Anisole
- Formula: C7H8O
- Molecular weight: 108.1378
- IUPAC Standard InChIKey: RDOXTESZEPMUJZ-UHFFFAOYSA-N
- CAS Registry Number: 100-66-3
- 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: Benzene, methoxy-; Anizol; Methoxybenzene; Methyl phenyl ether; Phenyl methyl ether; Ether, methyl phenyl-; UN 2222; Phenoxymethane; Anisol; NSC 7920
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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, 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
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -16.24 ± 0.29 | kcal/mol | Ccb | Fenwick, Harrop, et al., 1975 | Author was aware that data differs from previously reported values; ALS |
ΔfH°gas | -18.33 ± 0.22 | kcal/mol | Ccb | Lebedeva and Katin, 1972 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -19.6 ± 0.3 kcal/mol; ALS |
ΔfH°gas | -16.9 | kcal/mol | Ccb | Gray and Williams, 1959 | Private communication; ALS |
ΔfH°gas | -17.9 | kcal/mol | N/A | Badoche, 1941 | Value computed using ΔfHliquid° value of -118.4 kj/mol from Badoche, 1941 and ΔvapH° value of 43.3 kj/mol from Lebedeva and Katin, 1972.; DRB |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
38.829 | 388.15 | Hales J.L., 1967 | GT |
40.349 | 408.15 | ||
42.299 | 433.15 | ||
43.750 | 453.15 | ||
45.170 | 473.15 | ||
46.831 | 498.15 |
Condensed phase thermochemistry data
Go To: Top, Gas 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:
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 | -27.43 ± 0.28 | kcal/mol | Ccb | Fenwick, Harrop, et al., 1975 | Author was aware that data differs from previously reported values; ALS |
ΔfH°liquid | -28.7 ± 0.2 | kcal/mol | Ccb | Lebedeva and Katin, 1972 | ALS |
ΔfH°liquid | -28.30 | kcal/mol | Ccb | Badoche, 1941 | Author's hf298_condensed=-31.02 kcal/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -904.187 | kcal/mol | Ccb | Fenwick, Harrop, et al., 1975 | Author was aware that data differs from previously reported values; Corresponding ΔfHºliquid = -27.431 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -902.9 ± 0.2 | kcal/mol | Ccb | Lebedeva and Katin, 1972 | Corresponding ΔfHºliquid = -28.7 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°liquid | -903.32 | kcal/mol | Ccb | Badoche, 1941 | Author's hf298_condensed=-31.02 kcal/mol; Corresponding ΔfHºliquid = -28.30 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
47.56 | 298.15 | Fenwick, Harrop, et al., 1975, 2 | DH |
49.90 | 304.8 | Phillip, 1939 | DH |
45.70 | 297.2 | de Kolossowsky and Udowenko, 1933 | DH |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 427.0 ± 0.9 | K | AVG | N/A | Average of 19 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 250. ± 40. | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 643. ± 4. | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 41.4 ± 0.5 | atm | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 2.93 | mol/l | N/A | Wilson, Wilson, et al., 1996 | Uncertainty assigned by TRC = 0.092 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 11. ± 2. | kcal/mol | AVG | N/A | Average of 13 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
9.314 | 426.8 | N/A | Majer and Svoboda, 1985 | |
9.99 | 397. | N/A | Reich and Sanhueza, 1993 | Based on data from 382. to 429. K.; AC |
10.0 | 397. | A | Stephenson and Malanowski, 1987 | Based on data from 382. to 437. K. See also Ambrose, Ellender, et al., 1976.; AC |
9.32 | 426. | N/A | Ambrose, Ellender, et al., 1976 | Based on data from 282. to 437. K.; AC |
10.3 ± 0.02 | 367. | C | Hales, Lees, et al., 1967 | AC |
10.0 ± 0.02 | 382. | C | Hales, Lees, et al., 1967 | AC |
9.68 ± 0.02 | 402. | C | Hales, Lees, et al., 1967 | AC |
9.30 ± 0.02 | 427. | C | Hales, Lees, et al., 1967 | AC |
10.0 | 397. | N/A | von Terres, Gebert, et al., 1955 | Based on data from 382. to 437. K. See also Collerson, Counsell, et al., 1965.; AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kcal/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kcal/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
298. to 427. | 15.16 | 0.2787 | 644.1 | Majer and Svoboda, 1985 |
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 |
---|---|---|---|---|
383.03 to 437.26 | 4.17155 | 1489.756 | -69.607 | Collerson, Counsell, et al., 1965, 2 |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.787 | 237. | Domalski and Hearing, 1996 | See also Lee, Lien, et al., 1994.; AC |
3.081 | 236. | Domalski and Hearing, 1996 | AC |
4.0700 | 293.2 | Eykman, 1889 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
13.9 | 293.2 | Eykman, 1889 | DH |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
3.0808 | 268.73 | crystaline, I | liquid | Goates, Boerio-Goates, et al., 1987 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
11.5 | 268.73 | crystaline, I | liquid | Goates, Boerio-Goates, et al., 1987 | 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, 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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
RCD - Robert C. Dunbar
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
By formula: Br- + C7H8O = (Br- • C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.8 ± 1.8 | kcal/mol | IMRE | Paul and Kebarle, 1991 | gas phase; ΔGaff measured at 303 K, corrected to 423 K, ΔSaff taken as that of PhNO2..Br-; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 3.3 ± 1.0 | kcal/mol | IMRE | Paul and Kebarle, 1991 | gas phase; ΔGaff measured at 303 K, corrected to 423 K, ΔSaff taken as that of PhNO2..Br-; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.3 | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
C7H7O- + =
By formula: C7H7O- + H+ = C7H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 401.3 ± 3.1 | kcal/mol | G+TS | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between o-methoxyphenide and Me2NH.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 394.0 ± 3.0 | kcal/mol | IMRB | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between o-methoxyphenide and Me2NH.; B |
C7H7O- + =
By formula: C7H7O- + H+ = C7H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 398.3 ± 3.1 | kcal/mol | G+TS | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between HO- and m,p-methoxyphenide; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 391.0 ± 3.0 | kcal/mol | IMRB | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between HO- and m,p-methoxyphenide; B |
C7H7O- + =
By formula: C7H7O- + H+ = C7H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 401.7 ± 3.1 | kcal/mol | G+TS | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between o-OMe-phenide and Me2NH.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 394.0 ± 3.0 | kcal/mol | IMRB | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between o-OMe-phenide and Me2NH.; B |
By formula: Cl- + C7H8O = (Cl- • C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 7.30 | kcal/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
7.3 | 300. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
By formula: HI + C7H7IO = C7H8O + I2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -6.9 ± 1.2 | kcal/mol | Cm | Brennan and Ubbelohde, 1956 | gas phase; ALS |
By formula: (Li+ • C7H8O) + C7H8O = (Li+ • 2C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29.0 ± 0.9 | kcal/mol | CIDT | Amunugama and Rodgers, 2003 | RCD |
By formula: (Na+ • C7H8O) + C7H8O = (Na+ • 2C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 21.4 ± 0.6 | kcal/mol | CIDT | Amunugama and Rodgers, 2003 | RCD |
By formula: (Cs+ • C7H8O) + C7H8O = (Cs+ • 2C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.7 ± 0.9 | kcal/mol | CIDT | Amunugama and Rodgers, 2003 | RCD |
By formula: (Rb+ • C7H8O) + C7H8O = (Rb+ • 2C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.2 ± 0.8 | kcal/mol | CIDT | Amunugama and Rodgers, 2003 | RCD |
By formula: (K+ • C7H8O) + C7H8O = (K+ • 2C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.7 ± 0.6 | kcal/mol | CIDT | Amunugama and Rodgers, 2003 | RCD |
By formula: Li+ + C7H8O = (Li+ • C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 44.1 ± 4.5 | kcal/mol | CIDT | Amunugama and Rodgers, 2003 | RCD |
By formula: Na+ + C7H8O = (Na+ • C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 27.1 ± 2.0 | kcal/mol | CIDT | Amunugama and Rodgers, 2003 | RCD |
By formula: Cs+ + C7H8O = (Cs+ • C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.9 ± 1.2 | kcal/mol | CIDT | Amunugama and Rodgers, 2003 | RCD |
By formula: Rb+ + C7H8O = (Rb+ • C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.3 ± 1.0 | kcal/mol | CIDT | Amunugama and Rodgers, 2003 | RCD |
By formula: K+ + C7H8O = (K+ • C7H8O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.9 ± 0.7 | kcal/mol | CIDT | Amunugama and Rodgers, 2003 | RCD |
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, 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 |
---|---|---|---|
0.24 | V | N/A | |
0.24 | R | 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, 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
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
View reactions leading to C7H8O+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 8.20 ± 0.05 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 200.7 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 192.9 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
8.25 ± 0.03 | PI | Ponomarev, Arapov, et al., 1986 | LBLHLM |
~8.10 | PE | Klasinc, Kovac, et al., 1983 | LBLHLM |
8.24 | PE | Behan, Johnstone, et al., 1976 | LLK |
8.6 | EI | McLafferty, Bente, et al., 1973 | LLK |
8.20 ± 0.02 | PE | Maier and Turner, 1973 | LLK |
8.37 | CTS | Kobayashi, Kobayashi, et al., 1973 | LLK |
8.3 ± 0.1 | EI | Gilbert, Leach, et al., 1973 | LLK |
8.20 | EI | Cooks, Bertrand, et al., 1973 | LLK |
8.18 | CTS | Pitt, Carey, et al., 1972 | LLK |
8.8 ± 0.1 | EI | Gross, 1972 | LLK |
8.4 ± 0.1 | EI | Brown, 1970 | RDSH |
8.21 | PE | Dewar and Worley, 1969 | RDSH |
8.6 | EI | Williams, Cooks, et al., 1968 | RDSH |
8.22 ± 0.02 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
8.20 ± 0.02 | PI | Watanabe, 1957 | RDSH |
8.39 | PE | Klasinc, Kovac, et al., 1983 | Vertical value; LBLHLM |
8.45 | PE | Friege and Klessinger, 1979 | Vertical value; LLK |
8.42 | PE | Kobayashi, 1978 | Vertical value; LLK |
8.25 | PE | Benoit and Harrison, 1977 | Vertical value; LLK |
8.39 | PE | Kobayashi and Nagakura, 1974 | Vertical value; LLK |
8.46 | PE | Dewar, Ernstbrunner, et al., 1974 | Vertical value; LLK |
8.42 | PE | Bock and Wagner, 1972 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C5H5+ | 13.1 ± 0.1 | CH3+CO | PIPECO | Das, Gilman, et al., 1986 | LBLHLM |
C5H5+ | 13.5 | ? | EI | Harrison, Haynes, et al., 1965 | RDSH |
C6H5O+ | 11.70 ± 0.05 | CH3 | PI | Ponomarev, Arapov, et al., 1986 | LBLHLM |
C6H5O+ | 11.9 ± 0.1 | CH3 | PIPECO | Das, Gilman, et al., 1986 | LBLHLM |
C6H5O+ | 11.3 | CH3 | EI | McLafferty, Bente, et al., 1973 | LLK |
C6H5O+ | 11.8 ± 0.1 | CH3 | EI | Brown, 1970 | RDSH |
C6H5O+ | 11.9 ± 0.1 | CH3 | EI | Fisher, Palmer, et al., 1964 | RDSH |
C6H5O+ | 11.9 ± 0.1 | CH3 | EI | Tait, Shannon, et al., 1962 | RDSH |
C6H6+ | 10.85 ± 0.05 | CH2O | PI | Ziesel and Lifshitz, 1987 | LBLHLM |
C6H6+ | 11.4 ± 0.1 | CH2O | PIPECO | Das, Gilman, et al., 1986 | LBLHLM |
C6H6+ | 11.50 | HCHO | EI | Cooks, Bertrand, et al., 1973 | LLK |
C6H6+ | 11.6 ± 0.1 | HCHO | EI | Gross, 1972 | LLK |
C6H6+ | 11.3 ± 0.1 | CH2O | EI | Brown, 1970 | RDSH |
C6H6+ | 11.30 | ? | EI | Howe and Williams, 1969 | RDSH |
C6H7+ | 12.1 ± 0.1 | CHO | PIPECO | Das, Gilman, et al., 1986 | LBLHLM |
C6H7+ | 12.1 | CO+H? | EI | Harrison, Haynes, et al., 1965 | RDSH |
De-protonation reactions
C7H7O- + =
By formula: C7H7O- + H+ = C7H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 401.3 ± 3.1 | kcal/mol | G+TS | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between o-methoxyphenide and Me2NH.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 394.0 ± 3.0 | kcal/mol | IMRB | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between o-methoxyphenide and Me2NH.; B |
C7H7O- + =
By formula: C7H7O- + H+ = C7H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 398.3 ± 3.1 | kcal/mol | G+TS | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between HO- and m,p-methoxyphenide; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 391.0 ± 3.0 | kcal/mol | IMRB | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between HO- and m,p-methoxyphenide; B |
C7H7O- + =
By formula: C7H7O- + H+ = C7H8O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 401.7 ± 3.1 | kcal/mol | G+TS | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between o-OMe-phenide and Me2NH.; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 394.0 ± 3.0 | kcal/mol | IMRB | Dahlke and Kass, 1992 | gas phase; Acid: anisole. Between o-OMe-phenide and Me2NH.; 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, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Additional Data
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Download spectrum in JCAMP-DX format.
Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
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, 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 | NIST Mass Spectrometry Data Center, 1990. |
NIST MS number | 118514 |
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, 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 | ZB-1 | 100. | 891.69 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 110. | 893.73 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 120. | 895.86 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 130. | 897.86 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 140. | 900. | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 150. | 902.32 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 160. | 904.91 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 170. | 907.48 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 180. | 909.99 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 190. | 912.78 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Capillary | ZB-1 | 90. | 889.68 | Hoskovec, Grygarová, et al., 2005 | 30. m/0.32 mm/0.25 μm, He |
Packed | C78, Branched paraffin | 130. | 909.0 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
Capillary | SE-30 | 100. | 901.9 | Tudor, 1997 | 40. m/0.35 mm/0.35 μm |
Packed | OV-101 | 100. | 903.8 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 110. | 908.8 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 80. | 898.1 | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 90. | 901. | Righezza, Hassani, et al., 1996 | N2, Chromosorb G HP; Column length: 5. m |
Packed | OV-101 | 120. | 910.1 | Hassani and Meklati, 1992 | N2, Chromosorb G HP; Column length: 5. m |
Packed | C78, Branched paraffin | 130. | 909.4 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
Packed | Apolane | 130. | 911. | Dutoit, 1991 | Column length: 3.7 m |
Packed | Apolane | 150. | 928. | Evans and Haken, 1987 | He, Chromosorb G AW DCMS; Column length: 3.7 m |
Packed | Apolane | 150. | 928. | Haken and Vernon, 1986 | Chromosorb G AW DCMS; Column length: 3.7 m |
Packed | SE-30 | 180. | 927. | Oszczapowicz, Osek, et al., 1985 | N2, Chromosorb A AW; Column length: 3. m |
Capillary | SE-30 | 140. | 887. | Korhonen, 1984 | N2; Column length: 25. m; Column diameter: 0.3 mm |
Capillary | SE-30 | 160. | 880. | Korhonen, 1984 | N2; Column length: 25. m; Column diameter: 0.3 mm |
Capillary | SE-30 | 180. | 900. | Korhonen, 1984 | N2; Column length: 25. m; Column diameter: 0.3 mm |
Packed | SE-30 | 180. | 927. | Oszczapowicz, Osek, et al., 1984 | N2, Chromosorb W AW; Column length: 3. m |
Packed | SE-30 | 150. | 915. | Tiess, 1984 | Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m |
Packed | SE-30 | 100. | 916. | Winskowski, 1983 | Gaschrom Q; Column length: 2. m |
Packed | Apiezon L | 100. | 919. | Bogoslovsky, Anvaer, et al., 1978 | Chromatone N AW DNCS |
Packed | Apiezon L | 150. | 935. | Bogoslovsky, Anvaer, et al., 1978 | Chromatone N AW DNCS |
Packed | Apiezon L | 180. | 940. | Vernon and Edwards, 1975 | N2, Celite; Column length: 1. m |
Packed | SE-30 | 150. | 913. | Tibor and Anna, 1971 | N2, Chromosorb W-AW; Column length: 2. m |
Packed | SE-30 | 170. | 930. | Tibor and Anna, 1971 | N2, Chromosorb W-AW; Column length: 2. m |
Packed | Apiezon L | 130. | 930. | Wehrli and Kováts, 1959 | Celite; Column length: 2.25 m |
Kovats' RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Packed | Apiezon M | 923.6 | Jalali-Heravi and Garkani-Nejad, 1993 | Chromosorb W; Column length: 2. m; Program: not specified |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Carbowax 20M | 150. | 1340. | Haken and Vernon, 1986 | Chromosorb G AW DCMS; Column length: 3.7 m; Column diameter: 6.4 mm |
Capillary | OV-351 | 140. | 1375. | Korhonen, 1984 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 160. | 1373. | Korhonen, 1984 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Capillary | OV-351 | 180. | 1331. | Korhonen, 1984 | N2; Column length: 25. m; Column diameter: 0.32 mm |
Packed | PEG-20M | 160. | 1368.6 | Still and Whitehead, 1977 | N2, Chromosorb G; Column length: 3. m |
Packed | PEG-20M | 160. | 1368.6 | Still and Whitehead, 1977 | N2, Chromosorb G; Column length: 3. m |
Packed | PEG-20M | 150. | 1394. | Tibor and Anna, 1971 | N2, Chromosorb W-AW; Column length: 2. m |
Packed | PEG-20M | 170. | 1398. | Tibor and Anna, 1971 | N2, Chromosorb W-AW; Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 920. | Flamini, Tebano, et al., 2006 | 30. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C |
Capillary | Petrocol DH | 898.4 | Censullo, Jones, et al., 2003 | 50. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min |
Capillary | HP-5 | 918. | Ertugrul, Dural, et al., 2003 | 30. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C |
Capillary | DB-5 | 915. | Dallüge, van Stee, et al., 2002 | 30. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C |
Capillary | HP-5 | 923. | David, Scanlan, et al., 2000 | 50. m/0.32 mm/1.05 μm, He, 2. K/min; Tstart: 50. C; Tend: 290. C |
Capillary | DB-1 | 900.3 | Helmig, Klinger, et al., 1999 | 60. m/0.32 mm/1. μm, -50. C @ 2. min, 6. K/min; Tend: 175. C |
Capillary | OV-1 | 893.9 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
Capillary | SE-30 | 908. | Korhonen, 1984 | N2, 10. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 100. C |
Capillary | SE-30 | 907. | Korhonen, 1984 | N2, 2. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 100. C |
Capillary | SE-30 | 906. | Korhonen, 1984 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.3 mm; Tstart: 100. C |
Packed | SE-30 | 902. | van den Dool and Kratz, 1963 | Celite; Tstart: 75. C; Tend: 228. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-Wax | 1325. | Flamini, Tebano, et al., 2006 | 30. m/0.25 mm/0.25 μm, N2, 60. C @ 10. min, 5. K/min; Tend: 220. C |
Capillary | Supelcowax-10 | 1354. | Matiella and Hsieh, 1990 | 60. m/0.25 mm/0.25 μm, 40. C @ 5. min, 2. K/min, 175. C @ 20. min |
Capillary | PEG-20M | 1355.4 | Wang and Sun, 1987 | 25. m/0.26 mm/0.3 μm, 2. K/min; Tstart: 100. C; Tend: 200. C |
Capillary | PEG-20M | 1345.6 | Wang and Sun, 1987 | 25. m/0.26 mm/0.3 μm, 2. K/min; Tstart: 60. C; Tend: 200. C |
Capillary | PEG-20M | 1356.8 | Wang and Sun, 1987 | 25. m/0.26 mm/0.3 μm, 8. K/min; Tstart: 60. C; Tend: 200. C |
Capillary | PEG-20M | 1353.8 | Wang and Sun, 1985 | 2. K/min; Column length: 62. m; Column diameter: 0.27 mm; Tstart: 100. C |
Capillary | PEG-20M | 1348.2 | Wang and Sun, 1985 | 3. K/min; Column length: 62. m; Column diameter: 0.27 mm; Tstart: 70. C |
Capillary | PEG-20M | 1351.0 | Wang and Sun, 1985 | 4. K/min; Column length: 62. m; Column diameter: 0.27 mm; Tstart: 70. C |
Capillary | PEG-20M | 1348.0 | Wang and Sun, 1985 | 2. K/min; Column length: 62. m; Column diameter: 0.27 mm; Tstart: 80. C |
Capillary | PEG-20M | 1350.9 | Wang and Sun, 1985 | 2. K/min; Column length: 62. m; Column diameter: 0.27 mm; Tstart: 90. C |
Capillary | OV-351 | 1349. | Korhonen, 1984 | N2, 10. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C |
Capillary | OV-351 | 1342. | Korhonen, 1984 | N2, 2. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C |
Capillary | OV-351 | 1344. | Korhonen, 1984 | N2, 6. K/min; Column length: 25. m; Column diameter: 0.32 mm; Tstart: 100. C |
Packed | Carbowax 20M | 1341. | van den Dool and Kratz, 1963 | Celite 545, 4.6 K/min; Tstart: 75. C; Tend: 228. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 1355. | Bianchi, Cantoni, et al., 2007 | 30. m/0.25 mm/0.25 μm; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 220C(1min) |
Capillary | Supelcowax-10 | 1355. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
Capillary | Supelcowax-10 | 1355. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Packed | Apieson L | 140. | 956. | Hedin, Minyard, et al., 1967 | Nitrogen, Chromosorb W HMDS (60-80 mesh); Column length: 1.8 m |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | VF-5 MS | 918. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
Capillary | VF-5 MS | 921. | Leffingwell and Alford, 2011 | 60. m/0.32 mm/0.25 μm, Helium, 2. K/min, 260. C @ 28. min; Tstart: 30. C |
Capillary | Ultra-ALLOY-5 | 920. | Tsuge, Ohtan, et al., 2011 | 30. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min |
Capillary | ZB-5 | 918. | Harrison and Priest, 2009 | 30. m/0.25 mm/0.25 μm, Helium, 40. C @ 1. min, 6. K/min, 280. C @ 9. min |
Capillary | HP-5 | 918. | Isidorov and Jdanova, 2002 | 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tstart: 50. C; Tend: 200. C |
Capillary | DB-1 | 900. | Guy and Vernin, 1996 | He, 70. C @ 5. min, 3. K/min; Column length: 30. m; Column diameter: 0.25 mm; Tend: 300. C |
Capillary | OV-101 | 900. | Egolf and Jurs, 1993 | 2. K/min; Column length: 50. m; Column diameter: 0.22 mm; Tstart: 80. C; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Polydimethyl siloxane with 5 % Ph groups | 920. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | Polydimethyl siloxane with 5 % Ph groups | 922. | Robinson, Adams, et al., 2012 | Program: not specified |
Capillary | CP-Sil | 925. | Proffit, 2007 | 30. m/0.25 mm/0.25 μm, Helium; Program: 50 0C (3 min) 3 0C/min -> 100 0C 2.7 0C/min -> 140 0C 2.4 0C/min -> 180 0C 6 0C/min -> 250 0C |
Capillary | OV-101 | 910. | Ebrahimi and Hadjmohammadi, 2006 | Program: not specified |
Capillary | SE-30 | 900. | Vinogradov, 2004 | Program: not specified |
Capillary | HP-5 | 923.0 | David, Scanlan, et al., 2002 | 50. m/0.32 mm/1.05 μm, He; Program: not specified |
Capillary | Polydimethyl siloxane | 900. | Spanier, Shahidi, et al., 2001 | Program: not specified |
Capillary | RSL-150 | 896. | Buchbauer, Nikiforov, et al., 1994 | 60. m/0.32 mm/0.25 μm, He; Program: 30c (1.5min) => 20C/min => 55C => 6C/min => 200C(10min) |
Capillary | SE-30 | 900. | Lou, Liu, et al., 1993 | Column diameter: 0.25 mm; Program: not specified |
Capillary | SE-30 | 893. | Ibrahim and Suffet, 1988 | N2; Column length: 60. m; Column diameter: 0.32 mm; Program: 50C(8min) => 3C/min => 150C => 35C/min => 275C (10min) |
Capillary | OV-101 | 900. | Shibamoto, 1987 | Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 916. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | AT-Wax | 1310. | Kiss, Csoka, et al., 2011 | 60. m/0.25 mm/0.25 μm, Helium, 4. K/min; Tstart: 60. C; Tend: 280. C |
Capillary | CP-Wax 52CB | 1327. | Rohloff and Bones, 2005 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min; Tend: 220. C |
Capillary | CP-Wax 52CB | 1327. | Rohloff and Bones, 2005 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 1. min, 4. K/min; Tend: 220. C |
Capillary | Supelcowax-10 | 1336. | Wong and Lai, 1996 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 3. K/min, 200. C @ 30. min |
Capillary | Carbowax 20M | 1327. | Egolf and Jurs, 1993 | 2. K/min; Column length: 80. m; Column diameter: 0.2 mm; Tstart: 70. C; Tend: 170. C |
Packed | Carbowax 20M | 1358. | Stancher and Pertoldi, 1967 | Hydrogen, Gas-Chrom Z (80-100 mesh), 4. K/min; Column length: 2. m; Tstart: 65. C; Tend: 220. C |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Carbowax 20M | 1327. | Vinogradov, 2004 | Program: not specified |
Capillary | DB-Wax | 1306. | Caldentey, Daria Fumi, et al., 1998 | 30. m/0.25 mm/0.25 μm, He; Program: 25C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C |
Capillary | DB-Wax | 1340. | Peng, Yang, et al., 1991 | Program: not specified |
Capillary | Carbowax 20M | 1327. | Shibamoto, 1987 | Program: not specified |
Capillary | Superox 0.6; Carbowax 20M | 1330. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Superox 0.6; Carbowax 20M | 1341. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; 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, 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.
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Notes
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), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid IE (evaluated) Recommended ionization energy Pc Critical pressure T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition 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 ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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