2-Propanone, 1,3-diphenyl-
- Formula: C15H14O
- Molecular weight: 210.2711
- IUPAC Standard InChIKey: YFKBXYGUSOXJGS-UHFFFAOYSA-N
- CAS Registry Number: 102-04-5
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: α,α'-Diphenylacetone; Benzyl ketone; Dibenzyl ketone; 1,3-Diphenyl-2-propanone; 1,3-Diphenylacetone; 1,3-Diphenylpropanone; 1,3-Diphenyl-propan-2-one; NSC 220312
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Condensed phase thermochemistry data
Go To: Top, Phase change 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | -20.07 ± 0.61 | kcal/mol | Ccb | Springall and White, 1954 | Reanalyzed by Cox and Pilcher, 1970, Original value = -20.3 kcal/mol |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -1868.90 ± 0.60 | kcal/mol | Ccb | Springall and White, 1954 | Reanalyzed by Cox and Pilcher, 1970, Original value = -1868.7 ± 0.6 kcal/mol; Corresponding ΔfHºsolid = -20.07 kcal/mol (simple calculation by NIST; no Washburn corrections) |
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
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 604.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 308. | K | N/A | Chickos, Braton, et al., 1991 | Uncertainty assigned by TRC = 1. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 21.3 | kcal/mol | V | Springall and White, 1954 | ALS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
15.7 | 413. | A | Stephenson and Malanowski, 1987 | Based on data from 398. to 604. K. See also Stull, 1947.; 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 |
---|---|---|---|---|---|
398.7 to 603.7 | 5.0115 | 2820.232 | -41.224 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.83 | 307.2 | Acree, 1993 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
15.72 | 307.2 | Acree, 1993, 2 | CAL |
Gas phase ion energetics data
Go To: Top, Condensed phase thermochemistry data, Phase change 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: Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
Ionization energy determinations
IE (eV) | Method | Reference |
---|---|---|
8.5 ± 0.1 | PI | Polevoi, Matyuk, et al., 1987 |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C7H7+ | 10.05 ± 0.05 | C6H5CH2CO | PI | Polevoi, Matyuk, et al., 1987 | |
C8H7O+ | 9.63 ± 0.05 | C6H5CH2 | PI | Polevoi, Matyuk, et al., 1987 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Springall and White, 1954
Springall, H.D.; White, T.R.,
Heats of combustion and molecular structure. Part II. The mean bond energy term for the carbonyl system in certain ketones,
J. Chem. Soc., 1954, 2765-27. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Chickos, Braton, et al., 1991
Chickos, J.S.; Braton, C.M.; Hesse, D.G.; Liebman, J.F.,
Estimating entropies and enthalpies of fusion of organic compounds,
J. Org. Chem., 1991, 56, 3, 927, https://doi.org/10.1021/jo00003a007
. [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]
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]
Acree, 1993
Acree, William E.,
Thermodynamic properties of organic compounds,
Thermochimica Acta, 1993, 219, 97-104, https://doi.org/10.1016/0040-6031(93)80486-T
. [all data]
Acree, 1993, 2
Acree, W.E., Jr.,
Thermodynamic properties of organic compounds,
Thermochim. Acta, 1993, 219, 97, https://doi.org/10.1016/0040-6031(93)80486-T
. [all data]
Polevoi, Matyuk, et al., 1987
Polevoi, A.V.; Matyuk, V.M.; Grigor'eva, G.A.; Potapov, V.K.,
Formation of intermediate products during the resonance stepwise polarization of dibenzyl ketone and benzil molecules,
Russ. J. Phys. Chem., 1987, 21, 12. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point Tfus Fusion (melting) point ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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