Ethane, nitro-
- Formula: C2H5NO2
- Molecular weight: 75.0666
- IUPAC Standard InChIKey: MCSAJNNLRCFZED-UHFFFAOYSA-N
- CAS Registry Number: 79-24-3
- 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. - Other names: Nitroethane; C2H5NO2; Nitroetan; UN 2842; NE; Nitroparaffin
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Condensed phase thermochemistry data
Go To: Top, 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, 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 | -34.4 ± 0.1 | kcal/mol | Ccb | Lebedeva and Ryadenko, 1973 | ALS |
ΔfH°liquid | -34.32 ± 0.26 | kcal/mol | Ccb | Cass, Fletcher, et al., 1958 | Reanalyzed by Cox and Pilcher, 1970, Original value = -32.3 ± 0.3 kcal/mol; ALS |
ΔfH°liquid | -33.48 ± 0.31 | kcal/mol | Ccb | Holcomb and Dorsey, 1949 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -324.5 ± 0.1 | kcal/mol | Ccb | Lebedeva and Ryadenko, 1973 | ALS |
ΔcH°liquid | -324.57 ± 0.25 | kcal/mol | Ccb | Cass, Fletcher, et al., 1958 | Reanalyzed by Cox and Pilcher, 1970, Original value = -326.6 ± 0.3 kcal/mol; ALS |
ΔcH°liquid | -325.42 ± 0.30 | kcal/mol | Ccb | Holcomb and Dorsey, 1949 | ALS |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
32.079 | 298.15 | Liu and Ziegler, 1966 | T = 80 to 300 K.; DH |
Phase change data
Go To: Top, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 387.6 ± 0.8 | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 183.63 | K | N/A | Toops, 1956 | Uncertainty assigned by TRC = 0.05 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 183.69 | K | N/A | Liu and Ziegler, 1966 | Uncertainty assigned by TRC = 0.04 K; based on analysis of melting curve; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 9.94 ± 0.10 | kcal/mol | V | Holcomb and Dorsey, 1949 | ALS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
9.23 | 339. | EB | Stephenson and Malanowski, 1987 | Based on data from 324. to 388. K. See also Toops, 1956, 2 and Dykyj, 1970.; AC |
9.87 | 267. | N/A | Stull, 1947 | Based on data from 252. to 387. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
390.0 to 459. | 1.74100 | 207.774 | -269.20 | Tolstova, Kogan, et al., 1965 | Coefficents calculated by NIST from author's data. |
252. to 387. | 4.70696 | 1671.266 | -31.963 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.355 | 183.69 | Liu and Ziegler, 1966 | DH |
2.35 | 183.7 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
12.82 | 183.69 | Liu and Ziegler, 1966 | DH |
Reaction thermochemistry data
Go To: Top, 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), 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
C2H4NO2- + =
By formula: C2H4NO2- + H+ = C2H5NO2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 355.9 ± 2.2 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 357.5 ± 2.9 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 349.5 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 351.0 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
CAS Reg. No. 34533-65-8 + 2 = C6H15N3O6-
By formula: CAS Reg. No. 34533-65-8 + 2C2H5NO2 = C6H15N3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.60 ± 0.20 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.30 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
+
= C2H5N2O4-
By formula: NO2- + C2H5NO2 = C2H5N2O4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.80 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.90 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C2H5N2O4- + 2 = C4H10N3O6-
By formula: C2H5N2O4- + 2C2H5NO2 = C4H10N3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.90 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.80 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C4H10N3O6- + 3 = C6H15N4O8-
By formula: C4H10N3O6- + 3C2H5NO2 = C6H15N4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.80 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.00 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C6H15N4O8- + 4 = C8H20N5O10-
By formula: C6H15N4O8- + 4C2H5NO2 = C8H20N5O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.00 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.70 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C6H15N3O6- + 3 = C8H20N4O8-
By formula: C6H15N3O6- + 3C2H5NO2 = C8H20N4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.60 ± 0.30 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.70 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C8H20N4O8- + 4 = C10H25N5O10-
By formula: C8H20N4O8- + 4C2H5NO2 = C10H25N5O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.90 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.10 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C4H10N2O6- + 2 = C6H15N3O8-
By formula: C4H10N2O6- + 2C2H5NO2 = C6H15N3O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.70 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.40 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C6H15N3O8- + 3 = C8H20N4O10-
By formula: C6H15N3O8- + 3C2H5NO2 = C8H20N4O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.30 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.40 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C8H20N4O10- + 4 = C10H25N5O12-
By formula: C8H20N4O10- + 4C2H5NO2 = C10H25N5O12-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.50 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.70 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C4H8N2O4- + 2 = C6H13N3O6-
By formula: C4H8N2O4- + 2C2H5NO2 = C6H13N3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.20 ± 0.80 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.70 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C4H9N2O4- + 2 = C6H14N3O6-
By formula: C4H9N2O4- + 2C2H5NO2 = C6H14N3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.40 ± 0.80 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.20 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
By formula: C2H3NO2- + C2H5NO2 = C4H8N2O4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.70 ± 0.80 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
By formula: C2H4NO2- + C2H5NO2 = C4H9N2O4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.20 ± 0.80 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.00 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
By formula: C2H6NO2+ + C2H5NO2 = (C2H6NO2+ • C2H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31. | kcal/mol | PHPMS | Meot-Ner, Hunter, et al., 1979 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 33. | cal/mol*K | PHPMS | Meot-Ner, Hunter, et al., 1979 | gas phase; M |
Henry's Law data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: 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 |
---|---|---|---|---|
21. | X | N/A | Value given here as quoted by missing citation. | |
140. | M | N/A | Value at T = 303. K. | |
21. | V | N/A |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data 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
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) | 10.9 ± 0.05 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 183.0 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 175.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.92 ± 0.01 | PE | Dewar, Shanshal, et al., 1969 | RDSH |
10.88 ± 0.05 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
11.02 | PE | Kimura, Katsumata, et al., 1981 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C2H5+ | 11.0 | NO2 | EI | Tsuda and Hamill, 1966 | RDSH |
C2H5O+ | 10.62 ± 0.07 | NO | EI | Solka and Russell, 1974 | LLK |
De-protonation reactions
C2H4NO2- + =
By formula: C2H4NO2- + H+ = C2H5NO2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 355.9 ± 2.2 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 357.5 ± 2.9 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 349.5 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 351.0 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
Ion clustering data
Go To: Top, 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), 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: C2H3NO2- + C2H5NO2 = C4H8N2O4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.70 ± 0.80 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
By formula: C2H4NO2- + C2H5NO2 = C4H9N2O4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.20 ± 0.80 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.00 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C2H5N2O4- + 2 = C4H10N3O6-
By formula: C2H5N2O4- + 2C2H5NO2 = C4H10N3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.90 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.80 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
By formula: C2H6NO2+ + C2H5NO2 = (C2H6NO2+ • C2H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 31. | kcal/mol | PHPMS | Meot-Ner, Hunter, et al., 1979 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 33. | cal/mol*K | PHPMS | Meot-Ner, Hunter, et al., 1979 | gas phase; M |
C4H8N2O4- + 2 = C6H13N3O6-
By formula: C4H8N2O4- + 2C2H5NO2 = C6H13N3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.20 ± 0.80 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 5.70 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C4H9N2O4- + 2 = C6H14N3O6-
By formula: C4H9N2O4- + 2C2H5NO2 = C6H14N3O6-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.40 ± 0.80 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.20 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C4H10N2O6- + 2 = C6H15N3O8-
By formula: C4H10N2O6- + 2C2H5NO2 = C6H15N3O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.70 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.40 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C4H10N3O6- + 3 = C6H15N4O8-
By formula: C4H10N3O6- + 3C2H5NO2 = C6H15N4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.80 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.00 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C6H15N3O6- + 3 = C8H20N4O8-
By formula: C6H15N3O6- + 3C2H5NO2 = C8H20N4O8-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.60 ± 0.30 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.70 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C6H15N3O8- + 3 = C8H20N4O10-
By formula: C6H15N3O8- + 3C2H5NO2 = C8H20N4O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.30 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.40 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C6H15N4O8- + 4 = C8H20N5O10-
By formula: C6H15N4O8- + 4C2H5NO2 = C8H20N5O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.00 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.70 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C8H20N4O8- + 4 = C10H25N5O10-
By formula: C8H20N4O8- + 4C2H5NO2 = C10H25N5O10-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.90 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.10 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
C8H20N4O10- + 4 = C10H25N5O12-
By formula: C8H20N4O10- + 4C2H5NO2 = C10H25N5O12-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.50 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 0.70 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
+
= C2H5N2O4-
By formula: NO2- + C2H5NO2 = C2H5N2O4-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.80 ± 0.50 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.90 | kcal/mol | TDAs | Wincel, 2004 | gas phase; B |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Gas Chromatography, 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, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW- 669 |
NIST MS number | 227638 |
Gas Chromatography
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), 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. | 618.58 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 110. | 619.51 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 120. | 620.51 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 20. | 616.27 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 30. | 615.97 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 40. | 615.90 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 50. | 616.07 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 60. | 616.25 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 70. | 616.67 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 80. | 617.22 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Capillary | HP-1 | 90. | 617.81 | Görgényi and Héberger, 2003 | N2; Column length: 30. m; Phase thickness: 3. μm |
Packed | C78, Branched paraffin | 130. | 567.8 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
Packed | Apolane | 130. | 572. | Dutoit, 1991 | Column length: 3.7 m |
Packed | SF-96 | 100. | 638. | Boneva and Dimov, 1979 | N2; Column length: 2. m |
Packed | SF-96 | 110. | 638. | Boneva and Dimov, 1979 | N2; Column length: 2. m |
Packed | SF-96 | 90. | 634. | Boneva and Dimov, 1979 | N2; Column length: 2. m |
Packed | Apiezon L | 100. | 592. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
Packed | Apiezon L | 150. | 609. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
Packed | DC-200 | 100. | 623. | Rohrschneider, 1966 | Column length: 4. m |
Packed | Apiezon L | 100. | 598. | Rohrschneider, 1966 | Column length: 5. m |
Packed | Apiezon L | 130. | 590. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Packed | Apiezon L | 70. | 583. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | HP-Innowax | 100. | 1194.2 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 110. | 1196.2 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 120. | 1199.2 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 50. | 1179.4 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 60. | 1181.3 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 70. | 1183.9 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 80. | 1187.3 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Capillary | HP-Innowax | 90. | 1190.2 | Görgényi and Héberger, 2003 | Column length: 30. m; Phase thickness: 0.5 μm |
Packed | Carbowax 20M | 100. | 1168. | Rohrschneider, 1966 | Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 636.89 | Hobbs and Conde, 1992 | 30. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 40. C; Tend: 300. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 590. | N/A | Program: not specified |
Capillary | SPB-1 | 618. | 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 | 623. | Zenkevich and Chupalov, 1996 | Program: not specified |
Capillary | SPB-1 | 618. | 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 | 655. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1161. | Ramsey and Flanagan, 1982 | Program: not specified |
References
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), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lebedeva and Ryadenko, 1973
Lebedeva, N.D.; Ryadenko, V.L.R.,
Enthalpies of formation of nitroalkanes,
Russ. J. Phys. Chem. (Engl. Transl.), 1973, 47, 1382. [all data]
Cass, Fletcher, et al., 1958
Cass, R.C.; Fletcher, S.E.; Mortimer, C.T.; Quincey, P.G.; Springall, H.D.,
Heats of combustion and molecular structure. Part IV. Aliphatic nitroalkanes and nitric esters,
J. Chem. Soc., 1958, 958-962. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Holcomb and Dorsey, 1949
Holcomb, D.E.; Dorsey, C.L., Jr.,
Thermodynamic properties of nitroparaffins,
Ind. Eng. Chem., 1949, 41, 2788-2792. [all data]
Liu and Ziegler, 1966
Liu, K.F.; Ziegler, W.T.,
Heat capacity from 80° to 300°K., melting point and heat of fusion of nitroethane,
J. Chem. Eng. Data, 1966, 11, 187-189. [all data]
Toops, 1956
Toops, E.E.,
Physical Properties of High Purity Nitroparaffins,
J. Phys. Chem., 1956, 60, 304-6. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Toops, 1956, 2
Toops, Emory E.,
Physical Properties of Eight High-Purity Nitroparaffins,
J. Phys. Chem., 1956, 60, 3, 304-306, https://doi.org/10.1021/j150537a012
. [all data]
Dykyj, 1970
Dykyj, J.,
Petrochemica, 1970, 10, 2, 51. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Tolstova, Kogan, et al., 1965
Tolstova, T.S.; Kogan, V.B.; Skorokhodova, V.L.,
Equilibrium Liquid-Steam in Systems Nitrobensol-Nitromethane, Nitrobensol-Nitroethane,
Zh. Prikl. Khim. (Leningrad), 1965, 38, 11, 2617-2618. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr.,
The gas phase acidity scale from methanol to phenol,
J. Am. Chem. Soc., 1979, 101, 6047. [all data]
Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P.,
Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A),
Can. J. Chem., 1978, 56, 1. [all data]
Wincel, 2004
Wincel, H.,
Gas-phase clustering reactions of NO2-, C2H3NO2-, C2H4NO2-C2H5NO2- and C2H5NO4- with C2H5NO2,
Int. J. Mass Spectrom., 2004, 232, 2, 185-194, https://doi.org/10.1016/j.ijms.2004.01.003
. [all data]
Meot-Ner, Hunter, et al., 1979
Meot-Ner, (Mautner); Hunter, E.P.; Field, F.H.,
Ion Thermochemistry of Low Volatility Compounds in the Gas Phase. I. Intrinsic Basicities of Alpha - Amino Acids,
J. Am. Chem. Soc., 1979, 101, 3, 686, https://doi.org/10.1021/ja00497a034
. [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]
Dewar, Shanshal, et al., 1969
Dewar, M.J.S.; Shanshal, M.; Worley, S.D.,
Calculated and observed ionization potentials gf nitroalkanes and of nitrous and nitric acids and esters. Extension of the MINDO method to nitrogen-oxygen compounds,
J. Am. Chem. Soc., 1969, 91, 3590. [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]
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]
Tsuda and Hamill, 1966
Tsuda, S.; Hamill, W.H.,
Ionization efficiency measurements by the retarding potential difference method,
Advan. Mass Spectrom., 1966, 3, 249. [all data]
Solka and Russell, 1974
Solka, B.H.; Russell, M.E.,
Energetics of formation of some structural isomers of gaseous C2H5O+ C2H6N+ ions,
J. Phys. Chem., 1974, 78, 1268. [all data]
Görgényi and Héberger, 2003
Görgényi, M.; Héberger, K.,
Minimum in the temperature dependence of the Kováts retention indices of nitroalkanes and alkanenitriles on an apolar phase,
J. Chromatogr. A, 2003, 985, 1-2, 11-19, https://doi.org/10.1016/S0021-9673(02)01842-3
. [all data]
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,
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. [all data]
Boneva and Dimov, 1979
Boneva, S.; Dimov, N.,
Chromatographic retention indices of C1-C4 nitroparaffins,
Zh. Anal. Khim., 1979, 34, 6, 902-905. [all data]
Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J.,
Gas chromatography of polar solutes in electron acceptor stationary phases,
Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125
. [all data]
Rohrschneider, 1966
Rohrschneider, L.,
Eine methode zur charakterisierung von gaschromatographischen trennflüssigkeiten,
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. [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,
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. [all data]
Hobbs and Conde, 1992
Hobbs, J.R.; Conde, E.P.,
Gas chromatographic retention indices of explosives and nitro-compounds
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Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D.,
Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]
Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A.,
New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments,
Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]
Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J.,
Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning,
Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111
. [all data]
Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J.,
Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse,
J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5
. [all data]
Notes
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), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Tboil Boiling point 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°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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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