ClCH2C(O)OCH(CH3)2
- Formula: C5H9ClO2
- Molecular weight: 136.577
- IUPAC Standard InChIKey: VODRWDBLLGYRJT-UHFFFAOYSA-N
- CAS Registry Number: 105-48-6
- 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: Monochloroacetic acid isopropyl ester; Chloroacetic acid isopropyl ester; Acetic acid, chloro-, 1-methylethyl ester; Acetic acid, chloro-, isopropyl ester; Isopropyl chloroacetate; UN 2947; Chloroacetic acid, 1-methyl ester
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Condensed phase thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔcH°liquid | -2733. | kJ/mol | Ccb | Schjanberg, 1935 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -2735. ± 8. | kJ/mol | Ccb | Smith, Bjellerup, et al., 1953 |
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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 423.7 | K | N/A | Weast and Grasselli, 1989 | BS |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 38. | kJ/mol | E | Schjanberg, 1935 | ALS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
44.3 | 323. | Nelson, 1928 | Based on data from 308. to 425. K. See also Boublik, Fried, et al., 1984.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
308. to 425.8 | 5.41653 | 2263.166 | -3.411 | Nelson, 1928 | Coefficents calculated by NIST from author's data. |
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. |
---|---|
Origin | Insect Chem. Ecol. Lab., USDA, Beltsville, MD 20705 |
NIST MS number | 131849 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, Phase change 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 | OV-101 | 80. | 850.7 | Komárek, Hornová, et al., 1982 | N2; Column length: 15. m; Column diameter: 0.22 mm |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-30 | 845. | Korhonen, 1984 | 6. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 50. C |
Capillary | SE-30 | 845. | Korhonen, 1984 | 6. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 50. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-351 | 1280. | Korhonen, 1984 | 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 50. C |
Capillary | OV-351 | 1280. | Korhonen, 1984 | 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 50. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 MS | 850. | Kornilova, Ukolov, et al., 2012 | 25. m/0.20 mm/0.33 μm, Helium, 45. C @ 1. min, 5. K/min, 280. C @ 2. min |
Capillary | HP-5 MS | 880. | Kornilova, Ukolov, et al., 2012 | 25. m/0.20 mm/0.33 μm, Helium, 45. C @ 1. min, 5. K/min, 280. C @ 2. min |
Capillary | OV-101 | 861. | Zenkevich, Eliseenkov, et al., 2011 | 25. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 220. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 891. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
References
Go To: Top, Condensed phase thermochemistry data, Phase change 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.
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]
Smith, Bjellerup, et al., 1953
Smith, L.; Bjellerup, L.; Krook, S.; Westermark, H.,
Heats of combustion of organic chloro compounds determined by the "quartz wool" method,
Acta Chem. Scand., 1953, 7, 65. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Nelson, 1928
Nelson, O.A.,
Vapor Pressures of Fumigants: I---Methyl, Ethyl, Isopropyl, and Secondary Butyl Chloroacetates 1,
Ind. Eng. Chem., 1928, 20, 12, 1380-1382, https://doi.org/10.1021/ie50228a034
. [all data]
Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E.,
The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]
Komárek, Hornová, et al., 1982
Komárek, K.; Hornová, L.; Churácek, J.,
Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101,
J. Chromatogr., 1982, 244, 1, 142-147, https://doi.org/10.1016/S0021-9673(00)80131-4
. [all data]
Korhonen, 1984
Korhonen, I.O.O.,
Gas-Liquid Chromatographic Analyses. XXV. Branched-Chain C3-C5 Alkyl Esters of Halogenated Acetic Acids,
J. Chromatogr., 1984, 288, 51-69, https://doi.org/10.1016/S0021-9673(01)93681-7
. [all data]
Kornilova, Ukolov, et al., 2012
Kornilova, T.A.; Ukolov, A.I.; Kostikov, R.R.; Zenkevich, I.G.,
Stability of diazocarbonyl compounds under the conditions of gas chromatography and chromatography-mass spectrometry analysis,
Rus. J. General Chem., 2012, 82, 10, 1675-1685, https://doi.org/10.1134/S1070363212100088
. [all data]
Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Ukolov, A.I.,
Identification of the products of nonregioselective organic reactions by chromatography - mass spectrometry: chloro derivatives of dialkyl ethers,
Rus. J. Anal. Chem., 2011, 66, 14, 1445-1454, https://doi.org/10.1134/S1061934811140218
. [all data]
Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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