Methane, nitro-
- Formula: CH3NO2
- Molecular weight: 61.0400
- IUPAC Standard InChIKey: LYGJENNIWJXYER-UHFFFAOYSA-N
- CAS Registry Number: 75-52-5
- 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. - Other names: Nitromethane; Nitrocarbol; CH3NO2; Nitrometan; UN 1261; NM; NSC 428
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -81. ± 1. | kJ/mol | Ccb | Knobel, Miroshnichenko, et al., 1971 |
Condensed phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -113. ± 0.4 | kJ/mol | Ccb | Lebedeva and Ryadenko, 1973 | ALS |
ΔfH°liquid | -113.1 ± 0.63 | kJ/mol | Ccb | Cass, Fletcher, et al., 1958 | Reanalyzed by Cox and Pilcher, 1970, Original value = -93. ± 1. kJ/mol; ALS |
ΔfH°liquid | -89.04 ± 0.75 | kJ/mol | Ccb | Holcomb and Dorsey, 1949 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -709.6 ± 0.4 | kJ/mol | Ccb | Lebedeva and Ryadenko, 1973 | ALS |
ΔcH°liquid | -703. ± 1. | kJ/mol | Ccb | Knobel, Miroshnichenko, et al., 1971 | ALS |
ΔcH°liquid | -709.15 ± 0.59 | kJ/mol | Ccb | Cass, Fletcher, et al., 1958 | Reanalyzed by Cox and Pilcher, 1970, Original value = -730. ± 1. kJ/mol; ALS |
ΔcH°liquid | -733.25 ± 0.75 | kJ/mol | Ccb | Holcomb and Dorsey, 1949 | ALS |
ΔcH°liquid | -709.2 | kJ/mol | Ccb | Swientoslawski, 1910 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 171.75 | J/mol*K | N/A | Jones and Giauque, 1947 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
106.22 | 308. | Berman and West, 1969 | T = 308 to 473 K.; DH |
108.8 | 313. | Hough, Mason, et al., 1950 | T = 313 to 363 K.; DH |
105.98 | 298.15 | Jones and Giauque, 1947 | T = 15 to 300 K.; DH |
100. | 298. | Williams, 1925 | T = 288 to 343 K. Equation only.; DH |
Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 374.1 ± 0.8 | K | AVG | N/A | Average of 17 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 244.6 | K | N/A | Toops, 1956 | Uncertainty assigned by TRC = 0.05 K; TRC |
Tfus | 244.55 | K | N/A | Timmermans, 1952 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tfus | 243.11 | K | N/A | Dreisbach and Martin, 1949 | Uncertainty assigned by TRC = 0.05 K; TRC |
Tfus | 244. | K | N/A | Joukovsky, 1934 | Uncertainty assigned by TRC = 2. K; TRC |
Tfus | 243.95 | K | N/A | Timmermans, 1921 | Uncertainty assigned by TRC = 0.3 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 244.77 | K | N/A | Jones and Giauque, 1947, 2 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 588. | K | N/A | Majer and Svoboda, 1985 | |
Tc | 588. | K | N/A | Griffin, 1949 | Uncertainty assigned by TRC = 3. K; taken from a plot of total P vs 1/T; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 58.70 | bar | N/A | Ambrose, Counsell, et al., 1978 | Uncertainty assigned by TRC = 0.5865 bar; TRC |
Pc | 63.10 | bar | N/A | Griffin, 1949 | Uncertainty assigned by TRC = 1.0342 bar; from value pf vapor pressure at Tc, based on unpublished measurements; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 5.77 | mol/l | N/A | Griffin, 1949 | Uncertainty assigned by TRC = 0.05 mol/l; deduced from a series of P vs 1/T plots for various sample sizes in a fixed volume bomb; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 38. ± 3. | kJ/mol | AVG | N/A | Average of 7 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
33.99 | 374.4 | N/A | Majer and Svoboda, 1985 | |
38.271 | 298.15 | N/A | Jones and Giauque, 1947 | P = 4.89 kPA; DH |
35.2 | 420. | A | Stephenson and Malanowski, 1987 | Based on data from 405. to 476. K. See also Berman and West, 1967.; AC |
36.8 | 343. | A | Stephenson and Malanowski, 1987 | Based on data from 328. to 410. K. See also McCullough, Scott, et al., 1954.; AC |
37.2 ± 0.1 | 318. | C | McCullough, Scott, et al., 1954 | AC |
36.3 ± 0.1 | 335. | C | McCullough, Scott, et al., 1954 | AC |
35.2 ± 0.1 | 353. | C | McCullough, Scott, et al., 1954 | AC |
34.0 ± 0.1 | 374. | C | McCullough, Scott, et al., 1954 | AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kJ/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
318. to 374. | 53.33 | 0.2732 | 588. | Majer and Svoboda, 1985 |
Entropy of vaporization
ΔvapS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
128.36 | 298.15 | Jones and Giauque, 1947 | P; DH |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
405.0 to 476. | 4.1135 | 1229.574 | -76.221 | Berman and West, 1967 | Coefficents calculated by NIST from author's data. |
328.86 to 409.6 | 4.40542 | 1446.196 | -45.633 | McCullough, Scott, et al., 1954 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
9.703 | 244.77 | Jones and Giauque, 1947 | DH |
9.7 | 244.8 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
39.64 | 244.77 | Jones and Giauque, 1947 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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
CH2NO2- + =
By formula: CH2NO2- + H+ = CH3NO2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1498. ± 21. | kJ/mol | D-EA | Metz, Cyr, et al., 1991 | gas phase; B |
ΔrH° | 1491. ± 9.2 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1495. ± 12. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1463. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1467. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
ΔrG° | 1467. ± 8.4 | kJ/mol | IMRE | MacKay and Bohme, 1978 | gas phase; EA: < NO2; B |
By formula: Cl- + CH3NO2 = (Cl- • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 65.3 ± 2.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrH° | 69.87 ± 0.42 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B,M |
ΔrH° | 68. ± 13. | kJ/mol | IMRB | Riveros, Breda, et al., 1973 | gas phase; Anchored: Larson and McMahon, 1984; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 71.5 | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 38.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrG° | 48.53 ± 0.42 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: (Cl- • CH3NO2) + CH3NO2 = (Cl- • 2CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 54.4 ± 2.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrH° | 54.81 ± 0.42 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 76.6 | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 23.8 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrG° | 31.8 ± 1.3 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: NO2- + CH3NO2 = (NO2- • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 60.7 ± 2.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrH° | 59.83 ± 0.42 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 64.9 | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 32.6 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrG° | 40.6 ± 0.84 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: C6H7N+ + CH3NO2 = (C6H7N+ • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 60.2 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 75. | J/mol*K | N/A | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
34. | 343. | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
(CH3NO2- • ) + = (CH3NO2- • 2)
By formula: (CH3NO2- • CH3NO2) + CH3NO2 = (CH3NO2- • 2CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 50. ± 150. | kJ/mol | N/A | Compton, Carman Jr., et al., 1996 | gas phase; shift in electron detachment from less solvated ion; B |
ΔrH° | 53.6 ± 1.3 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 24.7 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: CH6N+ + CH3NO2 = (CH6N+ • CH3NO2)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 85.8 | kJ/mol | PHPMS | Meot-Ner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 96.2 | J/mol*K | PHPMS | Meot-Ner, 1984 | gas phase; M |
By formula: CH2NO2- + CH3NO2 = C2H5N2O4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 66.5 ± 2.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 35.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C3H9N3O6- + 3 = C4H12N4O8-
By formula: C3H9N3O6- + 3CH3NO2 = C4H12N4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 43.5 ± 2.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 15.9 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: C2H5N2O4- + 2CH3NO2 = C3H8N3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 55.6 ± 2.9 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 24.3 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C3H8N3O6- + 3 = C4H11N4O8-
By formula: C3H8N3O6- + 3CH3NO2 = C4H11N4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 52.7 ± 2.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 13.0 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C4H11N4O8- + 4 = C5H14N5O10-
By formula: C4H11N4O8- + 4CH3NO2 = C5H14N5O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 47.70 ± 0.84 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.69 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: C2H6N2O6- + 2CH3NO2 = C3H9N3O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 45.6 ± 2.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 15.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C4H12N4O8- + 4 = C5H15N5O10-
By formula: C4H12N4O8- + 4CH3NO2 = C5H15N5O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 35.1 ± 0.84 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.0 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C3H9N3O8- + 3 = C4H12N4O10-
By formula: C3H9N3O8- + 3CH3NO2 = C4H12N4O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 39.7 ± 3.8 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.62 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: CH3N2O4- + 2CH3NO2 = C2H6N3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 51.9 ± 2.1 | kJ/mol | N/A | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 22.6 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C2H6ClN2O4- + 3 = C3H9ClN3O6-
By formula: C2H6ClN2O4- + 3CH3NO2 = C3H9ClN3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.4 ± 2.1 | kJ/mol | N/A | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 15.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: C11H10+ + CH3NO2 = (C11H10+ • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.9 | kJ/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 93.3 | J/mol*K | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
By formula: C2H6N3O6- + 3CH3NO2 = C3H9N4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 47.3 ± 3.3 | kJ/mol | N/A | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 13.8 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C3H9N4O8- + 4 = C4H12N5O10-
By formula: C3H9N4O8- + 4CH3NO2 = C4H12N5O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 40.6 ± 1.3 | kJ/mol | N/A | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.69 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: C5H10NO2+ + CH3NO2 = (C5H10NO2+ • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 73.2 | kJ/mol | HPMS | Meot-Ner and Field, 1974 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 90.4 | J/mol*K | HPMS | Meot-Ner and Field, 1974 | gas phase; M |
By formula: C5H12NO2+ + CH3NO2 = (C5H12NO2+ • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 82.8 | kJ/mol | HPMS | Meot-Ner and Field, 1974 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 116. | J/mol*K | HPMS | Meot-Ner and Field, 1974 | gas phase; M |
C3H9ClN3O6- + 4 = C4H12ClN4O8-
By formula: C3H9ClN3O6- + 4CH3NO2 = C4H12ClN4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 40. ± 4.2 | kJ/mol | N/A | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 11.3 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C4H12N4O10- + 4 = C5H15N5O12-
By formula: C4H12N4O10- + 4CH3NO2 = C5H15N5O12-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 25.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: Li+ + CH3NO2 = (Li+ • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 165. | kJ/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970; M |
By formula: CH3NO2- + CH3NO2 = (CH3NO2- • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 63.60 ± 0.84 | kJ/mol | N/A | Compton, Carman Jr., et al., 1996 | gas phase; Shift in electron detachment from non-solvated ion; B |
+ = CH3BrNO2-
By formula: Br- + CH3NO2 = CH3BrNO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 40. ± 8.4 | kJ/mol | IMRE | Tanabe, Morgon, et al., 1996 | gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B |
By formula: I- + CH3NO2 = (I- • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 51.0 ± 4.2 | kJ/mol | TDAs | Caldwell, Masucci, et al., 1989 | gas phase; B,M |
Henry's Law data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
---|---|---|---|---|
3.6 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
35. | X | N/A | Value given here as quoted by missing citation. | |
45. | M | N/A |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 11.08 ± 0.04 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 754.6 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 721.6 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.1720 ± 0.0060 | LPES | Adams, Schneider, et al., 2009 | B |
0.260 ± 0.080 | LPES | Compton, Carman Jr., et al., 1996 | dipole-bound state: 12±3 meV.; B |
0.01201 | N/A | Lecomte, Carles, et al., 2000 | Dipole-bound state; B |
0.500 ± 0.020 | ECD | Chen, Welk, et al., 1999 | Reanalysis of Chen and Wentworth, 1983; B |
0.49 ± 0.11 | IMRE | Grimsrud, Caldwell, et al., 1985 | ΔGea(423 K) = -12.1 kcal/mol; ΔSea (estimated) = +2.0 eu.; B |
0.451 ± 0.052 | ECD | Chen and Wentworth, 1983 | B |
0.44 ± 0.20 | NBIE | Compton, Reinhardt, et al., 1978 | B |
0.960 ± 0.010 | LPES | Goebbert, Pichugin, et al., 2009 | Stated electron affinity is the Vertical Detachment Energy; B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
11.07 | PE | Pasa-Tolic, Klasine, et al., 1990 | LL |
11.1 ± 0.05 | PI | Lifshitz, Rejwan, et al., 1988 | LL |
10.7 | PE | Ogden, Shaw, et al., 1983 | LBLHLM |
11.12 | PE | Gilman, Hsieh, et al., 1983 | LBLHLM |
11.05 | PE | Katsumata, Shiromaru, et al., 1982 | LBLHLM |
11.28 ± 0.08 | EI | Allam, Migahed, et al., 1982 | LBLHLM |
11.28 | PE | Kimura, Katsumata, et al., 1981 | LLK |
11.1 | PE | Asbrink, Svensson, et al., 1981 | LLK |
11.28 ± 0.08 | EI | Allam, Migahed, et al., 1981 | LLK |
11.07 ± 0.01 | PE | Rabalais, 1972 | LLK |
11.040 ± 0.017 | PI | Nicholson, 1970 | RDSH |
11.23 ± 0.01 | PE | Dewar, Shanshal, et al., 1969 | RDSH |
11.130 ± 0.006 | PI | Nicholson, 1965 | RDSH |
11.08 ± 0.03 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
11.29 | PE | Bajic, Humski, et al., 1985 | Vertical value; LBLHLM |
11.47 | PE | Katsumata, Shiromaru, et al., 1982 | Vertical value; LBLHLM |
11.31 | PE | Kobayashi, 1978 | Vertical value; LLK |
11.8 | PE | Rao, 1975 | Vertical value; LLK |
11.29 | PE | Kobayashi and Nagakura, 1974 | Vertical value; LLK |
11.31 ± 0.015 | PE | Kobayashi and Nagakura, 1972 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C+ | 22.83 ± 0.05 | ? | EI | Kandel, 1955 | RDSH |
CH2NO2+ | 11.8 ± 0.1 | H | PI | Lifshitz, Rejwan, et al., 1988 | LL |
CH2NO2+ | 11.97 ± 0.02 | H | EI | Kandel, 1955 | RDSH |
CH3+ | 13.6 | NO2 | EI | Haney and Franklin, 1968 | RDSH |
CH3+ | 12.6 | NO2 | EI | Tsuda and Hamill, 1966 | RDSH |
CH3NO+ | 11.75 ± 0.05 | O | PI | Lifshitz, Rejwan, et al., 1988 | LL |
CH3NO+ | 11.95 | O | PIPECO | Gilman, Hsieh, et al., 1983 | LBLHLM |
NO+ | 11.75 ± 0.05 | CH3O | PI | Lifshitz, Rejwan, et al., 1988 | LL |
NO+ | 11.5 | CH3O | PE | Ogden, Shaw, et al., 1983 | LBLHLM |
NO+ | 11.76 | CH3O | PIPECO | Gilman, Hsieh, et al., 1983 | LBLHLM |
NO+ | 11.7 | CH3O | PIPECO | Niwa, Tajima, et al., 1981 | LLK |
NO+ | 11.75 ± 0.01 | ? | PI | Nicholson, 1970 | RDSH |
NO2+ | 12.1 ± 0.1 | CH3 | PI | Lifshitz, Rejwan, et al., 1988 | LL |
NO2+ | 11.97 | CH3 | PE | Ogden, Shaw, et al., 1983 | LBLHLM |
NO2+ | 12.1 | CH3 | PIPECO | Niwa, Tajima, et al., 1981 | LLK |
NO2+ | 13. ± 0. | CH3 | EI | Collin, 1959 | RDSH |
O+ | 14.50 ± 0.16 | ? | EI | Kandel, 1955 | RDSH |
De-protonation reactions
CH2NO2- + =
By formula: CH2NO2- + H+ = CH3NO2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1498. ± 21. | kJ/mol | D-EA | Metz, Cyr, et al., 1991 | gas phase; B |
ΔrH° | 1491. ± 9.2 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1495. ± 12. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1463. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1467. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
ΔrG° | 1467. ± 8.4 | kJ/mol | IMRE | MacKay and Bohme, 1978 | gas phase; EA: < NO2; B |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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
+ = CH3BrNO2-
By formula: Br- + CH3NO2 = CH3BrNO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 40. ± 8.4 | kJ/mol | IMRE | Tanabe, Morgon, et al., 1996 | gas phase; Anchored to H2O..Br- of Hiraoka, Mizure, et al., 19882; B |
By formula: CH2NO2- + CH3NO2 = C2H5N2O4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 66.5 ± 2.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 35.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: CH3NO2- + CH3NO2 = (CH3NO2- • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 63.60 ± 0.84 | kJ/mol | N/A | Compton, Carman Jr., et al., 1996 | gas phase; Shift in electron detachment from non-solvated ion; B |
(CH3NO2- • ) + = (CH3NO2- • 2)
By formula: (CH3NO2- • CH3NO2) + CH3NO2 = (CH3NO2- • 2CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 50. ± 150. | kJ/mol | N/A | Compton, Carman Jr., et al., 1996 | gas phase; shift in electron detachment from less solvated ion; B |
ΔrH° | 53.6 ± 1.3 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 24.7 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: CH3N2O4- + 2CH3NO2 = C2H6N3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 51.9 ± 2.1 | kJ/mol | N/A | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 22.6 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: CH6N+ + CH3NO2 = (CH6N+ • CH3NO2)
Bond type: Hydrogen bonds of the type NH+-O between organics
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 85.8 | kJ/mol | PHPMS | Meot-Ner, 1984 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 96.2 | J/mol*K | PHPMS | Meot-Ner, 1984 | gas phase; M |
By formula: C2H5N2O4- + 2CH3NO2 = C3H8N3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 55.6 ± 2.9 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 24.3 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C2H6ClN2O4- + 3 = C3H9ClN3O6-
By formula: C2H6ClN2O4- + 3CH3NO2 = C3H9ClN3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.4 ± 2.1 | kJ/mol | N/A | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 15.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: C2H6N2O6- + 2CH3NO2 = C3H9N3O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 45.6 ± 2.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 15.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: C2H6N3O6- + 3CH3NO2 = C3H9N4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 47.3 ± 3.3 | kJ/mol | N/A | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 13.8 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C3H8N3O6- + 3 = C4H11N4O8-
By formula: C3H8N3O6- + 3CH3NO2 = C4H11N4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 52.7 ± 2.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 13.0 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C3H9ClN3O6- + 4 = C4H12ClN4O8-
By formula: C3H9ClN3O6- + 4CH3NO2 = C4H12ClN4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 40. ± 4.2 | kJ/mol | N/A | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 11.3 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C3H9N3O6- + 3 = C4H12N4O8-
By formula: C3H9N3O6- + 3CH3NO2 = C4H12N4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 43.5 ± 2.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 15.9 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C3H9N3O8- + 3 = C4H12N4O10-
By formula: C3H9N3O8- + 3CH3NO2 = C4H12N4O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 39.7 ± 3.8 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.62 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C3H9N4O8- + 4 = C4H12N5O10-
By formula: C3H9N4O8- + 4CH3NO2 = C4H12N5O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 40.6 ± 1.3 | kJ/mol | N/A | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.69 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C4H11N4O8- + 4 = C5H14N5O10-
By formula: C4H11N4O8- + 4CH3NO2 = C5H14N5O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 47.70 ± 0.84 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.69 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C4H12N4O8- + 4 = C5H15N5O10-
By formula: C4H12N4O8- + 4CH3NO2 = C5H15N5O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 35.1 ± 0.84 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.0 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
C4H12N4O10- + 4 = C5H15N5O12-
By formula: C4H12N4O10- + 4CH3NO2 = C5H15N5O12-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 25.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
By formula: C5H10NO2+ + CH3NO2 = (C5H10NO2+ • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 73.2 | kJ/mol | HPMS | Meot-Ner and Field, 1974 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 90.4 | J/mol*K | HPMS | Meot-Ner and Field, 1974 | gas phase; M |
By formula: C5H12NO2+ + CH3NO2 = (C5H12NO2+ • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 82.8 | kJ/mol | HPMS | Meot-Ner and Field, 1974 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 116. | J/mol*K | HPMS | Meot-Ner and Field, 1974 | gas phase; M |
By formula: C6H7N+ + CH3NO2 = (C6H7N+ • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 60.2 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 75. | J/mol*K | N/A | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
34. | 343. | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
By formula: C11H10+ + CH3NO2 = (C11H10+ • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.9 | kJ/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 93.3 | J/mol*K | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
By formula: Cl- + CH3NO2 = (Cl- • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 65.3 ± 2.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrH° | 69.87 ± 0.42 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B,M |
ΔrH° | 68. ± 13. | kJ/mol | IMRB | Riveros, Breda, et al., 1973 | gas phase; Anchored: Larson and McMahon, 1984; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 71.5 | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 38.5 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrG° | 48.53 ± 0.42 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: (Cl- • CH3NO2) + CH3NO2 = (Cl- • 2CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 54.4 ± 2.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrH° | 54.81 ± 0.42 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 76.6 | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 23.8 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrG° | 31.8 ± 1.3 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
By formula: I- + CH3NO2 = (I- • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 51.0 ± 4.2 | kJ/mol | TDAs | Caldwell, Masucci, et al., 1989 | gas phase; B,M |
By formula: Li+ + CH3NO2 = (Li+ • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 165. | kJ/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970; M |
By formula: NO2- + CH3NO2 = (NO2- • CH3NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 60.7 ± 2.1 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrH° | 59.83 ± 0.42 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 64.9 | J/mol*K | PHPMS | Sieck, 1985 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 32.6 | kJ/mol | TDAs | Wincel, 2003 | gas phase; B |
ΔrG° | 40.6 ± 0.84 | kJ/mol | TDAs | Sieck, 1985 | gas phase; B |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | CARL DJERASSI DEPT OF CHEM STANFORD UNIV STANFORD CALIF 94305 |
NIST MS number | 49304 |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina
Spectrum
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Additional Data
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Download spectrum in JCAMP-DX format.
Source | Grammaticakis, 1950 |
---|---|
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. 2 |
Instrument | n.i.g. |
Melting point | -28.5 |
Boiling point | 101.1 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | HP-1 | 100. | 527.85 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 110. | 528.16 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 120. | 528.60 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 20. | 531.15 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 30. | 530.05 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 40. | 529.26 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 50. | 528.66 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 60. | 528.15 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 70. | 527.88 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 80. | 527.75 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 90. | 526.13 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Packed | OV-1 | 130. | 556. | Gurevich and Roshchina, 2003 | He or N2, Gas-Chrom Q |
Packed | Apolane | 100. | 500. | Castello and D'Amato, 1983 | He, Chromosorb G; Column length: 3. m |
Packed | Apolane | 200. | 500. | Castello and D'Amato, 1983 | He, Chromosorb G; Column length: 3. m |
Packed | SE-30 | 100. | 536. | Winskowski, 1983 | Gaschrom Q; Column length: 2. m |
Packed | SF-96 | 100. | 565. | Boneva and Dimov, 1979 | N2; Column length: 2. m |
Packed | SF-96 | 110. | 565. | Boneva and Dimov, 1979 | N2; Column length: 2. m |
Packed | SF-96 | 90. | 565. | Boneva and Dimov, 1979 | N2; Column length: 2. m |
Packed | Apiezon L | 150. | 512. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SPB-1 | 543.6 | Castello, Timossi, et al., 1988 | N2; Column length: 60. m; Column diameter: 0.75 mm; Program: not specified |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | HP-Innowax | 100. | 1187.8 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 110. | 1188.5 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 120. | 1190.2 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 50. | 1178.5 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 60. | 1179.2 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 70. | 1180.6 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 80. | 1182.9 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 90. | 1184.7 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Packed | Carbowax 20M | 75. | 1172. | Goebel, 1982 | N2, Kieselgur (60-100 mesh); Column length: 2. m |
Kovats' RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | PEG-20M | 1159. | Slizhov and Gavrilenko, 2001 | He; Column length: 10. m; Column diameter: 0.2 mm; Program: not specified |
Capillary | Supelcowax-10 | 1160.9 | Castello, Timossi, et al., 1988 | N2; Column length: 60. m; Column diameter: 0.75 mm; Program: not specified |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 531. | Zenkevich, 2005 | 25. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C |
Capillary | DB-1 | 521. | Habu, Flath, et al., 1985 | 3. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 487. | N/A | Program: not specified |
Capillary | SPB-1 | 526. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | Polydimethyl siloxanes | 531. | Zenkevich and Chupalov, 1996 | Program: not specified |
Capillary | DB-1 | 521. | Schuberth, 1994 | 30. m/0.25 mm/1. μm, He; Program: 40C (4min) => 10C/min => 200C => 50C/min => 250C |
Capillary | SPB-1 | 526. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Capillary | SPB-1 | 565. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 536. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1 | 565. | Ramsey and Flanagan, 1982 | Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 1177. | Shimadzu, 2012 | 30. m/0.32 mm/0.50 μm, Helium, 4. K/min; Tstart: 40. C; Tend: 260. C |
Capillary | DB-Wax | 1177. | Shimadzu Corporation, 2003 | 30. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 40. C; Tend: 260. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1154. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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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),
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MacKay and Bohme, 1978
MacKay, G.I.; Bohme, D.K.,
Proton-Transfer Reactions in Nitromethane at 297K,
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Gas-phase Solvation of Cl-, NO2-, CH2NO2-, CH3NO2-, and CH3NO4- by CH3NO2,
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Thermochemistry of Solvation of NO2- and C6H5NO2- by Polar Molecules in the Vapor Phase. Comparison with Cl- and Variation with Ligand Structure.,
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Larson, J.W.; McMahon, T.B.,
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Ionic Charge Transfer Complexes. 3. Delocalised pi Systems as Electron Acceptors and Donors,
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Meot-Ner and Field, 1974
Meot-Ner, (Mautner); Field, F.H.,
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Staley and Beauchamp, 1975
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Intrinsic Acid - Base Properties of Molecules. Binding Energies of Li+ to pi - and n - Donor Bases,
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Dzidic and Kebarle, 1970
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Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n,
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Relative Bromide and Iodide Affinity of Simple Solvent Molecules Determined by FT-ICR,
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Competing dissociation channels of nitromethane and methyl nitrite ions and the role of electronic and internal modes of excitation,
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Electron impact ionization and dissociation of deuterated and non-deuterated methanol, methyl cyanide, nitromethane and nitrobenzene,
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Kimura, Katsumata, et al., 1981
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Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules
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Electron impact study of nitrobenzene and nitromethane,
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Rabalais, 1972
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Photoelectron spectroscopic investigation of the electronic structure of nitromethane and nitrobenzene,
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Nicholson, 1970
Nicholson, A.J.C.,
Determination of bond dissociation energies from photoionization efficiency curves
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Nicholson, A.J.C.,
Photoionization-efficiency curves. II. False and genuine structure,
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Ionization potentials of some molecules,
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Substitution effects on electronic structure of thiophene,
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A simple general tendency in photoelectron angular distributions of some monosubstituted benzenes,
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Lone-pair ionization bands of chromophores in the photoelectron spectra of organic molecules,
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Photoelectron spectra of substituted benzenes,
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Appearance potential studies. II. Nitromethane,
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Correlation of excess energies of electron-impact dissociations with the translational energies of the products,
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Ionization efficiency measurements by the retarding potential difference method,
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Fragmentation of energy-selected nitromethane ions,
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Ionization and dissociation of molecules by monoenergetic electrons. III. On the existence of a bent excited state of NO2+,
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Grammaticakis, P.,
Contribution a l'etude de l'absorption dans l'ultraviolet moyen des anilines ortho-substituees. III. Orthonitro- et orthocarboxy- anilines N-substituees,
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Minimum in the temperature dependence of the Kováts retention indices of nitroalkanes and alkanenitriles on an apolar phase,
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G as chromatography study of silica modified with polyfluoroalkyl groups,
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Castello and D'Amato, 1983
Castello, G.; D'Amato, G.,
Classification of the Polarity of porous polymer bead stationary phases by comparison with squalane and apolane standard liquid phases,
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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
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Boneva and Dimov, 1979
Boneva, S.; Dimov, N.,
Chromatographic retention indices of C1-C4 nitroparaffins,
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Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J.,
Gas chromatography of polar solutes in electron acceptor stationary phases,
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Castello, Timossi, et al., 1988
Castello, G.; Timossi, A.; Gerbino, T.C.,
Gas Chromatographic Separation of Halogenated Compounds on Non-Polar and Polar Wide Bore Capillary Columns,
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Goebel, 1982
Goebel, K.-J.,
Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe,
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Notes
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- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid EA Electron affinity IE (evaluated) Recommended ionization energy Pc Critical pressure S°liquid Entropy of liquid at standard conditions T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ΔvapS Entropy of vaporization ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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