Isoxazole, 3,5-dimethyl-
- Formula: C5H7NO
- Molecular weight: 97.1152
- IUPAC Standard InChI: InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3
- IUPAC Standard InChIKey: FICAQKBMCKEFDI-UHFFFAOYSA-N
- CAS Registry Number: 300-87-8
- 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: U 21221; 3,5-Dimethylisoxazole; 3,5-Dimethylisooxazole; DMI; 3,5-Dwumetyloizoksazolu
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Gas phase thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -18. ± 4. | kJ/mol | Ccb | Tappi, 1940 | Heat of formation derived by Cox and Pilcher, 1970 |
Condensed phase thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -63.1 ± 3.1 | kJ/mol | Ccb | Tappi, 1940 | Heat of formation derived by Cox and Pilcher, 1970 |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -2905. ± 2.9 | kJ/mol | Ccb | Tappi, 1940 |
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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 416.2 | K | N/A | Weast and Grasselli, 1989 | BS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔvapH° | 45. ± 2. | kJ/mol | E | Tappi, 1940 | Heat of formation derived by Cox and Pilcher, 1970; ALS |
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 | James Little,Eastman Chem.Co.,Kingsport,TN |
| NIST MS number | 288389 |
UV/Visible spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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| Source | Timmons, 1967 |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 19850 |
| Instrument | Unicam SP 700 |
Gas Chromatography
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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
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Capillary | OV-101 | 110. | 801. | Golovnya, Kuz'menko, et al., 2000 | He; Phase thickness: 0.4 μm |
| Capillary | OV-101 | 110. | 801. | Zhuravleva, 2000 | 50. m/0.3 mm/0.4 μm, He |
Normal alkane RI, polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-Innowax | 1135. | Viegas and Bassoli, 2007 | 60. m/0.32 mm/0.25 μm, Helium; Program: 40 0C (5 min) 4 0C/min -> 60 0C (5 min) 8 0C/min -> 250 0C (3 min) |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Tappi, 1940
Tappi, G.,
Sul calore di combustione degli isossiazoli,
Gazz. Chim. Ital., 1940, 70, 414-422. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [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]
Timmons, 1967
Timmons, C.J.,
UV atlas of organic compounds, 1967, 3, G3/3. [all data]
Golovnya, Kuz'menko, et al., 2000
Golovnya, R.V.; Kuz'menko, T.E.; Krikunova, N.I.,
The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compounds,
Russ. Chem. Bull. (Engl. Transl.), 2000, 49, 2, 321-324, https://doi.org/10.1007/BF02494681
. [all data]
Zhuravleva, 2000
Zhuravleva, I.L.,
Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography,
Russ. Chem. Bull. (Engl. Transl.), 2000, 49, 2, 325-328, https://doi.org/10.1007/BF02494682
. [all data]
Viegas and Bassoli, 2007
Viegas, M.C.; Bassoli, D.G.,
Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax,
Quim. Nova, 2007, 30, 8, 2031-2034, https://doi.org/10.1590/S0100-40422007000800040
. [all data]
Notes
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- Symbols used in this document:
Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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