Secobarbital

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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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tfus356.7KN/AKuffner, Bush, et al., 1957Uncertainty assigned by TRC = 2. K; not clear that this was measured by author; TRC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Method Reference Comment
22.9371.8DSCWassvik, Holmén, et al., 2008AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


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 Japan AIST/NIMC Database- Spectrum MS-NW-4294
NIST MS number 232637

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-5220.1810.Phillips, Logan, et al., 199015. m/0.25 mm/0.2 μm, He
CapillaryBP-1200.1772.Japp, Gill, et al., 198725. m/0.22 mm/0.25 μm, N2
CapillaryBP-1200.1777.Japp, Gill, et al., 198725. m/0.53 mm/1. μm, N2
CapillarySPB-1250.1786.Lora-Tamayo, Rams, et al., 1986He; Column length: 25. m; Column diameter: 0.20 mm
PackedSE-30200.1770.Stead, Gill, et al., 1982 
PackedOV-1200.1790.Berninger and Möller, 1977 
PackedOV-101200.1790.Möller, 1976N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m
PackedOV-101200.1790.Möller, 1976N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m
PackedOV-101200.1795.Möller, 1976N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m
PackedOV-101200.1815.Möller, 1976N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
PackedSE-301795.Maurer, 1990N2, 100. C @ 3. min, 30. K/min, 310. C @ 5. min
CapillarySE-301768.Schepers, Wijsbeek, et al., 198225. m/0.49 mm/1.14 μm, 100. C @ 2. min, 8. K/min, 275. C @ 15. min

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
PackedOV-1011820.McLinden and Stenhouse, 1979N2, Chromosorb W; Column length: 2. m; Program: not specified

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryVF-5MS1831.3Tretyakov, 201430. m/0.25 mm/0.25 μm, He; Tstart: 60. C; Tend: 270. C
CapillarySPB-11791.Christ, Noomano, et al., 198830. m/0.75 mm/1.0 μm, He, 10. K/min, 280. C @ 12. min; Tstart: 160. C
CapillaryDB-11769.Perrigo, Peel, et al., 198515. m/0.32 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C
CapillaryMethyl Silicone1763.0Newton and Foery, 198412. m/0.2 mm/0.33 μm, He, 50. C @ 1. min, 20. K/min, 300. C @ 3. min
Capillary5 % Phenyl methyl siloxane1813.0Newton and Foery, 198412. m/0.2 mm/0.33 μm, He, 50. C @ 1. min, 20. K/min, 300. C @ 3. min
CapillaryDB-11769.Perrigo, Ballantyne, et al., 198415. m/0.25 mm/0.25 μm, He, 8. K/min, 280. C @ 5. min; Tstart: 120. C
PackedSE-301790.Perrigo and Peel, 1981N2, Chromosorb W, 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 1.8 m

Van Den Dool and Kratz RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryBP-11763.Stowell and Wilson, 198712. m/0.22 mm/0.25 μm, He; Program: 120C => 8C/min => 270C => 25C/min => 300C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedOV-101200.1775.Möller, 1976N2, Chromosorb G AW DMCS (80-100 mesh); Column length: 2. m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryBP-11770.MHA, 9999Tstart: 100. C; Tend: 300. C
CapillaryDB-11757.Anderson and Fuller, 198710. m/0.53 mm/2.65 μm, He, 5. K/min; Tstart: 130. C; Tend: 230. C
CapillaryDB-11766.Sharp, 198715. m/0.25 mm/0.25 μm, He, 130. C @ 1. min, 10. K/min, 290. C @ 10. min
CapillaryBP-11769.Stowell and Wilson, 198512. m/0.22 mm/0.25 μm, He, 8. K/min; Tstart: 120. C; Tend: 280. C
CapillaryBP-11763.Stowell and Wilson, 198512. m/0.22 mm/0.25 μm, He, 20. K/min; Tstart: 50. C; Tend: 300. C
PackedOV-11770.Marozzi, Gambaro, et al., 1982Gas Chrom P, 2.5 K/min; Column length: 2. m; Tstart: 120. C; Tend: 200. C
PackedSE-301770.Marozzi, Gambaro, et al., 1982Gas Chrom P, 2.5 K/min; Column length: 2. m; Tstart: 120. C; Tend: 200. C
PackedSE-301788.Peel and Perrigo, 1976Nitrogen, Chromosorb W AW DMS (80-100 mesh), 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 2. m
PackedSE-301788.Peel and Perrigo, 1975N2, Chromosorb W AW DMS, 130. C @ 2. min, 8. K/min, 290. C @ 8. min; Column length: 2. m

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryBP-11763.Stowell and Wilson, 198512. m/0.22 mm/0.25 μm, He; Program: 120 0X 8 0C/min -> 270 0C 25 0C/min -> 300 0C (5 min)
CapillaryBP-11775.Stowell and Wilson, 198512. m/0.22 mm/0.25 μm, He; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1786.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
OtherMethyl Silicone1791.Ardrey and Moffat, 1981Program: not specified
OtherMethyl Silicone1790.Ardrey and Moffat, 1981Program: not specified

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.

Kuffner, Bush, et al., 1957
Kuffner, R.J.; Bush, M.T.; Bircher, L.J., Studies on the surface tension of aqueous barbituric acid solutions, J. Am. Chem. Soc., 1957, 79, 1587-1589. [all data]

Wassvik, Holmén, et al., 2008
Wassvik, Carola M.; Holmén, Anders G.; Draheim, Rieke; Artursson, Per; Bergström, Christel A.S., Molecular Characteristics for Solid-State Limited Solubility, J. Med. Chem., 2008, 51, 10, 3035-3039, https://doi.org/10.1021/jm701587d . [all data]

Phillips, Logan, et al., 1990
Phillips, A.M.; Logan, B.K.; Stafford, D.T., Further applications for capillary gas chromatography in routine quantitative toxicological analyses, J. Hi. Res. Chromatogr., 1990, 13, 11, 754-758, https://doi.org/10.1002/jhrc.1240131106 . [all data]

Japp, Gill, et al., 1987
Japp, M.; Gill, R.; Osselton, M.D., Comparison of drug retention indices determined on packed, wide bore capillary and narrow bore capillary columns, J. Forensic Sci., 1987, 32, 6, 1574-1586. [all data]

Lora-Tamayo, Rams, et al., 1986
Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 1986, 374, 73-85, https://doi.org/10.1016/S0378-4347(00)83254-5 . [all data]

Stead, Gill, et al., 1982
Stead, A.H.; Gill, R.; Evans, A.T.; Moffat, A.C., Predictions of gas chromatographic retention characteristics of barbiturates from molecular structure, J. Chromatogr., 1982, 234, 2, 277-283, https://doi.org/10.1016/S0021-9673(00)81866-X . [all data]

Berninger and Möller, 1977
Berninger, H.; Möller, M.R., Retentionsindices zur gaschromatographischen Identifizierung von Arzneimitteln, Arch. Toxicol., 1977, 37, 4, 295-305, https://doi.org/10.1007/BF00330821 . [all data]

Möller, 1976
Möller, M.R., Comparability of retention indices of polar substances at elevated temperatures, Chromatographia, 1976, 9, 7, 311-314, https://doi.org/10.1007/BF02268832 . [all data]

Maurer, 1990
Maurer, H.H., Identification and differentiation of barbiturates, other sedative-hypnotics and their metabolites in urine integrated in a general screening procedure using computerized gas chromatography-mass spectrometry, J. Chromatogr., 1990, 530, 307-326, https://doi.org/10.1016/S0378-4347(00)82334-8 . [all data]

Schepers, Wijsbeek, et al., 1982
Schepers, P.; Wijsbeek, J.; Franke, J.P.; de Zeeuw, R.A., Applicability of capillary gas chromatography to substance identification in toxicology by means of retention indices, J. Forensic Sci., 1982, 27, 1, 49-60. [all data]

McLinden and Stenhouse, 1979
McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 1979, 13, 71-79, https://doi.org/10.1016/0379-0738(79)90265-2 . [all data]

Tretyakov, 2014
Tretyakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]

Christ, Noomano, et al., 1988
Christ, D.W.; Noomano, P.; Rosas, M.; Rhone, D., Retention indices by wide-bore capillary gas chromatography with nitrogen-phosphorus detection, J. Anal. Toxicol., 1988, 12, 2, 84-88, https://doi.org/10.1093/jat/12.2.84 . [all data]

Perrigo, Peel, et al., 1985
Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 1985, 341, 81-88, https://doi.org/10.1016/S0378-4347(00)84011-6 . [all data]

Newton and Foery, 1984
Newton, B.; Foery, R.F., Retention indices and dual capillary gas chromatography for rapid identification of sedative hypnotic drugs in emergency toxicology, J. Anal. Toxicol., 1984, 8, 3, 129-134, https://doi.org/10.1093/jat/8.3.129 . [all data]

Perrigo, Ballantyne, et al., 1984
Perrigo, B.J.; Ballantyne, D.J.; Peel, H.W., Condierations in developing a data base for drugs on a DBI capillary column, J. Can. Soc. Forensic Sci., 1984, 17, 2, 41-49, https://doi.org/10.1080/00085030.1984.10757360 . [all data]

Perrigo and Peel, 1981
Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 1981, 19, 5, 219-226, https://doi.org/10.1093/chromsci/19.5.219 . [all data]

Stowell and Wilson, 1987
Stowell, A.; Wilson, L.W., A simple approach to the interlaboratory transfer of drug retention indices determined by temperature programmed capillary gas chromatography, J. Forensic Sci., 1987, 32, 5, 1214-1220. [all data]

MHA, 9999
MHA, Directorate of ForensicScience., Forensic Toxicology, 9999. [all data]

Anderson and Fuller, 1987
Anderson, W.H.; Fuller, D.C., A simplified procedure for the isolation, characterization, and identification of weak acid and neutral drugs from whole blood, J. Anal. Toxicol., 1987, 11, 5, 198-204, https://doi.org/10.1093/jat/11.5.198 . [all data]

Sharp, 1987
Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 1987, 11, 1, 8-11, https://doi.org/10.1093/jat/11.1.8 . [all data]

Stowell and Wilson, 1985
Stowell, A.; Wilson, L., Use of retention indices in drug screening by capillary gas chromatography, Rep. # CD 2362, Department of Scientific and Industrial Reseach, Chemistry Division, Lower Hutt, NZ, 1985, 32. [all data]

Marozzi, Gambaro, et al., 1982
Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 1982, 6, 4, 185-192, https://doi.org/10.1093/jat/6.4.185 . [all data]

Peel and Perrigo, 1976
Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can. Soc. Forens. Sci. J., 1976, 9, 2, 69-74, https://doi.org/10.1080/00085030.1976.10757247 . [all data]

Peel and Perrigo, 1975
Peel, H.W.; Perrigo, B., A practical gas chromatographic screening procedure for toxicological analysis, Can.Soc.Forens.Sci.J., 1975, 9, 2, 69-74, https://doi.org/10.1080/00085030.1976.10757247 . [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]

Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1 . [all data]


Notes

Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References