Benzene, nitro-
- Formula: C6H5NO2
- Molecular weight: 123.1094
- IUPAC Standard InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N
- CAS Registry Number: 98-95-3
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Isotopologues:
- Other names: Essence of Mirbane; Essence of Myrbane; Mirbane oil; Nitrobenzene; Nitrobenzol; Oil of Mirbane; Oil of Myrbane; Nitrobenzeen; Nitrobenzen; NCI-C60082; Rcra waste number U169; UN 1662; NSC 9573
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 68.53 ± 0.67 | kJ/mol | Ccb | Lebedeva, Katin, et al., 1971 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 65.77 ± 0.42 kJ/mol |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Ion clustering 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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
By formula: Cl- + C6H5NO2 = (Cl- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 68.2 ± 4.2 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B,M |
ΔrH° | 69.0 | kJ/mol | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
ΔrS° | 81.2 | J/mol*K | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 43.9 ± 6.7 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
ΔrG° | 29.7 | kJ/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
43.9 | 300. | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
32. | 300. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
C6H4NO2- + =
By formula: C6H4NO2- + H+ = C6H5NO2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1577. ± 13. | kJ/mol | G+TS | Cheng and Grabowski, 1989 | gas phase; between EtOH, iPrOH; B |
ΔrH° | 1482. ± 13. | kJ/mol | G+TS | Meot-ner and Kafafi, 1988 | gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1545. ± 13. | kJ/mol | IMRB | Cheng and Grabowski, 1989 | gas phase; between EtOH, iPrOH; B |
ΔrG° | 1450. ± 13. | kJ/mol | IMRB | Meot-ner and Kafafi, 1988 | gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B |
By formula: Br- + C6H5NO2 = (Br- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 62.8 ± 7.5 | kJ/mol | TDAs | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84.5 | J/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 27. ± 4.2 | kJ/mol | TDAs | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
27. | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
By formula: C6H7N+ + C6H5NO2 = (C6H7N+ • C6H5NO2)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 74.1 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 88.7 | J/mol*K | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
44.8 | 324. | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
By formula: NO2- + C6H5NO2 = (NO2- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.4 ± 8.4 | kJ/mol | TDAs | Grimsrud, Chowdhury, et al., 1986 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 73.2 | J/mol*K | PHPMS | Grimsrud, Chowdhury, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 37. ± 8.4 | kJ/mol | TDAs | Grimsrud, Chowdhury, et al., 1986 | gas phase; B |
By formula: C11H10+ + C6H5NO2 = (C11H10+ • C6H5NO2)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 54.8 | kJ/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
By formula: NO- + C6H5NO2 = (NO- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 164. | kJ/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
By formula: F6S- + C6H5NO2 = (F6S- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 62.3 ± 4.2 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 28. ± 6.7 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
By formula: F6S- + C6H5NO2 = (F6S- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 62.3 | kJ/mol | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 115. | J/mol*K | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
By formula: C7F14- + C6H5NO2 = (C7F14- • C6H5NO2)
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
28. | 300. | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
+
= C13H5F14NO2-
By formula: C7F14- + C6H5NO2 = C13H5F14NO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 28. ± 4.2 | kJ/mol | IMRE | Chowdhury and Kebarle, 1986 | gas phase; B |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Ion clustering 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 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
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
LL - Sharon G. Lias and Joel F. Liebman
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.94 ± 0.08 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 800.3 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 769.5 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
1.000 ± 0.010 | LPES | Desfrancois, Periquet, et al., 1999 | B |
1.01 ± 0.10 | TDEq | Chowdhury, Heinis, et al., 1986 | ΔGea(423 K) = -22.8 kcal/mol; ΔSea = -1.0 eu.; B |
1.00 ± 0.060 | TDAs | Chen, Wiley, et al., 1994 | B |
1.00 ± 0.020 | ECD | Chen, Chen, et al., 1992 | B |
1.019 ± 0.048 | IMRE | Fukuda and McIver, 1985 | ΔGea(355 K) = -23.1 kcal/mol; ΔSea =-1.0, est. from data in Chowdhury, Heinis, et al., 1986; B |
<1.180 ± 0.050 | PD | Mock and Grimsrud, 1989 | B |
<1.09997 | IMRB | Henglein and Muccini, 1959 | EA: < SO2; B |
>0.70 ± 0.20 | Endo | Lifshitz, Tiernan, et al., 1973 | B |
>0.39999 | ES | Compton, Christophorou, et al., 1966 | B |
Ionization energy determinations
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H3+ | 12.63 ± 0.15 | C2H2+CO+NO | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
C4H3+ | 15.66 ± 0.15 | C2H2+NO2 | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
C4H3+ | 11.40 ± 0.05 | NO+C2H2O | PIPECO | Panczel and Baer, 1984 | T = 298K; LBLHLM |
C4H3+ | 11.54 ± 0.05 | NO+C2H2O | PIPECO | Panczel and Baer, 1984 | T = 0K; LBLHLM |
C4H3+ | 16.31 ± 0.08 | ? | EI | Allam, Migahed, et al., 1982 | LBLHLM |
C5H5+ | 11.08 ± 0.16 | CO+NO | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
C5H5+ | 11.30 ± 0.05 | CO+NO | PIPECO | Panczel and Baer, 1984 | T = 298K; LBLHLM |
C5H5+ | 11.44 ± 0.05 | CO+NO | PIPECO | Panczel and Baer, 1984 | T = 0K; LBLHLM |
C6H5+ | 11.51 ± 0.35 | NO2 | CAD | Katritzky, Watson, et al., 1990 | LL |
C6H5+ | 11.08 ± 0.16 | NO2 | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
C6H5+ | 11.14 ± 0.05 | NO2 | PIPECO | Panczel and Baer, 1984 | T = 298K; LBLHLM |
C6H5+ | 11.28 ± 0.05 | NO2 | PIPECO | Panczel and Baer, 1984 | T = 0K; LBLHLM |
C6H5+ | 12.14 ± 0.08 | NO2 | EI | Allam, Migahed, et al., 1982 | LBLHLM |
C6H5+ | 9.46 ± 0.05 | NO2 | PI | Matyuk, Potapov, et al., 1979 | LLK |
C6H5+ | 11.9 ± 0.1 | NO2 | EI | Brown, 1970 | RDSH |
C6H5+ | 12.16 | ? | EI | Howe and Williams, 1969 | RDSH |
C6H5O+ | 10.68 ± 0.35 | NO | CAD | Katritzky, Watson, et al., 1990 | LL |
C6H5O+ | 10.89 ± 0.04 | NO | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
C6H5O+ | 10.98 ± 0.05 | NO | PIPECO | Panczel and Baer, 1984 | T = 298K; LBLHLM |
C6H5O+ | 11.12 ± 0.05 | NO | PIPECO | Panczel and Baer, 1984 | T = 0K; LBLHLM |
C6H5O+ | 10.95 ± 0.05 | NO | PI | Matyuk, Potapov, et al., 1979 | LLK |
C6H5O+ | 10.4 ± 0.1 | NO | EI | Brown, 1970 | RDSH |
NO+ | 10.89 ± 0.04 | C6H5O | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
NO+ | 11.18 ± 0.05 | C6H5O | PIPECO | Panczel and Baer, 1984 | T = 0K; LBLHLM |
NO+ | 11.04 ± 0.05 | C6H5O | PIPECO | Panczel and Baer, 1984 | T = 298K; LBLHLM |
De-protonation reactions
C6H4NO2- + =
By formula: C6H4NO2- + H+ = C6H5NO2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1577. ± 13. | kJ/mol | G+TS | Cheng and Grabowski, 1989 | gas phase; between EtOH, iPrOH; B |
ΔrH° | 1482. ± 13. | kJ/mol | G+TS | Meot-ner and Kafafi, 1988 | gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1545. ± 13. | kJ/mol | IMRB | Cheng and Grabowski, 1989 | gas phase; between EtOH, iPrOH; B |
ΔrG° | 1450. ± 13. | kJ/mol | IMRB | Meot-ner and Kafafi, 1988 | gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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
By formula: Br- + C6H5NO2 = (Br- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 62.8 ± 7.5 | kJ/mol | TDAs | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84.5 | J/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 27. ± 4.2 | kJ/mol | TDAs | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
27. | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
By formula: C6H7N+ + C6H5NO2 = (C6H7N+ • C6H5NO2)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 74.1 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 88.7 | J/mol*K | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
44.8 | 324. | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
By formula: C7F14- + C6H5NO2 = (C7F14- • C6H5NO2)
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
28. | 300. | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
+
= C13H5F14NO2-
By formula: C7F14- + C6H5NO2 = C13H5F14NO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 28. ± 4.2 | kJ/mol | IMRE | Chowdhury and Kebarle, 1986 | gas phase; B |
By formula: C11H10+ + C6H5NO2 = (C11H10+ • C6H5NO2)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 54.8 | kJ/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
By formula: Cl- + C6H5NO2 = (Cl- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 68.2 ± 4.2 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B,M |
ΔrH° | 69.0 | kJ/mol | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
ΔrS° | 81.2 | J/mol*K | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 43.9 ± 6.7 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
ΔrG° | 29.7 | kJ/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
43.9 | 300. | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
32. | 300. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
By formula: F6S- + C6H5NO2 = (F6S- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 62.3 ± 4.2 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 28. ± 6.7 | kJ/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
By formula: F6S- + C6H5NO2 = (F6S- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 62.3 | kJ/mol | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 115. | J/mol*K | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
By formula: NO- + C6H5NO2 = (NO- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 164. | kJ/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
By formula: NO2- + C6H5NO2 = (NO2- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 59.4 ± 8.4 | kJ/mol | TDAs | Grimsrud, Chowdhury, et al., 1986 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 73.2 | J/mol*K | PHPMS | Grimsrud, Chowdhury, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 37. ± 8.4 | kJ/mol | TDAs | Grimsrud, Chowdhury, et al., 1986 | gas phase; B |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, 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
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | C78, Branched paraffin | 130. | 1049.4 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
Packed | OV-101 | 100. | 1058.3 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 110. | 1066.7 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 80. | 1049.2 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 90. | 1057.4 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 120. | 1068.5 | Hassani and Meklati, 1992 | N2, Chromosorb G HP; Column length: 5. m |
Packed | C78, Branched paraffin | 130. | 1048.2 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
Packed | Apolane | 130. | 1054. | Dutoit, 1991 | Column length: 3.7 m |
Packed | SE-30 | 180. | 1103. | Oszczapowicz, Osek, et al., 1985 | N2, Chromosorb A AW; Column length: 3. m |
Packed | SE-30 | 180. | 1103. | Oszczapowicz, Osek, et al., 1984 | N2, Chromosorb W AW; Column length: 3. m |
Packed | SE-30 | 150. | 1085. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
Packed | Squalane | 100. | 1075. | Evans and Newton, 1976 | N2, Chromosorb G; Column length: 2. m |
Packed | Squalane | 100. | 1075. | Evans and Newton, 1976 | N2, Chromosorb G; Column length: 2. m |
Packed | Squalane | 100. | 1076. | Evans and Newton, 1976 | N2, Chromosorb G; Column length: 2. m |
Packed | SE-30 | 204. | 1114. | Mitchell and Vernon, 1972 | |
Packed | Apiezon L | 100. | 1071. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
Packed | Apiezon L | 130. | 1088. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1100.00 | Hobbs and Conde, 1992 | 30. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 40. C; Tend: 300. C |
Capillary | DB-5 | 1100.00 | Hobbs and Conde, 1992 | 30. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 40. C; Tend: 300. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5MS | 1088.8 | Andriamaharavo, 2014 | 30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min) |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | SE-30 | 90. | 1076. | Zenkevich and Ivleva, 2011 | Nitrogen, Inerton N (80-100 mesh); Column length: 1.5 m |
Packed | SE-30 | 90. | 1081. | Zenkevich and Ivleva, 2011 | Nitrogen, Inerton N (80-100 mesh); Column length: 1.5 m |
Capillary | Polydimethyl siloxane | 105. | 1059. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 75. | 1046. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Polydimethyl siloxane | 90. | 1052. | Tello, Lebron-Aguilar, et al., 2009 | |
Capillary | Methyl Silicone | 100. | 1056. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 120. | 1066. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 140. | 1076. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 | |
Capillary | Methyl Silicone | 80. | 1047. | Lebrón-Aguilar, Quintanilla-López, et al., 2007 |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 1059. | Zenkevich and Tsibulskaya, 1989 | Helium, 75. C @ 0. min, 6. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm |
Capillary | OV-101 | 1062. | Zenkevich and Tsibulskaya, 1989 | Helium, 75. C @ 0. min, 6. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm |
Capillary | SE-54 | 1084. | Harland, Cumming, et al., 1986 | He, 50. C @ 2. min, 8. K/min, 250. C @ 12. min; Column length: 25. m; Column diameter: 0.32 mm |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | SE-30 | 1062. | Zenkevich and Ivleva, 2011 | Nitrogen, Inerton N (80-100 mesh); Column length: 1.5 m; Program: not specified |
Capillary | OV-101 | 1068. | Ebrahimi and Hadjmohammadi, 2006 | Program: not specified |
Capillary | Methyl Silicone | 1062. | Zenkevich and Tsibulskaya, 1997 | Program: not specified |
Capillary | SPB-1 | 1046. | Vezzani, Moretti, et al., 1994 | Column length: 30. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-101 | 1057. | Zenkevich and Malamakhov, 1987 | He; Column length: 50. m; Column diameter: 0.24 mm; Program: not specified |
Capillary | OV-1 | 1046. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1046. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Superox 0.6; Carbowax 20M | 1683. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1683. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5MS | 180.05 | Chen, Keeran, et al., 2002 | 30. m/0.25 mm/0.5 μm, 40. C @ 1. min, 10. K/min; Tend: 310. C |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lebedeva, Katin, et al., 1971
Lebedeva, N.D.; Katin, Y.A.; Akhmedova, G.Y.,
Standard enthalpy of formation of nitrobenzene,
Russ. J. Phys. Chem. (Engl. Transl.), 1971, 45, 1192-1193. [all data]
Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P.,
Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]
Chowdhury and Kebarle, 1986
Chowdhury, S.; Kebarle, P.,
Role of Binding Energies in A-.B and A.B- Complexes in the Kinetics of Gas Phase Electron Transfer Reactions:A- + B = A + B- Involving Perfluoro Compounds: SF6, C6F11CF3,
J. Chem. Phys., 1986, 85, 9, 4989, https://doi.org/10.1063/1.451687
. [all data]
Paul and Kebarle, 1991
Paul, G.J.C.; Kebarle, P.,
Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-,
J. Am. Chem. Soc., 1991, 113, 4, 1148, https://doi.org/10.1021/ja00004a014
. [all data]
French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P.,
Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-,
Can. J. Chem., 1982, 60, 1907. [all data]
Cheng and Grabowski, 1989
Cheng, X.; Grabowski, J.J.,
Gas-phase Acidity of Nitrobenzene from Flowing Afterglow Bracketing Studies,
Rapid Commun. Mass Spectrom., 1989, 3, 2, 34-36, https://doi.org/10.1002/rcm.1290030207
. [all data]
Meot-ner and Kafafi, 1988
Meot-ner, M.; Kafafi, S.A.,
Carbon Acidities of Aromatic Compounds,
J. Am. Chem. Soc., 1988, 110, 19, 6297, https://doi.org/10.1021/ja00227a003
. [all data]
Meot-Ner (Mautner) and El-Shall, 1986
Meot-Ner (Mautner), M.; El-Shall, M.S.,
Ionic Charge Transfer Complexes. 1. Cationic Complexes with Delocalized and Partially Localized pi Systems,
J. Am. Chem. Soc., 1986, 108, 15, 4386, https://doi.org/10.1021/ja00275a026
. [all data]
Grimsrud, Chowdhury, et al., 1986
Grimsrud, E.P.; Chowdhury, S.; Kebarle, P.,
Gas Phase Reactions of NO2- with Nitrobenzenes and Quinones. Electron Transfer, Clusters, and Formation of Phenoxide and Quinoxide Negative Ions. Use of NO2 as a NICI Reagent Gas.,
Int. J. Mass Spectrom. Ion Proc., 1986, 68, 1-2, 57, https://doi.org/10.1016/0168-1176(86)87068-9
. [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]
Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S.,
Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes,
J. Am. Chem. Soc., 1981, 103, 2791. [all data]
Farid and McMahon, 1978
Farid, R.; McMahon, T.B.,
Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy,
Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0
. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Desfrancois, Periquet, et al., 1999
Desfrancois, C.; Periquet, V.; Lyapustina, S.A.; Lippa, T.P.; Robinson, D.W.; Bowen, K.H.; Nonaka, H.; Compton,
Electron Binding to Valence and Multipole states of Molecules: Nitrobenzene, para- and meta-dinitrobenzenes,
J. Chem. Phys., 1999, 111, 10, 4569, https://doi.org/10.1063/1.479218
. [all data]
Chowdhury, Heinis, et al., 1986
Chowdhury, S.; Heinis, T.; Grimsrud, E.P.; Kebarle, P.,
Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A- + B = A + B-,
J. Phys. Chem., 1986, 90, 12, 2747, https://doi.org/10.1021/j100403a037
. [all data]
Chen, Wiley, et al., 1994
Chen, E.C.M.; Wiley, J.R.; Batten, C.F.; Wentworth, W.E.,
Determination of the Electron Affinities of Molecules Using Negative Ion Mass Spectrometry,
J. Phys. Chem., 1994, 98, 1, 88, https://doi.org/10.1021/j100052a016
. [all data]
Chen, Chen, et al., 1992
Chen, E.C.M.; Chen, E.S.; Milligan, M.S.; Wentworth, W.E.; Wiley, J.R.,
Experimental Determination of the Electron Affinities of Nitrobenzene, Nitrotoluenes, Pentafluoronitrobenzene, and Isotopic Nitrobenzenes an,
J. Phys. Chem., 1992, 96, 5, 2385, https://doi.org/10.1021/j100184a069
. [all data]
Fukuda and McIver, 1985
Fukuda, E.K.; McIver, R.T., Jr.,
Relative electron affinities of substituted benzophenones, nitrobenzenes, and quinones. [Anchored to EA(SO2) from 74CEL/BEN],
J. Am. Chem. Soc., 1985, 107, 2291. [all data]
Mock and Grimsrud, 1989
Mock, R.S.; Grimsrud, E.P.,
Gas-Phase Electron Photodetachment Spectroscopy of the Molecular Anions of Nitroaromatic Hydrocarbons at Atmospheric Pressure,
J. Am. Chem. Soc., 1989, 111, 8, 2861, https://doi.org/10.1021/ja00190a020
. [all data]
Henglein and Muccini, 1959
Henglein, A.; Muccini, G.A.,
Negative Ion-Molecule Reactions,
J. Chem. Phys., 1959, 31, 5, 1426, https://doi.org/10.1063/1.1730618
. [all data]
Lifshitz, Tiernan, et al., 1973
Lifshitz, C.; Tiernan, T.O.; Hughes, B.M.,
Electron affinities from endothermic negative-ion charge transfer reactions. IV. SF6, selected fluorocarbons, and other polyatomic molecules,
J. Chem. Phys., 1973, 59, 3182. [all data]
Compton, Christophorou, et al., 1966
Compton, R.N.; Christophorou, L.G.; Hurst, G.S.; Reinhardt, P.W.,
Nondissociative Electron Capture in Complex Molecules and Negative Ion Lifetimes,
J. Chem. Phys., 1966, 45, 12, 4634, https://doi.org/10.1063/1.1727547
. [all data]
Klasinc, Kovac, et al., 1983
Klasinc, L.; Kovac, B.; Gusten, H.,
Photoelectron spectra of acenes. Electronic structure and substituent effects,
Pure Appl. Chem., 1983, 55, 289. [all data]
Katsumata, Shiromaru, et al., 1982
Katsumata, S.; Shiromaru, H.; Mitani, K.; Iwata, S.; Kimura, K.,
Photoelectron angular distribution and assignments of photoelectron spectra of nitrogen dioxide, nitromethane and nitrobenzene,
Chem. Phys., 1982, 69, 423. [all data]
Allam, Migahed, et al., 1982
Allam, S.H.; Migahed, M.D.; El-Khodary, A.,
Electron impact ionization and dissociation of deuterated and non-deuterated methanol, methyl cyanide, nitromethane and nitrobenzene,
Egypt. J. Phys., 1982, 13, 167. [all data]
Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S.,
Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules
in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]
Allam, Migahed, et al., 1981
Allam, S.H.; Migahed, M.D.; El Khodary, A.,
Electron impact study of nitrobenzene and nitromethane,
Int. J. Mass Spectrom. Ion Phys., 1981, 39, 117. [all data]
Matyuk, Potapov, et al., 1979
Matyuk, V.M.; Potapov, V.K.; Prokhoda, A.L.,
Photoexcitation and photoionisation of nitro- derivatives of benzene and toluene,
Russ. J. Phys. Chem., 1979, 53, 538. [all data]
Behan, Johnstone, et al., 1976
Behan, J.M.; Johnstone, R.A.W.; Bentley, T.W.,
An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes,
Org. Mass Spectrom., 1976, 11, 207. [all data]
McLafferty, Bente, et al., 1973
McLafferty, F.W.; Bente, P.F., III; Kornfeld, R.; Tsai, S.-C.; Howe, I.,
Collisional activation spectra of organic ions,
J. Am. Chem. Soc., 1973, 95, 2120. [all data]
Khalil, Meeks, et al., 1973
Khalil, O.S.; Meeks, J.L.; McGlynn, S.P.,
Electronic spectroscopy of highly polar aromatics. VII. Photoelectron spectra of nitroanilines,
J. Am. Chem. Soc., 1973, 95, 5876. [all data]
Rabalais, 1972
Rabalais, J.W.,
Photoelectron spectroscopic investigation of the electronic structure of nitromethane and nitrobenzene,
J. Chem. Phys., 1972, 57, 960. [all data]
Kotov and Potapov, 1972
Kotov, B.V.; Potapov, V.K.,
Ionization potentials of strong organic electron acceptors,
Khim. Vys. Energ., 1972, 6, 375. [all data]
Johnstone and Mellon, 1972
Johnstone, R.A.W.; Mellon, F.A.,
Electron-impact ionization and appearance potentials,
J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1209. [all data]
Johnstone, Mellon, et al., 1971
Johnstone, R.A.W.; Mellon, F.A.; Ward, S.D.,
On-line computer methods used in conjunction with the measurement of ionization appearance potentials,
Adv. Mass Spectrom., 1971, 5, 334. [all data]
Johnstone, Mellon, et al., 1970
Johnstone, R.A.W.; Mellon, F.A.; Ward, S.D.,
Online acquisition of ionization efficiency data,
Intern. J. Mass Spectrom. Ion Phys., 1970, 5, 241. [all data]
Buchs, 1970
Buchs, A.,
Etude par spectrometrie de masse de l'ionisation de benzonitriles, de phenylacetonitriles et de N,N-dimethylanilines substitues,
Helv. Chim. Acta, 1970, 53, 2026. [all data]
Brown, 1970
Brown, P.,
Kinetic studies in mass spectrometry. IX. Competing [M-NO2] and [M-NO] reactions in substituted nitrobenzenes. Approximate activation energies from ionization and appearance potentials,
Org. Mass Spectrom., 1970, 4, 533. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Palmer, Moyes, et al., 1979
Palmer, M.H.; Moyes, W.; Spiers, M.; Ridyard, J.N.A.,
The electronic structure of substituted benzenes; ab initio calculations and photoelectron spectra for nitrobenzene, the nitrotoluenes, dinitrobenzenes and fluoronitrobenzenes,
J. Mol. Struct., 1979, 55, 243. [all data]
Kobayashi, 1978
Kobayashi, T.,
A simple general tendency in photoelectron angular distributions of some monosubstituted benzenes,
Phys. Lett., 1978, 69, 105. [all data]
Rao, 1975
Rao, C.N.R.,
Lone-pair ionization bands of chromophores in the photoelectron spectra of organic molecules,
Indian J. Chem., 1975, 13, 950. [all data]
Kobayashi and Nagakura, 1974
Kobayashi, T.; Nagakura, S.,
Photoelectron spectra of substituted benzenes,
Bull. Chem. Soc. Jpn., 1974, 47, 2563. [all data]
Gol'denfel'd, Korostyshevskii, et al., 1973
Gol'denfel'd, I.V.; Korostyshevskii, I.Z.; Mischanchuk, B.G.; Pokrovskii, V.A.,
Determination of ionization potentials of atoms and molecules using a field mass spectrometer equipped with an energy analyzer,
Dokl. Akad. Nauk SSSR, 1973, 213, 626. [all data]
Kobayashi and Nagakura, 1972
Kobayashi, T.; Nagakura, S.,
Photoelectron spectra of nitro-compounds,
Chem. Lett., 1972, 903. [all data]
Baker, May, et al., 1968
Baker, A.D.; May, D.P.; Turner, D.W.,
Molecular photoelectron spectroscopy. Part VII. The vertical ionisation potentials of benzene and some of its monosubstituted and 1,4-disubstituted derivatives,
J. Chem. Soc. B, 1968, 22. [all data]
Nishimura, Das, et al., 1986
Nishimura, T.; Das, P.R.; Meisels, G.G.,
On the dissociation dynamics of energy-selected nitrobenzene ion,
J. Chem. Phys., 1986, 84, 6190. [all data]
Panczel and Baer, 1984
Panczel, M.; Baer, T.,
A photoelectron photoion coincidence (PEPICO) study of fragmentation rates and linetic energy release distributions in nitrobenzene,
Int. J. Mass Spectrom. Ion Processes, 1984, 58, 43. [all data]
Katritzky, Watson, et al., 1990
Katritzky, A.R.; Watson, C.H.; Dega-Szafran, Z.; Eyler, J.R.,
Collisionally activated dissociation of N-alkylpyridinium cations to pyridine and alkyl cations in the gas phase,
J. Am. Chem. Soc., 1990, 112, 2471. [all data]
Howe and Williams, 1969
Howe, I.; Williams, D.H.,
Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes,
J. Am. Chem. Soc., 1969, 91, 7137. [all data]
Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E.,
Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups,
J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0
. [all data]
Righezza, Hassani, et al., 1996
Righezza, M.; Hassani, A.; Meklati, B.Y.; Chrétien, J.R.,
Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography,
J. Chromatogr. A, 1996, 723, 1, 77-91, https://doi.org/10.1016/0021-9673(95)00816-0
. [all data]
Hassani and Meklati, 1992
Hassani, A.; Meklati, B.Y.,
Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases,
Chromatographia, 1992, 33, 5/6, 267-271, https://doi.org/10.1007/BF02276193
. [all data]
Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz.,
Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups,
J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S
. [all data]
Dutoit, 1991
Dutoit, J.,
Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases,
J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X
. [all data]
Oszczapowicz, Osek, et al., 1985
Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M.,
Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column,
J. Chromatogr., 1985, 330, 79-85, https://doi.org/10.1016/S0021-9673(01)81964-6
. [all data]
Oszczapowicz, Osek, et al., 1984
Oszczapowicz, J.; Osek, J.; Dolecka, E.,
Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column,
J. Chromatogr., 1984, 315, 95-100, https://doi.org/10.1016/S0021-9673(01)90727-7
. [all data]
Tiess, 1984
Tiess, D.,
Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30,
Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]
Evans and Newton, 1976
Evans, M.B.; Newton, R.,
Inverse gas chromatography in the study of polymer degradation. Part I. Oxidation of squalene as a model for the oxidative degradation of natural rubber,
Chromatographia, 1976, 9, 11, 561-566, https://doi.org/10.1007/BF02275963
. [all data]
Mitchell and Vernon, 1972
Mitchell, P.T.; Vernon, F.,
Gas-Liquid Chromatography of Nitrophenols and Methyl Derivatives,
J. Chromatogr., 1972, 65, 3, 487-491, https://doi.org/10.1016/S0021-9673(00)84994-8
. [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]
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]
Hobbs and Conde, 1992
Hobbs, J.R.; Conde, E.P.,
Gas chromatographic retention indices of explosives and nitro-compounds
in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s)., Kluwer Academic Publishers, Netherlands, 1992, 153-164. [all data]
Andriamaharavo, 2014
Andriamaharavo, N.R.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [all data]
Zenkevich and Ivleva, 2011
Zenkevich, I.G.; Ivleva, E.S.,
Gas-chromatographic retention indices in dependence on the ratio of analytes to reference compounds,
Rus. J. Anal. Chem., 2011, 66, 1, 44-52, https://doi.org/10.1134/S1061934811010175
. [all data]
Tello, Lebron-Aguilar, et al., 2009
Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M.,
Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases,
J. Chromatogr. A, 2009, 1216, 10, 1630-1639, https://doi.org/10.1016/j.chroma.2008.10.025
. [all data]
Lebrón-Aguilar, Quintanilla-López, et al., 2007
Lebrón-Aguilar, R.; Quintanilla-López, J.E.; Tello, A.M.; Santiuste, J.M.,
Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases,
J. Chromatogr. A, 2007, 1160, 1-2, 276-288, https://doi.org/10.1016/j.chroma.2007.05.025
. [all data]
Zenkevich and Tsibulskaya, 1989
Zenkevich, I.G.; Tsibulskaya, I.A.,
Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices,
Zh. Anal. Khim. (Rus.), 1989, 44, 1, 90-96. [all data]
Harland, Cumming, et al., 1986
Harland, B.J.; Cumming, R.I.; Gillings, E.,
The Kovats indexes of some organic micropollutants on an SE54 capillary column,
EUR, I Org. Micropollut. Aquat. Environ., 1986, EUR 10388, 123-127. [all data]
Ebrahimi and Hadjmohammadi, 2006
Ebrahimi, P.; Hadjmohammadi, M.R.,
Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN,
QSAR Comb. Sci., 2006, 25, 10, 836-845, https://doi.org/10.1002/qsar.200530145
. [all data]
Zenkevich and Tsibulskaya, 1997
Zenkevich, I.G.; Tsibulskaya, I.A.,
Group identification of organic compounds by gas-chromatographic retention indices and partition coefficients in the hexane-nitromethane system,
Zh. Fiz. Khim., 1997, 71, 2, 341-346. [all data]
Vezzani, Moretti, et al., 1994
Vezzani, S.; Moretti, P.; Castello, G.,
Fast and Accurate Method for the Automatic Prediction of Programmed-Temperature Retention Times,
J. Chromatogr. A, 1994, 677, 2, 331-343, https://doi.org/10.1016/0021-9673(94)80161-4
. [all data]
Zenkevich and Malamakhov, 1987
Zenkevich, I.G.; Malamakhov, A.C.,
Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification,
Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, 1987, 2, 101-106. [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]
Chen, Keeran, et al., 2002
Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W.,
Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental ScienceEngineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy T Temperature ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.