Anisole

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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
Δfgas-16.24 ± 0.29kcal/molCcbFenwick, Harrop, et al., 1975Author was aware that data differs from previously reported values; ALS
Δfgas-18.33 ± 0.22kcal/molCcbLebedeva and Katin, 1972Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -19.6 ± 0.3 kcal/mol; ALS
Δfgas-16.9kcal/molCcbGray and Williams, 1959Private communication; ALS
Δfgas-17.9kcal/molN/ABadoche, 1941Value 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
38.829388.15Hales J.L., 1967GT
40.349408.15
42.299433.15
43.750453.15
45.170473.15
46.831498.15

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, 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 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
Δfliquid-27.43 ± 0.28kcal/molCcbFenwick, Harrop, et al., 1975Author was aware that data differs from previously reported values; ALS
Δfliquid-28.7 ± 0.2kcal/molCcbLebedeva and Katin, 1972ALS
Δfliquid-28.30kcal/molCcbBadoche, 1941Author's hf298_condensed=-31.02 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Δcliquid-904.187kcal/molCcbFenwick, Harrop, et al., 1975Author was aware that data differs from previously reported values; Corresponding Δfliquid = -27.431 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-902.9 ± 0.2kcal/molCcbLebedeva and Katin, 1972Corresponding Δfliquid = -28.7 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-903.32kcal/molCcbBadoche, 1941Author's hf298_condensed=-31.02 kcal/mol; Corresponding Δfliquid = -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
47.56298.15Fenwick, Harrop, et al., 1975, 2DH
49.90304.8Phillip, 1939DH
45.70297.2de Kolossowsky and Udowenko, 1933DH

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, 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 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
Tboil427.0 ± 0.9KAVGN/AAverage of 19 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus250. ± 40.KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Tc643. ± 4.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Pc41.4 ± 0.5atmAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
ρc2.93mol/lN/AWilson, Wilson, et al., 1996Uncertainty assigned by TRC = 0.092 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap11. ± 2.kcal/molAVGN/AAverage of 13 values; Individual data points

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
9.314426.8N/AMajer and Svoboda, 1985 
9.99397.N/AReich and Sanhueza, 1993Based on data from 382. to 429. K.; AC
10.0397.AStephenson and Malanowski, 1987Based on data from 382. to 437. K. See also Ambrose, Ellender, et al., 1976.; AC
9.32426.N/AAmbrose, Ellender, et al., 1976Based on data from 282. to 437. K.; AC
10.3 ± 0.02367.CHales, Lees, et al., 1967AC
10.0 ± 0.02382.CHales, Lees, et al., 1967AC
9.68 ± 0.02402.CHales, Lees, et al., 1967AC
9.30 ± 0.02427.CHales, Lees, et al., 1967AC
10.0397.N/Avon Terres, Gebert, et al., 1955Based 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 427.15.160.2787644.1Majer 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 437.264.171551489.756-69.607Collerson, Counsell, et al., 1965, 2

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.787237.Domalski and Hearing, 1996See also Lee, Lien, et al., 1994.; AC
3.081236.Domalski and Hearing, 1996AC
4.0700293.2Eykman, 1889DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
13.9293.2Eykman, 1889DH

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
3.0808268.73crystaline, IliquidGoates, Boerio-Goates, et al., 1987DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
11.5268.73crystaline, IliquidGoates, Boerio-Goates, et al., 1987DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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

Bromine anion + Anisole = (Bromine anion • Anisole)

By formula: Br- + C7H8O = (Br- • C7H8O)

Quantity Value Units Method Reference Comment
Δr11.8 ± 1.8kcal/molIMREPaul and Kebarle, 1991gas 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
Δr20.cal/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr3.3 ± 1.0kcal/molIMREPaul and Kebarle, 1991gas 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
3.3423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

C7H7O- + Hydrogen cation = Anisole

By formula: C7H7O- + H+ = C7H8O

Quantity Value Units Method Reference Comment
Δr401.3 ± 3.1kcal/molG+TSDahlke and Kass, 1992gas phase; Acid: anisole. Between o-methoxyphenide and Me2NH.; B
Quantity Value Units Method Reference Comment
Δr394.0 ± 3.0kcal/molIMRBDahlke and Kass, 1992gas phase; Acid: anisole. Between o-methoxyphenide and Me2NH.; B

C7H7O- + Hydrogen cation = Anisole

By formula: C7H7O- + H+ = C7H8O

Quantity Value Units Method Reference Comment
Δr398.3 ± 3.1kcal/molG+TSDahlke and Kass, 1992gas phase; Acid: anisole. Between HO- and m,p-methoxyphenide; B
Quantity Value Units Method Reference Comment
Δr391.0 ± 3.0kcal/molIMRBDahlke and Kass, 1992gas phase; Acid: anisole. Between HO- and m,p-methoxyphenide; B

C7H7O- + Hydrogen cation = Anisole

By formula: C7H7O- + H+ = C7H8O

Quantity Value Units Method Reference Comment
Δr401.7 ± 3.1kcal/molG+TSDahlke and Kass, 1992gas phase; Acid: anisole. Between o-OMe-phenide and Me2NH.; B
Quantity Value Units Method Reference Comment
Δr394.0 ± 3.0kcal/molIMRBDahlke and Kass, 1992gas phase; Acid: anisole. Between o-OMe-phenide and Me2NH.; B

Chlorine anion + Anisole = (Chlorine anion • Anisole)

By formula: Cl- + C7H8O = (Cl- • C7H8O)

Quantity Value Units Method Reference Comment
Δr7.30kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
7.3300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

Hydrogen iodide + p-Iodoanisole = Anisole + Iodine

By formula: HI + C7H7IO = C7H8O + I2

Quantity Value Units Method Reference Comment
Δr-6.9 ± 1.2kcal/molCmBrennan and Ubbelohde, 1956gas phase; ALS

(Lithium ion (1+) • Anisole) + Anisole = (Lithium ion (1+) • 2Anisole)

By formula: (Li+ • C7H8O) + C7H8O = (Li+ • 2C7H8O)

Quantity Value Units Method Reference Comment
Δr29.0 ± 0.9kcal/molCIDTAmunugama and Rodgers, 2003RCD

(Sodium ion (1+) • Anisole) + Anisole = (Sodium ion (1+) • 2Anisole)

By formula: (Na+ • C7H8O) + C7H8O = (Na+ • 2C7H8O)

Quantity Value Units Method Reference Comment
Δr21.4 ± 0.6kcal/molCIDTAmunugama and Rodgers, 2003RCD

(Cesium ion (1+) • Anisole) + Anisole = (Cesium ion (1+) • 2Anisole)

By formula: (Cs+ • C7H8O) + C7H8O = (Cs+ • 2C7H8O)

Quantity Value Units Method Reference Comment
Δr14.7 ± 0.9kcal/molCIDTAmunugama and Rodgers, 2003RCD

(Rubidium ion (1+) • Anisole) + Anisole = (Rubidium ion (1+) • 2Anisole)

By formula: (Rb+ • C7H8O) + C7H8O = (Rb+ • 2C7H8O)

Quantity Value Units Method Reference Comment
Δr15.2 ± 0.8kcal/molCIDTAmunugama and Rodgers, 2003RCD

(Potassium ion (1+) • Anisole) + Anisole = (Potassium ion (1+) • 2Anisole)

By formula: (K+ • C7H8O) + C7H8O = (K+ • 2C7H8O)

Quantity Value Units Method Reference Comment
Δr16.7 ± 0.6kcal/molCIDTAmunugama and Rodgers, 2003RCD

Lithium ion (1+) + Anisole = (Lithium ion (1+) • Anisole)

By formula: Li+ + C7H8O = (Li+ • C7H8O)

Quantity Value Units Method Reference Comment
Δr44.1 ± 4.5kcal/molCIDTAmunugama and Rodgers, 2003RCD

Sodium ion (1+) + Anisole = (Sodium ion (1+) • Anisole)

By formula: Na+ + C7H8O = (Na+ • C7H8O)

Quantity Value Units Method Reference Comment
Δr27.1 ± 2.0kcal/molCIDTAmunugama and Rodgers, 2003RCD

Cesium ion (1+) + Anisole = (Cesium ion (1+) • Anisole)

By formula: Cs+ + C7H8O = (Cs+ • C7H8O)

Quantity Value Units Method Reference Comment
Δr15.9 ± 1.2kcal/molCIDTAmunugama and Rodgers, 2003RCD

Rubidium ion (1+) + Anisole = (Rubidium ion (1+) • Anisole)

By formula: Rb+ + C7H8O = (Rb+ • C7H8O)

Quantity Value Units Method Reference Comment
Δr17.3 ± 1.0kcal/molCIDTAmunugama and Rodgers, 2003RCD

Potassium ion (1+) + Anisole = (Potassium ion (1+) • Anisole)

By formula: K+ + C7H8O = (K+ • C7H8O)

Quantity Value Units Method Reference Comment
Δr18.9 ± 0.7kcal/molCIDTAmunugama and Rodgers, 2003RCD

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference
0.24 VN/A
0.24 RN/A

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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 ± 0.05eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)200.7kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity192.9kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.25 ± 0.03PIPonomarev, Arapov, et al., 1986LBLHLM
~8.10PEKlasinc, Kovac, et al., 1983LBLHLM
8.24PEBehan, Johnstone, et al., 1976LLK
8.6EIMcLafferty, Bente, et al., 1973LLK
8.20 ± 0.02PEMaier and Turner, 1973LLK
8.37CTSKobayashi, Kobayashi, et al., 1973LLK
8.3 ± 0.1EIGilbert, Leach, et al., 1973LLK
8.20EICooks, Bertrand, et al., 1973LLK
8.18CTSPitt, Carey, et al., 1972LLK
8.8 ± 0.1EIGross, 1972LLK
8.4 ± 0.1EIBrown, 1970RDSH
8.21PEDewar and Worley, 1969RDSH
8.6EIWilliams, Cooks, et al., 1968RDSH
8.22 ± 0.02PIWatanabe, Nakayama, et al., 1962RDSH
8.20 ± 0.02PIWatanabe, 1957RDSH
8.39PEKlasinc, Kovac, et al., 1983Vertical value; LBLHLM
8.45PEFriege and Klessinger, 1979Vertical value; LLK
8.42PEKobayashi, 1978Vertical value; LLK
8.25PEBenoit and Harrison, 1977Vertical value; LLK
8.39PEKobayashi and Nagakura, 1974Vertical value; LLK
8.46PEDewar, Ernstbrunner, et al., 1974Vertical value; LLK
8.42PEBock and Wagner, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C5H5+13.1 ± 0.1CH3+COPIPECODas, Gilman, et al., 1986LBLHLM
C5H5+13.5?EIHarrison, Haynes, et al., 1965RDSH
C6H5O+11.70 ± 0.05CH3PIPonomarev, Arapov, et al., 1986LBLHLM
C6H5O+11.9 ± 0.1CH3PIPECODas, Gilman, et al., 1986LBLHLM
C6H5O+11.3CH3EIMcLafferty, Bente, et al., 1973LLK
C6H5O+11.8 ± 0.1CH3EIBrown, 1970RDSH
C6H5O+11.9 ± 0.1CH3EIFisher, Palmer, et al., 1964RDSH
C6H5O+11.9 ± 0.1CH3EITait, Shannon, et al., 1962RDSH
C6H6+10.85 ± 0.05CH2OPIZiesel and Lifshitz, 1987LBLHLM
C6H6+11.4 ± 0.1CH2OPIPECODas, Gilman, et al., 1986LBLHLM
C6H6+11.50HCHOEICooks, Bertrand, et al., 1973LLK
C6H6+11.6 ± 0.1HCHOEIGross, 1972LLK
C6H6+11.3 ± 0.1CH2OEIBrown, 1970RDSH
C6H6+11.30?EIHowe and Williams, 1969RDSH
C6H7+12.1 ± 0.1CHOPIPECODas, Gilman, et al., 1986LBLHLM
C6H7+12.1CO+H?EIHarrison, Haynes, et al., 1965RDSH

De-protonation reactions

C7H7O- + Hydrogen cation = Anisole

By formula: C7H7O- + H+ = C7H8O

Quantity Value Units Method Reference Comment
Δr401.3 ± 3.1kcal/molG+TSDahlke and Kass, 1992gas phase; Acid: anisole. Between o-methoxyphenide and Me2NH.; B
Quantity Value Units Method Reference Comment
Δr394.0 ± 3.0kcal/molIMRBDahlke and Kass, 1992gas phase; Acid: anisole. Between o-methoxyphenide and Me2NH.; B

C7H7O- + Hydrogen cation = Anisole

By formula: C7H7O- + H+ = C7H8O

Quantity Value Units Method Reference Comment
Δr398.3 ± 3.1kcal/molG+TSDahlke and Kass, 1992gas phase; Acid: anisole. Between HO- and m,p-methoxyphenide; B
Quantity Value Units Method Reference Comment
Δr391.0 ± 3.0kcal/molIMRBDahlke and Kass, 1992gas phase; Acid: anisole. Between HO- and m,p-methoxyphenide; B

C7H7O- + Hydrogen cation = Anisole

By formula: C7H7O- + H+ = C7H8O

Quantity Value Units Method Reference Comment
Δr401.7 ± 3.1kcal/molG+TSDahlke and Kass, 1992gas phase; Acid: anisole. Between o-OMe-phenide and Me2NH.; B
Quantity Value Units Method Reference Comment
Δr394.0 ± 3.0kcal/molIMRBDahlke and Kass, 1992gas phase; Acid: anisole. Between o-OMe-phenide and Me2NH.; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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
RCD - Robert C. Dunbar

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

Bromine anion + Anisole = (Bromine anion • Anisole)

By formula: Br- + C7H8O = (Br- • C7H8O)

Quantity Value Units Method Reference Comment
Δr11.8 ± 1.8kcal/molIMREPaul and Kebarle, 1991gas 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
Δr20.cal/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr3.3 ± 1.0kcal/molIMREPaul and Kebarle, 1991gas 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
3.3423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

Chlorine anion + Anisole = (Chlorine anion • Anisole)

By formula: Cl- + C7H8O = (Cl- • C7H8O)

Quantity Value Units Method Reference Comment
Δr7.30kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
7.3300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

Cesium ion (1+) + Anisole = (Cesium ion (1+) • Anisole)

By formula: Cs+ + C7H8O = (Cs+ • C7H8O)

Quantity Value Units Method Reference Comment
Δr15.9 ± 1.2kcal/molCIDTAmunugama and Rodgers, 2003RCD

(Cesium ion (1+) • Anisole) + Anisole = (Cesium ion (1+) • 2Anisole)

By formula: (Cs+ • C7H8O) + C7H8O = (Cs+ • 2C7H8O)

Quantity Value Units Method Reference Comment
Δr14.7 ± 0.9kcal/molCIDTAmunugama and Rodgers, 2003RCD

Potassium ion (1+) + Anisole = (Potassium ion (1+) • Anisole)

By formula: K+ + C7H8O = (K+ • C7H8O)

Quantity Value Units Method Reference Comment
Δr18.9 ± 0.7kcal/molCIDTAmunugama and Rodgers, 2003RCD

(Potassium ion (1+) • Anisole) + Anisole = (Potassium ion (1+) • 2Anisole)

By formula: (K+ • C7H8O) + C7H8O = (K+ • 2C7H8O)

Quantity Value Units Method Reference Comment
Δr16.7 ± 0.6kcal/molCIDTAmunugama and Rodgers, 2003RCD

Lithium ion (1+) + Anisole = (Lithium ion (1+) • Anisole)

By formula: Li+ + C7H8O = (Li+ • C7H8O)

Quantity Value Units Method Reference Comment
Δr44.1 ± 4.5kcal/molCIDTAmunugama and Rodgers, 2003RCD

(Lithium ion (1+) • Anisole) + Anisole = (Lithium ion (1+) • 2Anisole)

By formula: (Li+ • C7H8O) + C7H8O = (Li+ • 2C7H8O)

Quantity Value Units Method Reference Comment
Δr29.0 ± 0.9kcal/molCIDTAmunugama and Rodgers, 2003RCD

Sodium ion (1+) + Anisole = (Sodium ion (1+) • Anisole)

By formula: Na+ + C7H8O = (Na+ • C7H8O)

Quantity Value Units Method Reference Comment
Δr27.1 ± 2.0kcal/molCIDTAmunugama and Rodgers, 2003RCD

(Sodium ion (1+) • Anisole) + Anisole = (Sodium ion (1+) • 2Anisole)

By formula: (Na+ • C7H8O) + C7H8O = (Na+ • 2C7H8O)

Quantity Value Units Method Reference Comment
Δr21.4 ± 0.6kcal/molCIDTAmunugama and Rodgers, 2003RCD

Rubidium ion (1+) + Anisole = (Rubidium ion (1+) • Anisole)

By formula: Rb+ + C7H8O = (Rb+ • C7H8O)

Quantity Value Units Method Reference Comment
Δr17.3 ± 1.0kcal/molCIDTAmunugama and Rodgers, 2003RCD

(Rubidium ion (1+) • Anisole) + Anisole = (Rubidium ion (1+) • 2Anisole)

By formula: (Rb+ • C7H8O) + C7H8O = (Rb+ • 2C7H8O)

Quantity Value Units Method Reference Comment
Δr15.2 ± 0.8kcal/molCIDTAmunugama and Rodgers, 2003RCD

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), 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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IR spectrum
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Additional Data

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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

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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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Mass spectrum
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Additional Data

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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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Fenwick, Harrop, et al., 1975
Fenwick, J.O.; Harrop, D.; Head, A.J., Thermodynamic properties of organic oxygen compounds. 41. Enthalpies of formation of eight ethers, J. Chem. Thermodyn., 1975, 7, 943-954. [all data]

Lebedeva and Katin, 1972
Lebedeva, N.D.; Katin, Yu.A., Heats of combustion of certain monosubstituted benzenes, Russ. J. Phys. Chem. (Engl. Transl.), 1972, 46, 1088. [all data]

Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P., Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]

Gray and Williams, 1959
Gray, P.; Williams, A., Chemistry of free radicals containing oxygen. Part 3.- Thermochemistry and reactivity of the higher alkoxyl radicals RO·, Trans. Faraday Soc., 1959, 55, 760-777. [all data]

Badoche, 1941
Badoche, M., No 19. - Chaleurs de combustion du phenol, du-m-cresol et del leurs ethers; par M. Marius BADOCHE., Bull. Soc. Chim. Fr., 1941, 8, 212-220. [all data]

Hales J.L., 1967
Hales J.L., Thermodynamic properties of organic oxygen compounds. Part 18. Vapor heat capacities and heats of vaporization of ethyl ketone, ethyl propyl ketone, methyl isopropyl ketone, and methyl phenyl ether, Trans. Faraday Soc., 1967, 63, 1876-1879. [all data]

Fenwick, Harrop, et al., 1975, 2
Fenwick, J.O.; Harrop, D.; Head, A.J., Thermodynamic properties of organic oxygen compounds. 41. Enthalpies of formation of eight ethers, J. Chem. Thermodynam., 1975, 7, 944-954. [all data]

Phillip, 1939
Phillip, N.M., Adiabatic and isothermal compressibilities of liquids, Proc. Indian Acad. Sci., 1939, A9, 109-120. [all data]

de Kolossowsky and Udowenko, 1933
de Kolossowsky, N.A.; Udowenko, W.W., Mesure des chaleurs specifique moleculaires de quelques liquides, Compt. rend., 1933, 197, 519-520. [all data]

Wilson, Wilson, et al., 1996
Wilson, L.C.; Wilson, H.L.; Wilding, W.V.; Wilson, G.M., Critical Point Measurements for Fourteen Compounds by a Static Method and a Flow Method, J. Chem. Eng. Data, 1996, 41, 1252-4. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Reich and Sanhueza, 1993
Reich, Ricardo; Sanhueza, Vilma, Vapor-liquid equilibria for .alpha.-pinene or .beta.-pinene with anisole, J. Chem. Eng. Data, 1993, 38, 3, 341-343, https://doi.org/10.1021/je00011a001 . [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]

Ambrose, Ellender, et al., 1976
Ambrose, D.; Ellender, J.H.; Sprake, C.H.S.; Townsend, R., Thermodynamic properties of organic oxygen compounds XLIII. Vapour pressures of some ethers, The Journal of Chemical Thermodynamics, 1976, 8, 2, 165-178, https://doi.org/10.1016/0021-9614(76)90090-2 . [all data]

Hales, Lees, et al., 1967
Hales, J.L.; Lees, E.B.; Ruxton, D.J., Thermodynamic properties of organic oxygen compounds. Part 18.-Vapour heat capacities and heats of vaporization of ethyl ketone, ethyl propyl ketone, methyl isopropyl ketone, and methyl phenyl ether, Trans. Faraday Soc., 1967, 63, 1876. [all data]

von Terres, Gebert, et al., 1955
von Terres, E.; Gebert, F.; Hulsemann, H.; Petereit, H.; Toepsch, H.; Ruppert, W., Brennst.-Chem., 1955, 36, 272. [all data]

Collerson, Counsell, et al., 1965
Collerson, R.R.; Counsell, J.F.; Handley, R.; Martin, J.F.; Sprake, C.H.S., 677. Thermodynamic properties of organic oxygen compounds. Part XV. Purification and vapour pressures of some ketones and ethers, J. Chem. Soc., 1965, 3697, https://doi.org/10.1039/jr9650003697 . [all data]

Collerson, Counsell, et al., 1965, 2
Collerson, R.R.; Counsell, J.F.; Handley, R.; Martin, J.F.; Sprake, C.H.S., Thermodynamic Properties of Organic Oxygen Compounds. Part XV. Purification and Vapour Pressures of Some Ketones and Ethers, J. Chem. Soc., 1965, 3697-3700, https://doi.org/10.1039/jr9650003697 . [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]

Lee, Lien, et al., 1994
Lee, Ming-Jer; Lien, Pei-Jung; Huang, Wen-Kuo, Solid-Liquid Equilibria for Binary Mixtures Containing Cresols, Ethylenediamine, and Anisole, Ind. Eng. Chem. Res., 1994, 33, 11, 2853-2858, https://doi.org/10.1021/ie00035a040 . [all data]

Eykman, 1889
Eykman, J.F., Zur kryoskopischen Molekulargewichtsbestimmung, Z. Physik. Chem., 1889, 4, 497-519. [all data]

Goates, Boerio-Goates, et al., 1987
Goates, J.R.; Boerio-Goates, J.; Goates, S.R.; Ott, J.B., (Solid + liquid) phase equilibria for (N,N-dimethylacetamide + tetrachloromethane): enthalpies of melting of pure components and enthalpies for formation of molecular addition compounds from phase equilibria, J. Chem. Thermodynam., 1987, 19, 103-107. [all data]

Paul and Kebarle, 1991
Paul, G.J.C.; Kebarle, P., Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-, J. Am. Chem. Soc., 1991, 113, 4, 1148, https://doi.org/10.1021/ja00004a014 . [all data]

Dahlke and Kass, 1992
Dahlke, G.D.; Kass, S.R., The Ortho-dehydrophenoxy Anion, Int. J. Mass Spectrom. Ion Proc., 1992, 117, 633, https://doi.org/10.1016/0168-1176(92)80117-J . [all data]

French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P., Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-, Can. J. Chem., 1982, 60, 1907. [all data]

Brennan and Ubbelohde, 1956
Brennan, D.; Ubbelohde, A.R., A thermochemical evaluation of bond strengths in some carbon compounds. Part IV. Bond-strength differences based on the reaction: RI + HI = RH + I2, where R = p-methoxyphenyl and cyclohexyl, J. Chem. Soc., 1956, 3011-3016. [all data]

Amunugama and Rodgers, 2003
Amunugama, R.; Rodgers, M.T., Influence of substituents on cation-pi interactions - 5. Absolute binding energies of alkali metal cation-anisole complexes determined by threshold collision-induced dissociation and theoretical studies, Int. J. Mass Spectrom., 2003, 222, 1-3, 431, https://doi.org/10.1016/S1387-3806(02)00945-4 . [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]

Ponomarev, Arapov, et al., 1986
Ponomarev, D.A.; Arapov, O.V.; Sergeev, Y.L.; Chistyakov, A.B., [Title unavailable], Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol., 1986, 29, 107. [all data]

Klasinc, Kovac, et al., 1983
Klasinc, L.; Kovac, B.; Gusten, H., Photoelectron spectra of acenes. Electronic structure and substituent effects, Pure Appl. Chem., 1983, 55, 289. [all data]

Behan, Johnstone, et al., 1976
Behan, J.M.; Johnstone, R.A.W.; Bentley, T.W., An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes, Org. Mass Spectrom., 1976, 11, 207. [all data]

McLafferty, Bente, et al., 1973
McLafferty, F.W.; Bente, P.F., III; Kornfeld, R.; Tsai, S.-C.; Howe, I., Collisional activation spectra of organic ions, J. Am. Chem. Soc., 1973, 95, 2120. [all data]

Maier and Turner, 1973
Maier, J.P.; Turner, D.W., Steric inhibition of resonance studied by molecular photoelectron spectroscopy Part 3. Anilines, Phenols and Related Compounds, J. Chem. Soc. Faraday Trans. 2, 1973, 69, 521. [all data]

Kobayashi, Kobayashi, et al., 1973
Kobayashi, H.; Kobayashi, M.; Kaizu, Y., Molecular complexes of arenetricarbonylchromium, Bull. Chem. Soc. Jpn., 1973, 46, 3109. [all data]

Gilbert, Leach, et al., 1973
Gilbert, J.R.; Leach, W.P.; Miller, J.R., Ionisation appearance potential measurements in arene chromium tricarbonyls, J. Organomet. Chem., 1973, 49, 219. [all data]

Cooks, Bertrand, et al., 1973
Cooks, R.G.; Bertrand, M.; Beynon, J.H.; Rennekamp, M.E.; Setser, D.W., Energy partitioning data as an ion structure probe. Substituted anisoles, J. Am. Chem. Soc., 1973, 95, 1732. [all data]

Pitt, Carey, et al., 1972
Pitt, C.G.; Carey, R.N.; Toren, E.C., Nature of the electronic interactions in aryl-substituted polysilanes, J. Am. Chem. Soc., 1972, 94, 3806. [all data]

Gross, 1972
Gross, M.L., Ion cyclotron resonance spectrometry. A means of evaluating 'kinetic shifts', Org. Mass Spectrom., 1972, 6, 827. [all data]

Brown, 1970
Brown, P., Kinetic studies in mass spectrometry. VIII. Competing [M-CH3] and [M-CH2O] reactions in substituted anisoles. Approximate activation energies from ionization appearance potentials, Org. Mass Spectrom., 1970, 4, 519. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [all data]

Williams, Cooks, et al., 1968
Williams, D.H.; Cooks, R.G.; Howe, I., Studies in mass spectrometry. XXXI. A comparison of reaction rates in common ions generated via fragmentation and direct ionization, J. Am. Chem. Soc., 1968, 90, 6759. [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]

Watanabe, 1957
Watanabe, K., Ionization potentials of some molecules, J. Chem. Phys., 1957, 26, 542. [all data]

Friege and Klessinger, 1979
Friege, H.; Klessinger, M., Elektronenstruktur von Alkyl-aryl- und Alkyl-vinyl-ethern, Chem. Ber., 1979, 112, 1614. [all data]

Kobayashi, 1978
Kobayashi, T., A simple general tendency in photoelectron angular distributions of some monosubstituted benzenes, Phys. Lett., 1978, 69, 105. [all data]

Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G., Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules, J. Am. Chem. Soc., 1977, 99, 3980. [all data]

Kobayashi and Nagakura, 1974
Kobayashi, T.; Nagakura, S., Photoelectron spectra of substituted benzenes, Bull. Chem. Soc. Jpn., 1974, 47, 2563. [all data]

Dewar, Ernstbrunner, et al., 1974
Dewar, P.S.; Ernstbrunner, E.; Gilmore, J.R.; Godfrey, M.; Mellor, J.M., Conformational analysis of alkyl aryl ethers and alkyl aryl sulphides by photoelectron spectroscopy, Tetrahedron, 1974, 30, 2455. [all data]

Bock and Wagner, 1972
Bock, H.; Wagner, G., Electron lone pairs in organic sulfides and disulfides, Angew. Chem. Int. Ed. Engl., 1972, 11, 119. [all data]

Das, Gilman, et al., 1986
Das, P.R.; Gilman, J.P.; Meisels, G.G., Unimolecular decomposition of energy-selected anisole ions. Breakdown graph and metastable decay rates, Int. J. Mass Spectrom. Ion Processes, 1986, 68, 155. [all data]

Harrison, Haynes, et al., 1965
Harrison, A.G.; Haynes, P.; McLean, S.; Meyer, F., The mass spectra of methyl-substituted cyclopentadienes, J. Am. Chem. Soc., 1965, 87, 5099. [all data]

Fisher, Palmer, et al., 1964
Fisher, I.P.; Palmer, T.F.; Lossing, F.P., The vertical ionization potentials of phenyl and phenoxy radicals, J. Am. Chem. Soc., 1964, 86, 2741. [all data]

Tait, Shannon, et al., 1962
Tait, J.M.S.; Shannon, T.W.; Harrison, A.G., The structure of substituted C7 ions from benzyl derivatives at the appearance potential threshold, J. Am. Chem. Soc., 1962, 84, 4. [all data]

Ziesel and Lifshitz, 1987
Ziesel, J.P.; Lifshitz, C., Time-dependent mass spectra and breakdown graphs. 10. Dissociative photoionization of anisole, Chem. Phys., 1987, 117, 227. [all data]

Howe and Williams, 1969
Howe, I.; Williams, D.H., Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes, J. Am. Chem. Soc., 1969, 91, 7137. [all data]


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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), References