Acetonitrile

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Gas phase thermochemistry data

Go To: Top, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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
ΔfH°gas74.04 ± 0.37kJ/molCcrAn and Mansson, 1983 
ΔfH°gas65.86kJ/molCcrHall and Baldt, 1971 

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
MS - José A. Martinho Simões
RCD - Robert C. Dunbar

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.

Reactions 1 to 50

Chlorine anion + Acetonitrile = (Chlorine anion • Acetonitrile)

By formula: Cl- + C2H3N = (Cl- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°61. ± 10.kJ/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°65.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°65.7J/mol*KPHPMSYamabe, Furumiya, et al., 1986gas phase; M
ΔrS°59.8J/mol*KPHPMSSieck, 1985gas phase; M
ΔrS°59.8J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
ΔrS°89.5J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)CF3H, Entropy change calculated or estimated; Larson and McMahon, 1984, 2; M
Quantity Value Units Method Reference Comment
ΔrG°42.68 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B
ΔrG°38. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°37. ± 11.kJ/molTDAsYamabe, Furumiya, et al., 1986gas phase; B
ΔrG°42.26 ± 0.84kJ/molTDAsSieck, 1985gas phase; B
ΔrG°38. ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

Bromine anion + Acetonitrile = (Bromine anion • Acetonitrile)

By formula: Br- + C2H3N = (Br- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°59.8 ± 4.2kJ/molTDAsLi, Ross, et al., 1996gas phase; B
ΔrH°50.6 ± 1.7kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°54.0 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°54.0 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
ΔrH°54.0kJ/molHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°51.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°69.0J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°36.4 ± 0.84kJ/molTDAsLi, Ross, et al., 1996gas phase; B
ΔrG°37. ± 8.4kJ/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B
ΔrG°38.5 ± 2.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°33. ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

Iodide + Acetonitrile = (Iodide • Acetonitrile)

By formula: I- + C2H3N = (I- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°49.8 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
ΔrH°46.4 ± 1.7kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°46.4 ± 4.6kJ/molLPESDessent, Bailey, et al., 1995gas phase; B
ΔrH°46.02 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°50.kJ/molPHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°57.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°76.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°27. ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B
ΔrG°28. ± 8.4kJ/molIMRETanabe, Morgon, et al., 1996gas phase; Anchored to H2O..I- of Caldwell and Kebarle, 1984; B
ΔrG°28.9 ± 2.1kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

CN- + Acetonitrile = (CN- • Acetonitrile)

By formula: CN- + C2H3N = (CN- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°57.7 ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B,M
ΔrH°69. ± 15.kJ/molIMRELarson and McMahon, 1987gas phase; B,M
ΔrH°65.69kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°90.8J/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
ΔrS°59.4J/mol*KPHPMSMeot-ner, 1988gas phase; M
ΔrS°102.J/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
ΔrG°40. ± 4.2kJ/molTDAsMeot-ner, 1988gas phase; B
ΔrG°38. ± 9.6kJ/molIMRELarson and McMahon, 1987gas phase; B,M
ΔrG°38.5kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

C2H2N- + Hydrogen cation = Acetonitrile

By formula: C2H2N- + H+ = C2H3N

Quantity Value Units Method Reference Comment
ΔrH°1560. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrH°1544. ± 19.kJ/molCIDTGraul and Squires, 1990gas phase; B
ΔrH°1562. ± 11.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
ΔrH°1568. ± 8.4kJ/molD-EAZimmerman and Brauman, 1977gas phase; B
ΔrH°1534. ± 19.kJ/molEIAEHeni and Illenberger, 1986gas phase; From MeCN; B
Quantity Value Units Method Reference Comment
ΔrG°1528. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
ΔrG°1530. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B
ΔrG°1536. ± 8.8kJ/molH-TSZimmerman and Brauman, 1977gas phase; B

(Iodide • Acetonitrile) + Acetonitrile = (Iodide • 2Acetonitrile)

By formula: (I- • C2H3N) + C2H3N = (I- • 2C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°43.51 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°46.4 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°46.4 ± 1.7kJ/molN/ADessent, Bailey, et al., 1995gas phase; Vertical Detachment Energy: 2.25±0.08 eV.; B
ΔrH°43.93kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°77.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°87.0J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°20.5 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°18.0kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

C2H4N+ + Acetonitrile = (C2H4N+ • Acetonitrile)

By formula: C2H4N+ + C2H3N = (C2H4N+ • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°130. ± 9.6kJ/molCIDHonma, Sunderlin, et al., 1993gas phase; guided ion beam CID; M
ΔrH°121.kJ/molPHPMSAllison, Cramer, et al., 1991gas phase; M
ΔrH°125.kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
ΔrH°125.kJ/molPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
ΔrH°126.kJ/molPHPMSMeot-Ner (Mautner), 1978gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°114.J/mol*KPHPMSAllison, Cramer, et al., 1991gas phase; M
ΔrS°104.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
ΔrS°103.J/mol*KPHPMSSpeller and Meot-Ner (Mautner), 1985gas phase; M
ΔrS°120.J/mol*KPHPMSMeot-Ner (Mautner), 1978gas phase; M

Fluorine anion + Acetonitrile = (Fluorine anion • Acetonitrile)

By formula: F- + C2H3N = (F- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°103. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B,M
ΔrH°66.9 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°56.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°74. ± 14.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Discrepancy with Yamdagni and Kebarle, 1972 "not resolved; B
ΔrG°50.2 ± 8.4kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Chlorine anion • 3Acetonitrile) + Acetonitrile = (Chlorine anion • 4Acetonitrile)

By formula: (Cl- • 3C2H3N) + C2H3N = (Cl- • 4C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°45.6 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°37.7 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°25.9kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°111.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°45.2J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°12. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°12.6kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Bromine anion • 3Acetonitrile) + Acetonitrile = (Bromine anion • 4Acetonitrile)

By formula: (Br- • 3C2H3N) + C2H3N = (Br- • 4C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°36.4 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°35.6 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°23.0kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°82.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°45.6J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°12. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°9.20kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Chlorine anion • 2Acetonitrile) + Acetonitrile = (Chlorine anion • 3Acetonitrile)

By formula: (Cl- • 2C2H3N) + C2H3N = (Cl- • 3C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°46.9 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°50.2 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°44.35kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°82.0J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°84.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°22. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°19.2kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Chlorine anion • Acetonitrile) + Acetonitrile = (Chlorine anion • 2Acetonitrile)

By formula: (Cl- • C2H3N) + C2H3N = (Cl- • 2C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°52.3 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°50.2 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°51.04kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°68.2J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°79.1J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°32. ± 5.0kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°27.6kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Iodide • 2Acetonitrile) + Acetonitrile = (Iodide • 3Acetonitrile)

By formula: (I- • 2C2H3N) + C2H3N = (I- • 3C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°38.5 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°40.6 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°38.9kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°83.3J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°92.5J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°13.4 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°11.3kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Bromine anion • 2Acetonitrile) + Acetonitrile = (Bromine anion • 3Acetonitrile)

By formula: (Br- • 2C2H3N) + C2H3N = (Br- • 3C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°38.5 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°43.5 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°41.84kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°69.9J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°90.8J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°18. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°15.1kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Bromine anion • Acetonitrile) + Acetonitrile = (Bromine anion • 2Acetonitrile)

By formula: (Br- • C2H3N) + C2H3N = (Br- • 2C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°49.0 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°48.1 ± 2.9kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
ΔrH°49.37kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°71.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°85.4J/mol*KHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°28. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°24.3kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • 4Acetonitrile) + Acetonitrile = (Fluorine anion • 5Acetonitrile)

By formula: (F- • 4C2H3N) + C2H3N = (F- • 5C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°48.12 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°22.2kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°124.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°31.J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°10.9 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°13.0kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • 2Acetonitrile) + Acetonitrile = (Fluorine anion • 3Acetonitrile)

By formula: (F- • 2C2H3N) + C2H3N = (F- • 3C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°63.2 ± 4.2kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°48.95kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°93.7J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°74.9J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°35. ± 10.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°26.8kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • Acetonitrile) + Acetonitrile = (Fluorine anion • 2Acetonitrile)

By formula: (F- • C2H3N) + C2H3N = (F- • 2C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°74.1 ± 6.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°53.97kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°61.9J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°45. ± 14.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°35.6kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

(Fluorine anion • 3Acetonitrile) + Acetonitrile = (Fluorine anion • 4Acetonitrile)

By formula: (F- • 3C2H3N) + C2H3N = (F- • 4C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°53.6 ± 2.1kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°43.51kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°82.0J/mol*KPHPMSYamdagni and Kebarle, 1972gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°21. ± 7.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°18.8kJ/molTDAsYamdagni and Kebarle, 1972gas phase; B

C3H9Sn+ + Acetonitrile = (C3H9Sn+ • Acetonitrile)

By formula: C3H9Sn+ + C2H3N = (C3H9Sn+ • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°157.kJ/molPHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°131.J/mol*KN/AStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
87.9525.PHPMSStone and Splinter, 1984gas phase; switching reaction((CH3)3Sn+)CH3OH, Entropy change calculated or estimated; M

(C2H4N+ • Water • 2Acetonitrile) + Water = (C2H4N+ • 2Water • 2Acetonitrile)

By formula: (C2H4N+ • H2O • 2C2H3N) + H2O = (C2H4N+ • 2H2O • 2C2H3N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°41.kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°92.J/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
12.316.PHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

C2H2N- + Acetonitrile = (C2H2N- • Acetonitrile)

By formula: C2H2N- + C2H3N = (C2H2N- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°53.6 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
ΔrH°65.69kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°95.4J/mol*KPHPMSHiraoka, Mizure, et al., 1988gas phase; M
ΔrS°56.1J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°37. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B
ΔrG°37.2kJ/molTDAsHiraoka, Mizure, et al., 1988gas phase; B

(Chlorine anion • 7Acetonitrile) + Acetonitrile = (Chlorine anion • 8Acetonitrile)

By formula: (Cl- • 7C2H3N) + C2H3N = (Cl- • 8C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°38.5kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
ΔrH°12. ± 5.0kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°130.J/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°-1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B

(C2H4N+ • Acetonitrile • 4Water) + Acetonitrile = (C2H4N+ • 2Acetonitrile • 4Water)

By formula: (C2H4N+ • C2H3N • 4H2O) + C2H3N = (C2H4N+ • 2C2H3N • 4H2O)

Quantity Value Units Method Reference Comment
ΔrH°60.2kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°92.J/mol*KN/ADeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
31.318.PHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n, Entropy change calculated or estimated; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°33.kJ/molPHPMSMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°84.J/mol*KN/AMeot-Ner (Mautner) and Sieck, 1985gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

C11H10+ + Acetonitrile = (C11H10+ • Acetonitrile)

By formula: C11H10+ + C2H3N = (C11H10+ • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°47.3kJ/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°92.J/mol*KN/AEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
19.303.PHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; Entropy change calculated or estimated; M

(Chlorine anion • 6Acetonitrile) + Acetonitrile = (Chlorine anion • 7Acetonitrile)

By formula: (Cl- • 6C2H3N) + C2H3N = (Cl- • 7C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°39.3 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°16. ± 4.6kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°128.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°0.8 ± 5.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Chlorine anion • 4Acetonitrile) + Acetonitrile = (Chlorine anion • 5Acetonitrile)

By formula: (Cl- • 4C2H3N) + C2H3N = (Cl- • 5C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°41.0 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°24.3 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°113.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.1 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Iodide • 3Acetonitrile) + Acetonitrile = (Iodide • 4Acetonitrile)

By formula: (I- • 3C2H3N) + C2H3N = (I- • 4C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°32.6 ± 0.42kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°31.0 ± 3.3kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°80.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°8.4 ± 1.7kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Iodide • 4Acetonitrile) + Acetonitrile = (Iodide • 5Acetonitrile)

By formula: (I- • 4C2H3N) + C2H3N = (I- • 5C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°29.7 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°44.4 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°79.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.9 ± 5.9kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Chlorine anion • 5Acetonitrile) + Acetonitrile = (Chlorine anion • 6Acetonitrile)

By formula: (Cl- • 5C2H3N) + C2H3N = (Cl- • 6C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°39.7 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°24. ± 4.2kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°122.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3.3 ± 3.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Bromine anion • 4Acetonitrile) + Acetonitrile = (Bromine anion • 5Acetonitrile)

By formula: (Br- • 4C2H3N) + C2H3N = (Br- • 5C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°35.6 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°24.3 ± 3.8kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°92.9J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.5 ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Bromine anion • 5Acetonitrile) + Acetonitrile = (Bromine anion • 6Acetonitrile)

By formula: (Br- • 5C2H3N) + C2H3N = (Br- • 6C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°33.5 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°23. ± 4.2kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°94.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.0 ± 3.8kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Bromine anion • 6Acetonitrile) + Acetonitrile = (Bromine anion • 7Acetonitrile)

By formula: (Br- • 6C2H3N) + C2H3N = (Br- • 7C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°32.2 ± 1.3kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°13. ± 4.6kJ/molN/AMarkovich, Perera, et al., 1996gas phase; B
Quantity Value Units Method Reference Comment
ΔrS°95.8J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3. ± 5.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

(Fluorine anion • 6Acetonitrile) + Acetonitrile = (Fluorine anion • 7Acetonitrile)

By formula: (F- • 6C2H3N) + C2H3N = (F- • 7C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°35.6kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B,M
Quantity Value Units Method Reference Comment
ΔrS°120.J/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°0.42kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Entropy estimated; B

C9H9N3O3W (cr) = 0.5Tungsten hexacarbonyl (g) + 0.5tungsten (cr) + 3Acetonitrile (g)

By formula: C9H9N3O3W (cr) = 0.5C6O6W (g) + 0.5W (cr) + 3C2H3N (g)

Quantity Value Units Method Reference Comment
ΔrH°195.kJ/molTD-HFCAdedeji, Connor, et al., 1978The value for the reaction enthalpy corresponds to the thermal decomposition experiments and leads to -415. kJ/mol for the enthalpy of formation of W(CO)3(MeCN)3(cr). The value -405.0±12.0 was recommended by the authors Adedeji, Connor, et al., 1978; MS

C7H4N2O2- + Acetonitrile = (C7H4N2O2- • Acetonitrile)

By formula: C7H4N2O2- + C2H3N = (C7H4N2O2- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°58.2 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
ΔrS°120.J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°17. ± 8.4kJ/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

C7H7NO3- + Acetonitrile = (C7H7NO3- • Acetonitrile)

By formula: C7H7NO3- + C2H3N = (C7H7NO3- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°57.7 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
ΔrS°95.0J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°28. ± 8.4kJ/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

(Sodium ion (1+) • 4Acetonitrile) + Acetonitrile = (Sodium ion (1+) • 5Acetonitrile)

By formula: (Na+ • 4C2H3N) + C2H3N = (Na+ • 5C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°53. ± 3.kJ/molCIDTValina, 2001CH3CN is fifth ligand; RCD
ΔrH°53.1kJ/molHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrS°172.J/mol*KHPMSDavidson and Kebarle, 1976gas phase; Entropy change is questionable; M

C7H4F3NO2- + Acetonitrile = (C7H4F3NO2- • Acetonitrile)

By formula: C7H4F3NO2- + C2H3N = (C7H4F3NO2- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°55.6 ± 8.4kJ/molN/AChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B,M
Quantity Value Units Method Reference Comment
ΔrS°97.9J/mol*KPHPMSChowdhury, 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°23. ± 8.4kJ/molTDAsChowdhury, Grimsrud, et al., 1987gas phase; Free energy affinity at 70°C.; B

(Oxygen anion • 2Acetonitrile) + Acetonitrile = (Oxygen anion • 3Acetonitrile)

By formula: (O2- • 2C2H3N) + C2H3N = (O2- • 3C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°49.8 ± 2.5kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°103.J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°18.8 ± 0.84kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

(Oxygen anion • 3Acetonitrile) + Acetonitrile = (Oxygen anion • 4Acetonitrile)

By formula: (O2- • 3C2H3N) + C2H3N = (O2- • 4C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°39.7 ± 2.1kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°93.7J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°11.7 ± 0.42kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

(Oxygen anion • Acetonitrile) + Acetonitrile = (Oxygen anion • 2Acetonitrile)

By formula: (O2- • C2H3N) + C2H3N = (O2- • 2C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°59.4 ± 2.9kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°92.0J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°32.2 ± 1.7kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

(Fluorine anion • 5Acetonitrile) + Acetonitrile = (Fluorine anion • 6Acetonitrile)

By formula: (F- • 5C2H3N) + C2H3N = (F- • 6C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°40.6 ± 0.84kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°116.J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.9 ± 3.8kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

Nitrogen oxide anion + Acetonitrile = (Nitrogen oxide anion • Acetonitrile)

By formula: NO2- + C2H3N = (NO2- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°56.07 ± 0.42kJ/molTDAsSieck, 1985gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°64.0J/mol*KPHPMSSieck, 1985gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°36.8 ± 0.84kJ/molTDAsSieck, 1985gas phase; B

(C2H4N+ • 2Water • Acetonitrile) + Water = (C2H4N+ • 3Water • Acetonitrile)

By formula: (C2H4N+ • 2H2O • C2H3N) + H2O = (C2H4N+ • 3H2O • C2H3N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°43.1kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
ΔrS°93.3J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M

Oxygen anion + Acetonitrile = (Oxygen anion • Acetonitrile)

By formula: O2- + C2H3N = (O2- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°68.62kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°72.8J/mol*KPHPMSYamdagni, Payzant, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°46.86kJ/molTDAsYamdagni, Payzant, et al., 1973gas phase; B

(C2H4N+ • Water • Acetonitrile) + Water = (C2H4N+ • 2Water • Acetonitrile)

By formula: (C2H4N+ • H2O • C2H3N) + H2O = (C2H4N+ • 2H2O • C2H3N)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°64.0kJ/molPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M
Quantity Value Units Method Reference Comment
ΔrS°105.J/mol*KPHPMSDeakyne, Meot-Ner (Mautner), et al., 1986gas phase; n; M

pyrrolide anion + Acetonitrile = (pyrrolide anion • Acetonitrile)

By formula: C4H4N- + C2H3N = (C4H4N- • C2H3N)

Quantity Value Units Method Reference Comment
ΔrH°66.1 ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°97.9J/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°37. ± 4.2kJ/molTDAsMeot-ner, 1988, 2gas phase; B

(C2H4N+ • Methyl Alcohol • Acetonitrile) + Methyl Alcohol = (C2H4N+ • 2Methyl Alcohol • Acetonitrile)

By formula: (C2H4N+ • CH4O • C2H3N) + CH4O = (C2H4N+ • 2CH4O • C2H3N)

Bond type: Hydrogen bonds of the type NH+-O between organics

Quantity Value Units Method Reference Comment
ΔrH°57.3kJ/molPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°101.J/mol*KPHPMSEl-Shall, Olafsdottir, et al., 1991gas phase; M

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, UV/Visible spectrum, 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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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 Japan AIST/NIMC Database- Spectrum MS-NW-4393
NIST MS number 228221

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, Reaction thermochemistry data, IR Spectrum, 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: 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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Download spectrum in JCAMP-DX format.

Source Becker, 1959
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. 13536
Instrument Bekman DK-1
Melting point - 43.6
Boiling point 81.6

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-1100.452.53Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1110.452.72Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1120.452.90Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1130.453.18Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1140.453.70Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1150.454.45Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1160.455.25Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1170.455.74Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1180.456.69Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1190.457.67Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-120.455.45Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-130.454.52Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-140.453.90Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-150.453.32Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-160.452.92Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-170.452.71Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-180.452.50Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-190.452.35Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryCP Sil 5 CB20.456.9Do and Raulin, 199225. m/0.15 mm/2. μm, H2
CapillaryPoraPLOT Q100.432.Do and Raulin, 198910. m/0.32 mm/10. μm, H2
CapillaryPoraPLOT Q160.442.Do and Raulin, 198910. m/0.32 mm/10. μm, H2
CapillaryPoraPLOT Q200.450.de Zeeuw, de Nijs, et al., 1988H2; Column length: 25. m; Column diameter: 0.53 mm
CapillaryPoraPLOT Q200.460.de Zeeuw, de Nijs, et al., 1988H2; Column length: 25. m; Column diameter: 0.53 mm
PackedSE-30100.464.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedPorapack Q200.425.Goebel, 1982N2
PackedApiezon L150.440.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedDC-200100.460.Rohrschneider, 1966Column length: 4. m
PackedApiezon L100.444.Rohrschneider, 1966Column length: 5. m
PackedApiezon L130.447.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L70.439.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M75.1045.Goebel, 1982N2, Kieselgur (60-100 mesh); Column length: 2. m
PackedCarbowax 20M100.1025.Rohrschneider, 1966Column length: 2. m

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

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Column type Active phase I Reference Comment
CapillaryFFAP1012.Ott, Fay, et al., 199730. m/0.25 mm/0.25 μm, He, 20. C @ 1. min, 4. K/min, 200. C @ 1. min

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSynachrom150.439.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedSynachrom150.446.Dufka, Malinsky, et al., 1971Helium, Synachrom (60-80 mesh); Column length: 1.5 m
PackedDC-400150.500.Anderson, 1968Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB456.Bramston-Cook, 201360. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryBP-1470.Health Safety Executive, 200050. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone447.N/AProgram: not specified
CapillarySPB-1443.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryPolydimethyl siloxanes452.Zenkevich and Chupalov, 1996Program: not specified
CapillaryMethyl Silicone467.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillarySPB-1443.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1455.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryCP Sil 8 CB490.Weller and Wolf, 198940. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.464.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1455.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1026.Shimadzu, 201230. m/0.32 mm/0.50 μm, Helium, 4. K/min; Tstart: 40. C; Tend: 260. C
CapillaryCarbowax 20M1002.de la Fuente, Martinez-Castro, et al., 200550. m/0.25 mm/0.25 μm, Helium, 40. C @ 2. min, 4. K/min, 190. C @ 30. min
CapillaryDB-Wax1026.Shimadzu Corporation, 200330. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 40. C; Tend: 260. C
CapillaryCarbowax 20M1030.Soria, Martinez-Castro, et al., 200350. m/0.25 mm/0.25 μm, He, 45. C @ 2. min, 4. K/min, 190. C @ 50. min
CapillaryDB-Wax1003.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

View large format table.

Column type Active phase I Reference Comment
CapillarySOLGel-Wax988.Johanningsmeier and McFeeters, 201130. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min)
CapillarySupelcowax-101013.Soria, Martinez-Castro, et al., 200950. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)
CapillarySupelcowax 101013.Soria, Martinez-Castro, et al., 200850. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)
CapillaryPolyethylene Glycol1002.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1011.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1045.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M1010.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

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

An and Mansson, 1983
An, X.; Mansson, M., Enthalpies of combustion and formation of acetontrile, J. Chem. Thermodyn., 1983, 15, 287-293. [all data]

Hall and Baldt, 1971
Hall, H.K., Jr.; Baldt, J.H., Thermochemistry of strained-ring bridgehead nitriles and esters, J. Am. Chem. Soc., 1971, 93, 140-145. [all data]

Hiraoka, Mizuse, et al., 1988
Hiraoka, K.; Mizuse, S.; Yamabe, S., Solvation of Halide Ions with H2O and CH3CN in the Gas Phase, J. Phys. Chem., 1988, 92, 13, 3943, https://doi.org/10.1021/j100324a051 . [all data]

Yamabe, Furumiya, et al., 1986
Yamabe, S.; Furumiya, Y.; Hiraoka, K.; Morise, K., Theoretical Van't Hoff plots of gas phase ion equilibria of Cl- ion in water, methanol and acetonitrile, Chem. Phys. Lett., 1986, 131, 261. [all data]

Sieck, 1985
Sieck, L.W., Thermochemistry of Solvation of NO2- and C6H5NO2- by Polar Molecules in the Vapor Phase. Comparison with Cl- and Variation with Ligand Structure., J. Phys. Chem., 1985, 89, 25, 5552, https://doi.org/10.1021/j100271a049 . [all data]

Yamdagni and Kebarle, 1972
Yamdagni, R.; Kebarle, P., Solvation of negative ions by protic and aprotic solvents. Gas phase solvation of halide ions by acetonitrile and water molecules, J. Am. Chem. Soc., 1972, 94, 2940. [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria, J. Am. Chem. Soc., 1984, 106, 517. [all data]

Larson and McMahon, 1984, 2
Larson, J.W.; McMahon, T.B., Gas phase negative ion chemistry of alkylchloroformates, Can. J. Chem., 1984, 62, 675. [all data]

Li, Ross, et al., 1996
Li, C.; Ross, P.; Szulejko, J.; McMahon, T.B., High-Pressure Mass Spectrometric Investigations of the Potential Energy Surfaces of Gas-Phase Sn2 Reactions., J. Am. Chem. Soc., 1996, 118, 39, 9360, https://doi.org/10.1021/ja960565o . [all data]

Markovich, Perera, et al., 1996
Markovich, G.; Perera, L.; Berkowitz, M.L.; Cheshnovsky, O., The Solvation of Cl-, Br-, and I- in Acetonitrile Cluster: Photoelectron Spectroscopy and Molecular Dynamics Simulations., J. Chem. Phys., 1996, 105, 7, 2675, https://doi.org/10.1063/1.472131 . [all data]

Caldwell, Masucci, et al., 1989
Caldwell, G.W.; Masucci, J.A.; Ikonomou, M.G., Negative Ion Chemical Ionization Mass Spectrometry - Binding of Molecules to Bromide and Iodide Anions, Org. Mass Spectrom., 1989, 24, 1, 8, https://doi.org/10.1002/oms.1210240103 . [all data]

Tanabe, Morgon, et al., 1996
Tanabe, F.K.J.; Morgon, N.H.; Riveros, J.M., Relative Bromide and Iodide Affinity of Simple Solvent Molecules Determined by FT-ICR, J. Phys. Chem., 1996, 100, 8, 2862-2866, https://doi.org/10.1021/jp952290p . [all data]

Hiraoka, Mizure, et al., 1988
Hiraoka, K.; Mizure, S.; Yamabe, S.; Nakatsuji, Y., Gas Phase Clustering Reactions of CN- and CH2CN- with MeCN, Chem. Phys. Lett., 1988, 148, 6, 497, https://doi.org/10.1016/0009-2614(88)80320-8 . [all data]

Dessent, Bailey, et al., 1995
Dessent, C.E.H.; Bailey, C.G.; Johnson, M.A., Dipole-bound excited states of the I-center dot CH3CN and I-center dot(CH3CN)2 ion-molecule complexes: Evidence for asymmetric solvation, J. Chem. Phys., 1995, 103, 6, 2006, https://doi.org/10.1063/1.469727 . [all data]

Caldwell and Kebarle, 1984
Caldwell, G.; Kebarle, P., Binding energies and structural effects in halide anion-ROH and -RCOOH complexes from gas phase equilibria measurements, J. Am. Chem. Soc., 1984, 106, 967. [all data]

Meot-ner, 1988
Meot-ner, M., Ionic Hydrogen Bond and Ion Solvation. 6. Interaction Energies of the Acetate Ion with Organic Molecules. Comparison of CH3COO- with Cl-, CN-, and SH-, J. Am. Chem. Soc., 1988, 110, 12, 3854, https://doi.org/10.1021/ja00220a022 . [all data]

Larson and McMahon, 1987
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. The energetics of interaction between cyanide ion and bronsted acids, J. Am. Chem. Soc., 1987, 109, 6230. [all data]

Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P., Hydration of CN-, NO2-, NO3-, and HO- in the gas phase, Can. J. Chem., 1971, 49, 3308. [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Graul and Squires, 1990
Graul, S.T.; Squires, R.R., Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions, J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007 . [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

Zimmerman and Brauman, 1977
Zimmerman, A.H.; Brauman, J.I., Electron photodetachment from negative ions of C2v symmetry. Electron affinities of allyl and cyanomethyl radicals, J. Am. Chem. Soc., 1977, 99, 3565. [all data]

Heni and Illenberger, 1986
Heni, M.; Illenberger, E., Electron attachment by saturated nitriles. Acrylonitrile (CH2H3CN), and benzonitrile (C6H5CN), Int. J. Mass Spectrom. Ion Phys., 1986, 73, 127. [all data]

Honma, Sunderlin, et al., 1993
Honma, K.; Sunderlin, L.S.; Armentrout, P.B., Guided-Ion Beam Studies of the Reactions of Protonated Water Clusters, H(H2O)n+ (n = 1-4), with Acetonitrile, J. Chem. Phys., 1993, 99, 3, 1623, https://doi.org/10.1063/1.465331 . [all data]

Allison, Cramer, et al., 1991
Allison, C.E.; Cramer, J.A.; Hop, C.E.C.A.; Szulejko, J.E.; McMahon, T.B., Strong Hydrogen Bonding in Gas - Phase Ions. A High - Pressure Mass Spectrometric Study of the Proton Affinity, Proton Transfer Kinetics, and Hydrogen - Bonding Capability of Iron Pentacarbonyl, J. Am. Chem. Soc., 1991, 113, 12, 4469, https://doi.org/10.1021/ja00012a014 . [all data]

Deakyne, Meot-Ner (Mautner), et al., 1986
Deakyne, C.A.; Meot-Ner (Mautner), M.; Campbell, C.L.; Hughes, M.G.; Murphy, S.P., Multicomponent Cluster Ions. 1. The Acetonitrile - Water System, J. Chem. Phys., 1986, 90, 4648. [all data]

Speller and Meot-Ner (Mautner), 1985
Speller, C.V.; Meot-Ner (Mautner), M., The Ionic Hydrogen Bond and Ion Solvation. 3. Bonds Involving Cyanides. Correlations with Proton Affinites, J. Phys. Chem., 1985, 81, 24, 5217, https://doi.org/10.1021/j100270a020 . [all data]

Meot-Ner (Mautner), 1978
Meot-Ner (Mautner), M., Solvation of the Proton by HCN and CH3CN. Condensation of HCN with Ions in the Gas Phase., J. Am. Chem. Soc., 1978, 100, 15, 4694, https://doi.org/10.1021/ja00483a012 . [all data]

Stone and Splinter, 1984
Stone, J.A.; Splinter, D.E., A high-pressure mass spectrometric study of the binding of (CH3)3Sn+ to lewis bases in the gas phase, Int. J. Mass Spectrom. Ion Processes, 1984, 59, 169. [all data]

Meot-ner, 1988, 2
Meot-ner, M., The Ionic Hydrogen Bond and Solvation. 7. Interaction Energies of Carbanions with Solvent Molecules, J. Am. Chem. Soc., 1988, 110, 12, 3858, https://doi.org/10.1021/ja00220a022 . [all data]

Meot-Ner (Mautner) and Sieck, 1985
Meot-Ner (Mautner), M.; Sieck, L.W., The Ionic Hydrogen Bond and Ion Solvation. 4. SH+ O and NH+ S Bonds. Correlations with Proton Affinity. Mutual Effects of Weak and Strong Ligands in Mixed Clusters, J. Phys. Chem., 1985, 89, 24, 5222, https://doi.org/10.1021/j100270a021 . [all data]

El-Shall and Meot-Ner (Mautner), 1987
El-Shall, M.S.; Meot-Ner (Mautner), M., Ionic Charge Transfer Complexes. 3. Delocalised pi Systems as Electron Acceptors and Donors, J. Phys. Chem., 1987, 91, 5, 1088, https://doi.org/10.1021/j100289a017 . [all data]

Adedeji, Connor, et al., 1978
Adedeji, F.A.; Connor, J.A.; Demain, C.P.; Martinho Simões, J.A.; Skinner, H.A.; Zafarani- Moattar, M.T., J. Organometal. Chem., 1978, 149, 333. [all data]

Chowdhury, Grimsrud, et al., 1987
Chowdhury, S.; Grimsrud, E.P.; Kebarle, P., Bonding of Charged Delocalized Anions to Protic and Dipolar Aprotic Solvent Molecules, J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021 . [all data]

Chowdhury, 1987
Chowdhury, S. Grimsrud, Bonding of Charge Delocalized Anions to Protic and Dipolar Aprotic Solvents, J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021 . [all data]

Valina, 2001
Valina, A.B., Collision-Induced Dissociation and Theoretical Studies of Na+-Acetonitrile Complexes, J. Phys. Chem. A, 2001, 105, 49, 11057, https://doi.org/10.1021/jp0128123 . [all data]

Davidson and Kebarle, 1976
Davidson, W.R.; Kebarle, P., Ionic Solvation by Aprotic Solvents. Gas Phase Solvation of the Alkali Ions by Acetonitrile, J. Am. Chem. Soc., 1976, 98, 20, 6125, https://doi.org/10.1021/ja00436a010 . [all data]

Yamdagni, Payzant, et al., 1973
Yamdagni, R.; Payzant, J.D.; Kebarle, P., Solvation of Cl- and O2- with H2O, CH3OH, and CH3CN in the gas phase, Can. J. Chem., 1973, 51, 2507. [all data]

El-Shall, Olafsdottir, et al., 1991
El-Shall, M.S.; Olafsdottir, S.; Meot-ner (Mautner), M.; Sieck, L.W., Energy effects on cluster ion distributions: Beam expansion and thermochemical studies on mixed clusters of methanol and acetonitrile, Chem. Phys. Lett., 1991, 185, 3-4, 193, https://doi.org/10.1016/S0009-2614(91)85046-Y . [all data]

Becker, 1959
Becker, R.S., J. Mol. Spectroscopy, 1959, 3, 1. [all data]

Görgényi and Héberger, 2003
Görgényi, M.; Héberger, K., Minimum in the temperature dependence of the Kováts retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 2003, 985, 1-2, 11-19, https://doi.org/10.1016/S0021-9673(02)01842-3 . [all data]

Do and Raulin, 1992
Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 1992, 591, 1-2, 297-301, https://doi.org/10.1016/0021-9673(92)80247-R . [all data]

Do and Raulin, 1989
Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 1989, 481, 45-54, https://doi.org/10.1016/S0021-9673(01)96751-2 . [all data]

de Zeeuw, de Nijs, et al., 1988
de Zeeuw, J.; de Nijs, R.C.M.; Buyten, J.C.; Peene, J.A.; Mohne, M., PoraPLOT Q: A porous layer open tubular column coated with styrene-divinylbenzene copolymer, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1988, 11, 2, 162-167, https://doi.org/10.1002/jhrc.1240110204 . [all data]

Winskowski, 1983
Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [all data]

Goebel, 1982
Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5 . [all data]

Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125 . [all data]

Rohrschneider, 1966
Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflüssigkeiten, J. Chromatogr., 1966, 22, 6-22, https://doi.org/10.1016/S0021-9673(01)97064-5 . [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Ott, Fay, et al., 1997
Ott, A.; Fay, L.B.; Chaintreau, A., Determination and origin of the aroma impact compounds of yogurt flavor, J. Agric. Food Chem., 1997, 45, 3, 850-858, https://doi.org/10.1021/jf960508e . [all data]

Dufka, Malinsky, et al., 1971
Dufka, O.; Malinsky, J.; Vladyka, J., Sorpcni materialy pro plynovou chromatographii - III, Chemicky promysl., 1971, 21/46, 9, 459-463. [all data]

Anderson, 1968
Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 1968, 40, 527, 549-557. [all data]

Bramston-Cook, 2013
Bramston-Cook, R., Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]

Health Safety Executive, 2000
Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Zenkevich, Korolenko, et al., 1995
Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 1995, 50, 10, 937-944. [all data]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Weller and Wolf, 1989
Weller, J.-P.; Wolf, M., Massenspektroskopie und Headspace-GC, Beitr. Gerichtl. Med., 1989, 47, 525-532. [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]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

Shimadzu, 2012
Shimadzu, Pharmaceutical Related, Analysis of pharmaceutical residual solvent (observation of separation) (1) - GC, 2012, retrieved from www.shimadzu.ru/applications/Applicationspdf/GC/Pharma/Pharmaceutical residual solvents GC.pdf. [all data]

de la Fuente, Martinez-Castro, et al., 2005
de la Fuente, E.; Martinez-Castro, I.; Sanz, J., Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry, J. Sep. Sci., 2005, 28, 9-10, 1093-1100, https://doi.org/10.1002/jssc.200500018 . [all data]

Shimadzu Corporation, 2003
Shimadzu Corporation, Analysis of pharmaceutical residual solvent (observation of separation), 2003, retrieved from http://www.shimadzu.com.br/analitica/aplicacoes/book/pharm69.pdf. [all data]

Soria, Martinez-Castro, et al., 2003
Soria, A.C.; Martinez-Castro, I.; Sanz, J., Analysis of volatile composition of honey by solid phase microextraction and gas chromatographymass spectrometry, J. Sep. Sci., 2003, 26, 9-10, 793-801, https://doi.org/10.1002/jssc.200301368 . [all data]

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]

Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F., Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS), J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x . [all data]

Soria, Martinez-Castro, et al., 2009
Soria, A.C.; Martinez-Castro, I.; Sanz, J., Study of the precision in the purge-and-trap-gas-chromatography-mass-spectrometry analysis of volatile compounds in honey, J. Chromatogr. A., 2009, 1216, 15, 3300-3304, https://doi.org/10.1016/j.chroma.2009.01.065 . [all data]

Soria, Martinez-Castro, et al., 2008
Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 2008, 41, 8, 838-848, https://doi.org/10.1016/j.foodres.2008.07.010 . [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References