Benzaldehyde
- Formula: C7H6O
- Molecular weight: 106.1219
- IUPAC Standard InChIKey: HUMNYLRZRPPJDN-UHFFFAOYSA-N
- CAS Registry Number: 100-52-7
- 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: Artificial Almond Oil; Benzaldehyde FFC; Benzenecarbonal; Benzenecarboxaldehyde; Benzoic aldehyde; Phenylmethanal; Almond artificial essential oil; Phenylmethanal benzenecarboxaldehyde; NCI-C56133; Oil of Bitter Almond; Artificial essential oil of almond; Benzene carbaldehyde; NA 1989; Artifical essential oil of almond; Artificial bitter almond oil; Benzenemethylal; Benzoyl hydride; Ethereal oil of bitter almonds; Benzylaldehyde; NSC 7917; Benzyaldehyde
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Gas phase thermochemistry data
Go To: Top, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -8.80 ± 0.72 | kcal/mol | Ccb | Ambrose, Connett, et al., 1975 | ALS |
ΔfH°gas | -7.950 | kcal/mol | Cm | Kudchadker and Kudchadker, 1975 | ALS |
ΔfH°gas | -8.90 ± 0.22 | kcal/mol | Ccb | Lebedeva and Katin, 1972 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = -8.0 ± 0.4 kcal/mol; ALS |
ΔfH°gas | -8.9 ± 1.0 | kcal/mol | Eqk | Solly and Benson, 1971 | ALS |
ΔfH°gas | -9.66 | kcal/mol | N/A | Landrieu, Baylocq, et al., 1929 | Value computed using ΔfHliquid° value of -86.2 kj/mol from Landrieu, Baylocq, et al., 1929 and ΔvapH° value of 45.9 kj/mol from Lebedeva and Katin, 1972.; DRB |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
24.57 | 273.15 | Ambrose D., 1975 | Selected entropy values agree with the observed ones within experimental error. Entropies obtained from other statistical calculations [ Sarin V.N., 1973, Kudchadker S.A., 1975] differ substantially from experimental values.; GT |
26.70 | 298.15 | ||
26.84 | 300. | ||
35.01 | 400. | ||
41.92 | 500. | ||
47.47 | 600. | ||
51.91 | 700. | ||
55.50 | 800. | ||
58.46 | 900. | ||
60.95 | 1000. | ||
63.00 | 1100. | ||
64.77 | 1200. | ||
66.28 | 1300. | ||
67.57 | 1400. | ||
68.67 | 1500. |
Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 452. ± 7. | K | AVG | N/A | Average of 13 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 247. | K | N/A | Buckingham and Donaghy, 1982 | BS |
Tfus | 216.65 | K | N/A | Biltz, Fischer, et al., 1930 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 217.55 | K | N/A | Timmermans, 1921 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 216.25 | K | N/A | Timmermans, 1921 | Uncertainty assigned by TRC = 0.6 K; TRC |
Tfus | 259.7 | K | N/A | Altschul and Von Schneider, 1895 | Uncertainty assigned by TRC = 0.5 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 216.02 | K | N/A | Ambrose, Connett, et al., 1975, 2 | Uncertainty assigned by TRC = 0.02 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 690. | K | N/A | Anselme and Teja, 1990 | Uncertainty assigned by TRC = 20. K; Tc > 690 K, which was observed with decomposition; TRC |
Tc | 695. | K | N/A | Ambrose, Connett, et al., 1975, 2 | Uncertainty assigned by TRC = 5. K; Visual, Decomp, VPX; TRC |
Tc | 625.15 | K | N/A | Glaser and Ruland, 1957 | Uncertainty assigned by TRC = 3. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 45.89 | atm | N/A | Ambrose, Connett, et al., 1975, 2 | Uncertainty assigned by TRC = 0.4585 atm; Visual, Decomp, VPX; TRC |
Pc | 21.5000 | atm | N/A | Glaser and Ruland, 1957 | Uncertainty assigned by TRC = 3.0000 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 11. ± 1. | kcal/mol | AVG | N/A | Average of 7 values; Individual data points |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
335.2 | 0.013 | Weast and Grasselli, 1989 | BS |
452. | 0.988 | Buckingham and Donaghy, 1982 | BS |
335. | 0.013 | Buckingham and Donaghy, 1982 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
11.8 | 363. | A | Stephenson and Malanowski, 1987 | Based on data from 348. to 452. K.; AC |
10.5 | 424. | A | Stephenson and Malanowski, 1987 | Based on data from 409. to 481. K.; AC |
11.6 | 326. | A | Stephenson and Malanowski, 1987 | Based on data from 311. to 376. K.; AC |
10.9 | 385. | A | Stephenson and Malanowski, 1987 | Based on data from 370. to 475. K.; AC |
10.0 | 480. | A | Stephenson and Malanowski, 1987 | Based on data from 465. to 541. K.; AC |
9.70 | 544. | A | Stephenson and Malanowski, 1987 | Based on data from 529. to 599. K.; AC |
11.2 | 288. | A,BG | Stephenson and Malanowski, 1987 | Based on data from 273. to 373. K. See also De Maré, Lehman, et al., 1973.; AC |
12.0 | 311. | V | Ambrose, Connett, et al., 1975 | ALS |
10.2 | 452. | EB | Ambrose, Connett, et al., 1975 | Based on data from 311. to 404. K.; AC |
13.0 | 314. | N/A | Stull, 1947 | Based on data from 299. to 452. 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 |
---|---|---|---|---|---|
273.14 to 322.06 | 5.20925 | 2337.539 | -5.103 | De Maré, Lehman, et al., 1973 | Coefficents calculated by NIST from author's data. |
299.4 to 452. | 3.87081 | 1380.729 | -94.98 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.228 | 216.02 | Ambrose, Connett, et al., 1975 | DH |
2.23 | 216. | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
10.31 | 216.02 | Ambrose, Connett, et al., 1975 | DH |
Henry's Law data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled 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 |
---|---|---|---|---|
39. | 4800. | L | N/A | |
42. | 4600. | M | N/A | The data from Table 1 by missing citation was used to redo the regression analysis. The data for acetone in their Table 2 is wrong. |
37. | 5100. | M | N/A | missing citation list effective values that take into account hydration of the aldehydes: kH = ([RCHO] + [RCH(OH)2]) / p(RCHO) |
36. | X | N/A | Value given here as quoted by missing citation. | |
36. | V | N/A |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Ion clustering data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
MM - Michael M. Meot-Ner (Mautner)
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
B - John E. Bartmess
View reactions leading to C7H6O+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.50 ± 0.08 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 199.3 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 191.7 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
0.4293 ± 0.0087 | ECD | Wentworth, Kao, et al., 1975 | B |
0.421 ± 0.010 | ECD | Wentworth and Chen, 1967 | B |
0.390 ± 0.050 | ECD | Zlatkis, Lee, et al., 1983 | B |
Proton affinity at 298K
Proton affinity (kcal/mol) | Reference | Comment |
---|---|---|
198.8 ± 0.31 | Fernandez, Jennings, et al., 1989 | T = 573 - 725K; Reference Sprot(C2H5)2O = 17.0 J/mol K in Hunter and Lias, 1998 needs to be re-evaluated. Using Sprot(C6H5CHO) = 2 J/mol K from Hunter and Lias, 1998, this measurement yields Sprot((C2H5)2O = 8 J/mol K.; MM |
Gas basicity at 298K
Gas basicity (review) (kcal/mol) | Reference | Comment |
---|---|---|
191.8 ± 0.81 | Fernandez, Jennings, et al., 1989 | T = 573 - 725K; Reference Sprot(C2H5)2O = 17.0 J/mol K in Hunter and Lias, 1998 needs to be re-evaluated. Using Sprot(C6H5CHO) = 2 J/mol K from Hunter and Lias, 1998, this measurement yields Sprot((C2H5)2O = 8 J/mol K.; MM |
Protonation entropy at 298K
Protonation entropy (cal/mol*K) | Reference | Comment |
---|---|---|
2.6 | Fernandez, Jennings, et al., 1989 | T = 573 - 725K; Reference Sprot(C2H5)2O = 17.0 J/mol K in Hunter and Lias, 1998 needs to be re-evaluated. Using Sprot(C6H5CHO) = 2 J/mol K from Hunter and Lias, 1998, this measurement yields Sprot((C2H5)2O = 8 J/mol K.; MM |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
~9.35 | PE | Klasinc, Kovac, et al., 1983 | LBLHLM |
9.49 | PI | McLoughlin and Traeger, 1979 | LLK |
9.65 | EI | Elder, Beynon, et al., 1976 | LLK |
9.49 | PE | Behan, Johnstone, et al., 1976 | LLK |
9.40 | PE | Rabalais and Colton, 1973 | LLK |
9.74 | EI | Benoit, 1973 | LLK |
9.50 ± 0.02 | PI | Iskakov and Potapov, 1971 | LLK |
9.53 ± 0.03 | EI | Bock, Alt, et al., 1969 | RDSH |
9.53 ± 0.03 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
9.6 | PI | Terenin, 1961 | RDSH |
9.51 ± 0.02 | PI | Watanabe, 1957 | RDSH |
9.60 ± 0.02 | PI | Vilesov and Terenin, 1957 | RDSH |
9.71 | PE | Gal, Geribaldi, et al., 1985 | Vertical value; LBLHLM |
9.57 | PE | Klasinc, Kovac, et al., 1983 | Vertical value; LBLHLM |
9.54 | PE | Benoit and Harrison, 1977 | Vertical value; LLK |
10.0 | PE | Rao, 1975 | Vertical value; LLK |
9.80 | PE | Baker, May, et al., 1968 | Vertical value; RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CHO+ | 13.67 ± 0.13 | ? | EI | Reed and Thornley, 1958 | RDSH |
C6H5+ | 14.11 | CO+H | EI | Benoit, 1973 | LLK |
C6H5+ | 13.51 ± 0.12 | CHO? | EI | Reed and Thornley, 1958 | RDSH |
C7H5O+ | 9.93 | H | PI | McLoughlin and Traeger, 1979 | LLK |
C7H5O+ | 11.11 | H | EI | Elder, Beynon, et al., 1976 | LLK |
C7H5O+ | 11.26 | H | EI | Benoit, 1973 | LLK |
C7H5O+ | 10.99 | H | EI | Howe and Williams, 1969 | RDSH |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: 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: Br- + C7H6O = (Br- • C7H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.2 | kcal/mol | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
4.7 | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated |
By formula: NO- + C7H6O = (NO- • C7H6O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 43.7 | kcal/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978 |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ambrose, Connett, et al., 1975
Ambrose, D.; Connett, J.E.; Green, J.H.S.; Hales, J.L.; Head, A.J.; Martin, J.F.,
Thermodynamic properties of organic oxygen compounds. 42. Physical and thermodynamic properties of benzaldehyde,
J. Chem. Thermodyn., 1975, 7, 1143-1157. [all data]
Kudchadker and Kudchadker, 1975
Kudchadker, S.A.; Kudchadker, A.P.,
Thermodynamic properties of oxygen compounds. III. Benzaldehyde and furfural (2-furaldehyde),
Ber. Bunsenges. Phys. Chem., 1975, 12, 432-437. [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]
Solly and Benson, 1971
Solly, R.K.; Benson, S.W.,
Thermochemistry of the reaction of benzaldehyde with iodine. The enthalpy of formation of benzaldehyde and benzoyl iodide,
J. Chem. Thermodyn., 1971, 3, 203-209. [all data]
Landrieu, Baylocq, et al., 1929
Landrieu, P.; Baylocq, F.; Johnson, J.R.,
Etude thermochimique dans la serie furanique,
Bull. Soc. Chim. France, 1929, 45, 36-49. [all data]
Ambrose D., 1975
Ambrose D.,
Thermodynamic properties of organic oxygen compounds. 42. Physical and thermodynamic properties of benzaldehyde,
J. Chem. Thermodyn., 1975, 7, 1143-1157. [all data]
Sarin V.N., 1973
Sarin V.N.,
Thermodynamic properties in the gaseous state of certain monosubstituted benzenes,
Thermochim. Acta, 1973, 6, 39-46. [all data]
Kudchadker S.A., 1975
Kudchadker S.A.,
Thermodynamic properties of oxygen compounds. III. Benzaldehyde and furfural (2-furaldehyde),
Thermochim. Acta, 1975, 12, 432-437. [all data]
Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M.,
Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]
Biltz, Fischer, et al., 1930
Biltz, W.; Fischer, W.; Wunnenberg, E.,
Molecular and Atomic Volumes. The Volume Requirements of Crystalline Organic Compounds and Low Temperatures,
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Timmermans, 1921
Timmermans, J.,
The Freezing Points of Organic Substances IV. New Exp. Determinations,
Bull. Soc. Chim. Belg., 1921, 30, 62. [all data]
Altschul and Von Schneider, 1895
Altschul, M.; Von Schneider, B.,
Freezing points of some organic fluids,
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Ambrose, Connett, et al., 1975, 2
Ambrose, D.; Connett, J.E.; Green, J.H.S.; Hales, J.L.; Head, A.J.; Martin, J.F.,
Thermodynamic properties of organic oxygen compounds 42. Physical and thermodynamic properties of benzaldehyde,
J. Chem. Thermodyn., 1975, 7, 1143. [all data]
Anselme and Teja, 1990
Anselme, M.J.; Teja, A.S.,
The critical properties of rapidly reacting substances,
AIChE Symp. Ser., 1990, 86, 279, 128-32. [all data]
Glaser and Ruland, 1957
Glaser, F.; Ruland, H.,
Untersuchungsen über dampfdruckkurven und kritische daten einiger technisch wichtiger organischer substanzen,
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Weast and Grasselli, 1989
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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]
De Maré, Lehman, et al., 1973
De Maré, G.R.; Lehman, T.; Termonia, M.,
The vapour pressure of benzaldehyde between 273 and 376 K,
The Journal of Chemical Thermodynamics, 1973, 5, 6, 829-832, https://doi.org/10.1016/S0021-9614(73)80044-8
. [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]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
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. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
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. [all data]
Wentworth, Kao, et al., 1975
Wentworth, W.E.; Kao, L.W.; Becker, R.S.,
Electron affinities of substituted aromatic compounds,
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Wentworth and Chen, 1967
Wentworth, W.E.; Chen, E.,
Experimental Determination of the Electron Affinity of Several Aromatic Aldehydes and Ketones,
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. [all data]
Zlatkis, Lee, et al., 1983
Zlatkis, A.; Lee, C.K.; Wentworth, W.E.; Chen, E.C.M.,
Constant current linearization for determination of electron capture mechanisms,
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Fernandez, Jennings, et al., 1989
Fernandez, T.; Jennings, K.R.; Mason, R.S.,
Gas-phase proton transfer reactions in xylene-dimethyl ether mixtures,
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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]
McLoughlin and Traeger, 1979
McLoughlin, R.G.; Traeger, J.C.,
A photoionization study of some benzoyl compounds - thermochemistry of [C7H5O]+ formation,
Org. Mass Spectrom., 1979, 14, 434. [all data]
Elder, Beynon, et al., 1976
Elder, J.F.; Beynon, J.H.; Cooks, R.G.,
The benzoyl ion. Thermochemistry and kinetic energy release,
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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,
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Rabalais and Colton, 1973
Rabalais, J.W.; Colton, R.J.,
Electronic interaction between the phenyl group and its unsaturated substituents,
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Benoit, 1973
Benoit, F.,
The benzoyl cation: The participation of isolated electronic excited states in the dissociation of molecular ions of the form [C6H5COX]+,
Org. Mass Spectrom., 1973, 7, 1407. [all data]
Iskakov and Potapov, 1971
Iskakov, L.I.; Potapov, V.K.,
Photionization and decomposition of benzaldehyde, acetophenone, and benzophenone,
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Bock, Alt, et al., 1969
Bock, H.; Alt, H.; Seidl, H.,
d-Orbital effects in silicon-substituted π-electron systems. XV. The color of silyl ketones,
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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]
Terenin, 1961
Terenin, A.,
Charge transfer in organic solids, induced by light,
Proc. Chem. Soc., London, 1961, 321. [all data]
Watanabe, 1957
Watanabe, K.,
Ionization potentials of some molecules,
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Vilesov and Terenin, 1957
Vilesov, F.I.; Terenin, A.N.,
The photoionization of the vapors of certain organic compounds,
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Gal, Geribaldi, et al., 1985
Gal, J.-F.; Geribaldi, S.; Pfister-Guillouzo, G.; Morris, D.G.,
Basicity of the carbonyl group. Part 12. Correlations between ionization potentials and lewis basicities in aromatic carbonyl compounds,
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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]
Rao, 1975
Rao, C.N.R.,
Lone-pair ionization bands of chromophores in the photoelectron spectra of organic molecules,
Indian J. Chem., 1975, 13, 950. [all data]
Baker, May, et al., 1968
Baker, A.D.; May, D.P.; Turner, D.W.,
Molecular photoelectron spectroscopy. Part VII. The vertical ionisation potentials of benzene and some of its monosubstituted and 1,4-disubstituted derivatives,
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Reed and Thornley, 1958
Reed, R.I.; Thornley, M.B.,
Studies in electron impact methods. Part 5. Acetaldehyde, acrolein, benzaldehyde, and propionaldehyde,
J. Chem. Soc. Faraday Trans., 1958, 54, 949. [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]
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]
Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S.,
Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes,
J. Am. Chem. Soc., 1981, 103, 2791. [all data]
Farid and McMahon, 1978
Farid, R.; McMahon, T.B.,
Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy,
Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas EA Electron affinity IE (evaluated) Recommended ionization energy Pc Critical pressure T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔfH°gas Enthalpy of formation of gas 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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