1H-1,2,4-Triazole-1-ethanol, α-butyl-α-(2,4-dichlorophenyl)-, (.+/-.)-
- Formula: C14H17Cl2N3O
- Molecular weight: 314.210
- IUPAC Standard InChI: InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
- IUPAC Standard InChIKey: STMIIPIFODONDC-UHFFFAOYSA-N
- CAS Registry Number: 79983-71-4
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Anvil; α-Butyl-α-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol (.+/-.)-; (Rs)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol; Hexaconazole; PP 523; 1H-1,2,4-Triazole-1-ethanol, α-butyl-α-(2,4-dichlorophenyl)-; (±)-a-butyl-a-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol; α-butyl-α-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol (±)-hexaconazole
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Phase change data
Go To: Top, 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: William E. Acree, Jr., James S. Chickos
Enthalpy of sublimation
| ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 38.26 | 338. | ME | Goodman, 1997 | Based on data from 318. - 358. K. |
Mass spectrum (electron ionization)
Go To: Top, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| 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 | NIST Mass Spectrometry Data Center, 1998. |
| NIST MS number | 291753 |
Gas Chromatography
Go To: Top, 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
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SLB-5MS | 2150. | Mondello, Casilli, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 70. C; Tend: 300. C |
| Capillary | SLB-5MS | 2161. | Mondello, Casilli, et al., 2007 | 30. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 70. C; Tend: 300. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | 5 % Phenyl methyl siloxane | 2172. | Department of Food Safety and Welfare, 2006 | 30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C(1 min) 25 0C/min -> 125 0C 10 0C/min -> 300 0C (10 min) |
References
Go To: Top, 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.
Goodman, 1997
Goodman, Mark A.,
Vapor Pressure of Agrochemicals by the Knudsen Effusion Method Using a Quartz Crystal Microbalance,
J. Chem. Eng. Data, 1997, 42, 6, 1227-1231, https://doi.org/10.1021/je970111m
. [all data]
Mondello, Casilli, et al., 2007
Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G.,
Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix,
Anal. Bioanal. Chem., 2007, 389, 6, 1755-1763, https://doi.org/10.1007/s00216-007-1412-y
. [all data]
Department of Food Safety and Welfare, 2006
Department of Food Safety, Ministry of Health; Welfare,
Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006, retrieved from http://www.mhlw.go.jp/english/topics/foodsafety/positivelist060228/de/060526-1a.pdf. [all data]
Notes
Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
ΔsubH Enthalpy of sublimation - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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