation and Relative Densities of the Bodies Examined,
J. Chem. Soc., 1884, 45, 421-580. [all data]
Haken and Korhonen, 1985
Haken, J.K.; Korhonen, I.O.O.,
Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols,
J. Chromatogr., 1985, 324, 343-353, https://doi.org/10.1016/S0021-9673(01)81333-9
. [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]
Komárek, Hornová, et al., 1983
Komárek, K.; Hornová, L.; Horna, A.; Churácek, J.,
Glass capillary gas chromatography of homologous series of esters. IV. Separation of homologous series of certain halogenopropyl esters of aliphatic carboxylic acids on OV-101,
J. Chromatogr., 1983, 281, 299-303, https://doi.org/10.1016/S0021-9673(01)87889-4
. [all data]
Komárek, Hornová, et al., 1983, 2
Komárek, K.; Hornová, L.; Horna, A.; Churácek, J.,
Glass capillary gas chromatography of homologous series of esters. III. Separation of alkyl halogenopropionates and halogenobutyrates on OV-101,
J. Chromatogr., 1983, 262, 316-320, https://doi.org/10.1016/S0021-9673(01)88112-7
. [all data]
Ashes and Haken, 1974
Ashes, J.R.; Haken, J.K.,
Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters,
J. Chromatogr., 1974, 101, 1, 103-123, https://doi.org/10.1016/S0021-9673(01)94737-5
. [all data]
Chastrette, Heintz, et al., 1974
Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D.,
Analyse chromatographique d'esters aliphatiques saturés. Relations rétention-structure et prévision de la rétention,
Bull. Soc. Chim. Fr., 1974, 9/10,Pt.1, 1852-1856. [all data]
Zarazir, Chovin, et al., 1970
Zarazir, D.; Chovin, P.; Guiochon, G.,
Identification of hydroxylic compounds and their derivatives by gas chromatography,
Chromatographia, 1970, 3, 4, 180-195, https://doi.org/10.1007/BF02269018
. [all data]
Germaine and Haken, 1969
Germaine, R.W.; Haken, J.K.,
Gas chromatography of homologous esters. Part 1. Simple aliphatic esters,
J. Chromatogr., 1969, 43, 33-42, https://doi.org/10.1016/S0021-9673(00)99162-3
. [all data]
Raina, Srivastava, et al., 2003
Raina, V.K.; Srivastava, S.K.; Aggarwal, K.K.; Syamasunder, K.V.; Khanuja, S.P.S.,
Essential oil composition of Cymbopogon martinii from different places in India,
Flavour Fragr. J., 2003, 18, 4, 312-315, https://doi.org/10.1002/ffj.1222
. [all data]
Chretien and Dubois, 1978
Chretien, J.R.; Dubois, J-E.,
Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography,
J. Chromatogr., 1978, 158, 43-56, https://doi.org/10.1016/S0021-9673(00)89954-9
. [all data]
Guichard and Souty, 1988
Guichard, E.; Souty, M.,
Comparison of the relative quantities of aroma compounds found in fresh apricot (Prunus armeniaca) from six different varieties,
Z. Lebensm. Unters. Forsch., 1988, 186, 4, 301-307, https://doi.org/10.1007/BF01027031
. [all data]
Liu, Liang, et al., 2007
Liu, F.; Liang, Y.; Cao, C.; Zhou, N.,
QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices,
Talanta, 2007, 72, 4, 1307-1315, https://doi.org/10.1016/j.talanta.2007.01.038
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J.,
Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse,
J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°liquid Enthalpy of combustion of liquid 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.