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, 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: 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
Go To: Top, Gas phase thermochemistry data, Phase change 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 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
Go To: Top, Gas phase thermochemistry data, Condensed 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 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, 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 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 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 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, Gas phase ion energetics 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 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 |
References
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, 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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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 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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