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Methanethiol

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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
Deltafgas-5.46 ± 0.14kcal/molCcrGood, Lacina, et al., 1961 

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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid-11.15 ± 0.13kcal/molCcrGood, Lacina, et al., 1961ALS
Quantity Value Units Method Reference Comment
Deltacliquid-363.47 ± 0.12kcal/molCcrGood, Lacina, et al., 1961Reanalyzed by Cox and Pilcher, 1970, Original value = -363.0 ± 0.12 kcal/mol; ALS
Quantity Value Units Method Reference Comment
liquid39.011cal/mol*KN/ARussell, Osborne, et al., 1942DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
21.28280.Russell, Osborne, et al., 1942T = 15 to 280 K.; DH

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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis

Quantity Value Units Method Reference Comment
Tboil279.1 ± 0.5KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus150.18KN/AMorris, Lanum, et al., 1960Uncertainty assigned by TRC = 0.02 K; TRC
Tfus150.1KN/ATeets, 1934Uncertainty assigned by TRC = 0.5 K; TRC
Tfus150.1KN/AEllis and Reid, 1932Uncertainty assigned by TRC = 0.4 K; TRC
Tfus152.15KN/ATimmermans and Mattaar, 1921Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
Ttriple150.14KN/ARussell, Osborne, et al., 1942, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.05 K; TRC
Ttriple150.16KN/ARussell, Osborne, et al., 1942, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.03 K; TRC
Quantity Value Units Method Reference Comment
Tc469.9KN/ABerthoud and Brum, 1924Uncertainty assigned by TRC = 0.4 K; by disappearance of meniscus turbidity; TRC
Tc469.9KN/ABerthoud and Brum, 1924Uncertainty assigned by TRC = 0.4 K; by appearance of turbidity; TRC
Quantity Value Units Method Reference Comment
Pc71.35atmN/ABerthoud and Brum, 1924Uncertainty assigned by TRC = 0.5000 atm; vapor pressure at Tc; TRC
Quantity Value Units Method Reference Comment
rhoc6.891mol/lN/ABerthoud and Brum, 1924Uncertainty assigned by TRC = 0.04 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap5.69kcal/molN/AReid, 1972AC
Deltavap5.69 ± 0.02kcal/molVGood, Lacina, et al., 1961ALS
Deltavap5.71kcal/molN/AGood, Lacina, et al., 1961DRB

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
5.8719279.12N/ARussell, Osborne, et al., 1942P = 101.325 kPa; DH
6.50223.N/ADykyj, Svoboda, et al., 1999Based on data from 208. - 298. K.; AC
6.02359.AStephenson and Malanowski, 1987Based on data from 267. - 359. K.; AC
6.14268.AStephenson and Malanowski, 1987Based on data from 221. - 283. K.; AC
5.66360.AStephenson and Malanowski, 1987Based on data from 345. - 424. K.; AC
5.78429.AStephenson and Malanowski, 1987Based on data from 414. - 470. K.; AC
6.17264.N/AStephenson and Malanowski, 1987Based on data from 222. - 279. K. See also Russell, Osborne, et al., 1942.; AC

Entropy of vaporization

DeltavapS (cal/mol*K) Temperature (K) Reference Comment
21.04279.12Russell, Osborne, et al., 1942P; DH

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
279.9 - 458.4.348101122.494-21.748Stull, 1947Coefficents calculated by NIST from author's data.
221.87 - 279.134.186301031.431-32.72Russell, Osborne, et al., 1942Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
1.4150.2Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
0.380137.6Domalski and Hearing, 1996CAL
9.400150.2

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.05251137.6crystaline, IIcrystaline, IRussell, Osborne, et al., 1942DH
1.411150.16crystaline, IliquidRussell, Osborne, et al., 1942DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.382137.6crystaline, IIcrystaline, IRussell, Osborne, et al., 1942DH
9.398150.16crystaline, IliquidRussell, Osborne, et al., 1942DH

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:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Fluorine anion + Methanethiol = (Fluorine anion bullet Methanethiol)

By formula: F- + CH4S = (F- bullet CH4S)

Quantity Value Units Method Reference Comment
Deltar34.2 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Quantity Value Units Method Reference Comment
Deltar23.2cal/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Deltar27.3 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M

MeS anion + Hydrogen cation = Methanethiol

By formula: CH3S- + H+ = CH4S

Quantity Value Units Method Reference Comment
Deltar357.6 ± 2.0kcal/molD-EASchwartz, Davico, et al., 2000gas phase; B
Deltar357.5 ± 2.0kcal/molD-EAMoran and Ellison, 1988gas phase; B
Deltar356.9 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar350.6 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

CH3S- + Hydrogen cation = Methanethiol

By formula: CH3S- + H+ = CH4S

Quantity Value Units Method Reference Comment
Deltar395.3 ± 2.6kcal/molG+TSKass, Guo, et al., 1990gas phase; Acidity between D2O and Me2NH.; B
Deltar391.6 ± 7.7kcal/molD-EAKass, Guo, et al., 1990gas phase; Between O2 and SO2. Explains bad anchor in McIver Jr. and Fukuda, 1982; B
Quantity Value Units Method Reference Comment
Deltar388.2 ± 2.5kcal/molIMRBKass, Guo, et al., 1990gas phase; Acidity between D2O and Me2NH.; B

(CH6N+ bullet 2Acetonitrile) + Methanethiol = (CH6N+ bullet Methanethiol bullet 2Acetonitrile)

By formula: (CH6N+ bullet 2C2H3N) + CH4S = (CH6N+ bullet CH4S bullet 2C2H3N)

Quantity Value Units Method Reference Comment
Deltar7.8kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar20.cal/mol*KN/AMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
2.4270.PHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M

Chlorine anion + Methanethiol = (Chlorine anion bullet Methanethiol)

By formula: Cl- + CH4S = (Cl- bullet CH4S)

Quantity Value Units Method Reference Comment
Deltar15.5 ± 3.0kcal/molIMRBStaneke, Groothuis, et al., 1995gas phase; Chloride affinity comparable to that of CHCl3; B
Quantity Value Units Method Reference Comment
Deltar10.8 ± 3.0kcal/molIMRBStaneke, Groothuis, et al., 1995gas phase; Chloride affinity comparable to that of CHCl3; B

MeCO2 anion + Methanethiol = (MeCO2 anion bullet Methanethiol)

By formula: C2H3O2- + CH4S = (C2H3O2- bullet CH4S)

Quantity Value Units Method Reference Comment
Deltar14.9 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.8cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar8.1 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B

(CH6N+ bullet Acetonitrile) + Methanethiol = (CH6N+ bullet Methanethiol bullet Acetonitrile)

By formula: (CH6N+ bullet C2H3N) + CH4S = (CH6N+ bullet CH4S bullet C2H3N)

Quantity Value Units Method Reference Comment
Deltar9.9kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar20.0cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M

CH6N+ + Methanethiol = (CH6N+ bullet Methanethiol)

By formula: CH6N+ + CH4S = (CH6N+ bullet CH4S)

Quantity Value Units Method Reference Comment
Deltar13.4kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar22.1cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M

Hydrogen iodide + Methylsulfenyliodide = Methanethiol + Iodine

By formula: HI + CH3IS = CH4S + I2

Quantity Value Units Method Reference Comment
Deltar-2.88 ± 0.54kcal/molEqkShum and Benson, 1983gas phase; ALS

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.202800.MN/A 
0.71 EN/ACalculated molecular structure relationship.
0.393100.MN/A 
0.261600.XN/A 
0.33 MN/A 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to CH4S+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.439 ± 0.005eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)184.8kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity177.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Deltaf(+) ion213. ± 2.kcal/molN/AN/A 
Quantity Value Units Method Reference Comment
DeltafH(+) ion,0K215. ± 2.kcal/molN/AN/A 

Ionization energy determinations

IE (eV) Method Reference Comment
9.446 ± 0.010PINourbakhsh, Norwood, et al., 1991LL
9.4386PIKutina, Edwards, et al., 1982T = 0K; LBLHLM
9.46PEKimura, Katsumata, et al., 1981LLK
9.44PEOgata, Onizuka, et al., 1973LLK
9.44PEOgata, Onizuka, et al., 1972LLK
9.415PEKroto and Suffolk, 1972LLK
9.42PEFrost, Herring, et al., 1972LLK
9.44 ± 0.01PIAkopyan, Sergeev, et al., 1970RDSH
9.440 ± 0.005PIWatanabe, Nakayama, et al., 1962RDSH
9.443 ± 0.002SPrice, Teegan, et al., 1950RDSH
9.44PECradock and Whiteford, 1972Vertical value; LLK
9.44PEBock, Wagner, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHS+<=13.55 ± 0.04H+H2PIKutina, Edwards, et al., 1982LBLHLM
CHS+<=13.61 ± 0.04H+H2PIKutina, Edwards, et al., 1982T = 0K; LBLHLM
CHS+15.8 ± 0.5?EIRuska and Franklin, 1969RDSH
CH2S+10.58 ± 0.05H2PINourbakhsh, Norwood, et al., 1991LL
CH2S+10.61 ± 0.05H2PIKutina, Edwards, et al., 1982T = 0K; LBLHLM
CH2S+10.55 ± 0.05H2PIKutina, Edwards, et al., 1982LBLHLM
CH2S+10.8 ± 0.1H2PIAkopyan, Sergeev, et al., 1970RDSH
CH2S+[HCSH+]~11.51H2PIKutina, Edwards, et al., 1982LBLHLM
CH2S+[HCSH+]~11.57H2PIKutina, Edwards, et al., 1982T = 0K; LBLHLM
CH3+13.296 ± 0.021SHPIKutina, Edwards, et al., 1982LBLHLM
CH3+13.357 ± 0.021SHPIKutina, Edwards, et al., 1982T = 0K; LBLHLM
CH3S+11.23 ± 0.05HPINourbakhsh, Norwood, et al., 1991LL
CH3S+11.48 ± 0.05HEIHolmes, Lossing, et al., 1983LBLHLM
CH3S+11.550 ± 0.005HPIKutina, Edwards, et al., 1982LBLHLM
CH3S+11.611 ± 0.005HPIKutina, Edwards, et al., 1982T = 0K; LBLHLM
CH3S+11.37 ± 0.05HPIAkopyan, Sergeev, et al., 1970RDSH
CH3S+11.6 ± 0.1HEITaft, Martin, et al., 1965RDSH

De-protonation reactions

MeS anion + Hydrogen cation = Methanethiol

By formula: CH3S- + H+ = CH4S

Quantity Value Units Method Reference Comment
Deltar357.6 ± 2.0kcal/molD-EASchwartz, Davico, et al., 2000gas phase; B
Deltar357.5 ± 2.0kcal/molD-EAMoran and Ellison, 1988gas phase; B
Deltar356.9 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar350.6 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

CH3S- + Hydrogen cation = Methanethiol

By formula: CH3S- + H+ = CH4S

Quantity Value Units Method Reference Comment
Deltar395.3 ± 2.6kcal/molG+TSKass, Guo, et al., 1990gas phase; Acidity between D2O and Me2NH.; B
Deltar391.6 ± 7.7kcal/molD-EAKass, Guo, et al., 1990gas phase; Between O2 and SO2. Explains bad anchor in McIver Jr. and Fukuda, 1982; B
Quantity Value Units Method Reference Comment
Deltar388.2 ± 2.5kcal/molIMRBKass, Guo, et al., 1990gas phase; Acidity between D2O and Me2NH.; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

CH6N+ + Methanethiol = (CH6N+ bullet Methanethiol)

By formula: CH6N+ + CH4S = (CH6N+ bullet CH4S)

Quantity Value Units Method Reference Comment
Deltar13.4kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar22.1cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M

(CH6N+ bullet Acetonitrile) + Methanethiol = (CH6N+ bullet Methanethiol bullet Acetonitrile)

By formula: (CH6N+ bullet C2H3N) + CH4S = (CH6N+ bullet CH4S bullet C2H3N)

Quantity Value Units Method Reference Comment
Deltar9.9kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar20.0cal/mol*KPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; M

(CH6N+ bullet 2Acetonitrile) + Methanethiol = (CH6N+ bullet Methanethiol bullet 2Acetonitrile)

By formula: (CH6N+ bullet 2C2H3N) + CH4S = (CH6N+ bullet CH4S bullet 2C2H3N)

Quantity Value Units Method Reference Comment
Deltar7.8kcal/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar20.cal/mol*KN/AMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
2.4270.PHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M

MeCO2 anion + Methanethiol = (MeCO2 anion bullet Methanethiol)

By formula: C2H3O2- + CH4S = (C2H3O2- bullet CH4S)

Quantity Value Units Method Reference Comment
Deltar14.9 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar22.8cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar8.1 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B

Chlorine anion + Methanethiol = (Chlorine anion bullet Methanethiol)

By formula: Cl- + CH4S = (Cl- bullet CH4S)

Quantity Value Units Method Reference Comment
Deltar15.5 ± 3.0kcal/molIMRBStaneke, Groothuis, et al., 1995gas phase; Chloride affinity comparable to that of CHCl3; B
Quantity Value Units Method Reference Comment
Deltar10.8 ± 3.0kcal/molIMRBStaneke, Groothuis, et al., 1995gas phase; Chloride affinity comparable to that of CHCl3; B

Fluorine anion + Methanethiol = (Fluorine anion bullet Methanethiol)

By formula: F- + CH4S = (F- bullet CH4S)

Quantity Value Units Method Reference Comment
Deltar34.2 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M
Quantity Value Units Method Reference Comment
Deltar23.2cal/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Deltar27.3 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B,M

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, UV/Visible spectrum, Gas Chromatography, NIST Free Links, 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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Mass 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.
NIST MS number 86

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Bol'shakov, et al., 1969
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. 20091
Instrument unknown
Boiling point 5.9

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, NIST Free Links, 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
PackedSE-3042.400.Rudenko, Mal'tsev, et al., 1985Column length: 3. m
PackedSqualane60.401.Zygmunt and Staszewski, 1981Chromosorb W DMCS; Column length: 2. m
PackedSqualane80.401.Zygmunt and Staszewski, 1981Chromosorb W DMCS; Column length: 2. m
PackedSqualane27.393.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.396.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.398.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.401.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS464.Bonaiti, Irlinger, et al., 200530. m/0.25 mm/0.25 «mu»m, He; Program: 5C(8min) => 3C/min => 20C => 10C/min => 150C(10min)
CapillaryHP-5464.Engel, Baty, et al., 200230. m/0.25 mm/0.25 «mu»m, He; Program: 5C(5min) => 3C/min => 20C => 5C/min => 100C 15C/min => 150C (5min)

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax643.Wu and Cadwallader, 200230. m/0.53 mm/1. «mu»m, He, 40. C @ 5. min, 10. K/min, 200. C @ 30. min

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

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Column type Active phase I Reference Comment
CapillarySupelcowax-10694.Majcher and Jelen, 200730. m/0.25 mm/0.25 «mu»m; Program: 40C(2min) => 40C/min => 60C(2min) => 5C/min => 240C
CapillarySupelcowax-10695.Majcher and Jelén, 200530. m/0.25 mm/0.25 «mu»m, He; Program: 40C(2min) => 40C/min => 60(2min)C => 5C/min => 240C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5473.Cais-Sokolinska, Majcher, et al., 201125. m/0.20 mm/0.33 «mu»m, Helium, 50. C @ 1. min, 20. K/min; Tend: 240. C
CapillaryOV-101414.Zenkevich, 200525. m/0.20 mm/0.10 «mu»m, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C
CapillaryPONA414.Yang, Wang, et al., 200450. m/0.20 mm/0.50 «mu»m, N2, 2. K/min; Tstart: 35. C; Tend: 170. C
CapillaryPONA460.Yang, Wang, et al., 200350. m/0.20 mm/0.50 «mu»m, 2. K/min; Tstart: 30. C; Tend: 150. C
CapillaryDB-1430.Hansen, Buttery, et al., 199230. C @ 25. min, 4. K/min, 200. C @ 20. min; Column length: 60. m; Column diameter: 0.32 mm

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

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Column type Active phase I Reference Comment
CapillaryDB-1444.Chantreau, Rochat, et al., 200620. m/0.18 mm/0.18 «mu»m; Program: not specified
CapillaryPONA461.Yang, Wang, et al., 200350. m/0.20 mm/0.50 «mu»m; Program: not specified
CapillaryPolydimethyl siloxanes414.Zenkevich, 1998Program: not specified
CapillaryPolydimethyl siloxanes414.Zenkevich and Chupalov, 1996Program: not specified
CapillarySPB-1414.Nedjma and Maujean, 199530. m/0.32 mm/4. «mu»m, H2; Program: 35(1)-10 -> 55-25 ->250
CapillaryDB-1460.Kawai, Ishida, et al., 199160. m/0.25 mm/0.25 «mu»m; Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryZB-Wax688.Marin, Pozrl, et al., 200860. m/0.32 mm/0.50 «mu»m, Helium, 40. C @ 5. min, 4. K/min, 220. C @ 5. min
CapillaryHP-Innowax640.Senger-Emonnot, Rochard, et al., 200660. m/0.32 mm/0.5 «mu»m, He, 2. K/min, 220. C @ 10. min; Tstart: 60. C
CapillaryDB-Wax675.Spadone, Matthey-Doret, et al., 200660. m/0.25 mm/0.25 «mu»m, Helium, 35. C @ 3. min, 6. K/min, 240. C @ 10. min
CapillaryTC-Wax702.Ishizaki, Tachihara, et al., 200560. m/0.25 mm/0.25 «mu»m, N2, 3. K/min, 220. C @ 40. min; Tstart: 70. C
CapillaryTC-Wax700.Ishikawa, Ito, et al., 200460. m/0.25 mm/0.5 «mu»m, He, 40. C @ 8. min, 3. K/min; Tend: 230. C
CapillaryDB-Wax690.Kumazawa and Masuda, 200360. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-Wax696.Kumazawa and Masuda, 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 210. C
CapillaryDB-Wax655.Cadwallader and Heo, 200130. m/0.53 mm/1. «mu»m, He, 40. C @ 5. min, 6. K/min, 225. C @ 30. min
CapillarySupelcowax-10668.Girard and Durance, 200060. m/0.25 mm/0.25 «mu»m, He, 35. C @ 10. min, 4. K/min; Tend: 200. C
CapillaryDB-Wax679.Schlüter, Steinhart, et al., 199960. m/0.32 mm/0.25 «mu»m, He, 34. C @ 3. min, 5. K/min, 200. C @ 10. min
CapillaryDB-Wax699.Umano, Hagi, et al., 1995He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryTC-Wax702.Kraft and Switt, 2005Program: not specified
CapillaryTC-Wax702.Tachihara, Ishizaki, et al., 2004Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

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Teets, 1934
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Umano, Hagi, et al., 1995
Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 1995, 43, 8, 2212-2218, https://doi.org/10.1021/jf00056a046 . [all data]

Kraft and Switt, 2005
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Tachihara, Ishizaki, et al., 2004
Tachihara, T.; Ishizaki, S.; Ishikawa, M.; Kitahara, T., Studies on the volatile compounds of roasted spotted shrimp, Chemistry Biodiversity, 2004, 1, 12, 2024-2033, https://doi.org/10.1002/cbdv.200490155 . [all data]


Notes

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