Piperonal
- Formula: C8H6O3
- Molecular weight: 150.1314
- IUPAC Standard InChIKey: SATCULPHIDQDRE-UHFFFAOYSA-N
- CAS Registry Number: 120-57-0
- 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: 1,3-Benzodioxole-5-carboxaldehyde; Geliotropin; Heliotropin; Heliotropine; Piperonaldehyde; Piperonylaldehyde; Protocatechuic aldehyde methylene ether; 3,4-(Methylenedioxy)benzaldehyde; 3,4-Bis(methylenedioxy)benzaldehyde; 3,4-Dihydroxybenzaldehyde methylene ketal; 5-Formyl-1,3-benzodioxole; Benzaldehyde, 3,4-(methylenedioxy)-; Dioxymethylene-protocatechuic aldehyde; 3,4-Methylene-dihydroxybenzaldehyde; 3,4-Dimethylenedioxybenzaldehyde; NSC 26826; Piperanal; 1,3-Benzodioxole-5-carbaldehyde; Heliotropine (Piperonal)
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Condensed phase thermochemistry data
Go To: Top, Phase change 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°solid | -86.8 | kcal/mol | Ccb | Zavoianu, Contineanu, et al., 1986 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -871.2 | kcal/mol | Ccb | Zavoianu, Contineanu, et al., 1986 | Corresponding ΔfHºsolid = -86.3 kcal/mol (simple calculation by NIST; no Washburn corrections) |
Phase change data
Go To: Top, Condensed phase thermochemistry 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 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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 536.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 535. to 537. | K | N/A | Frinton Laboratories Inc., 1986 | BS |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 310.25 | K | N/A | Serpinskii, Voitkevich, et al., 1958 | Uncertainty assigned by TRC = 1. K; TRC |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
413.2 | 0.020 | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
14.5 | 375. | A | Stephenson and Malanowski, 1987 | Based on data from 360. to 536. K. See also Stull, 1947.; AC |
15.7 | 331. | N/A | Serpinskii, Voitkevich, et al., 1953 | Based on data from 310. to 353. 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 |
---|---|---|---|---|---|
360. to 536. | 5.24480 | 2608.988 | -39.07 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
21.7 | 323. | Serpinskii, Voitkevich, et al., 1953 | Based on data from 293. to 353. K. See also Jones, 1960 and Stephenson and Malanowski, 1987.; AC |
Mass spectrum (electron ionization)
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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Japan AIST/NIMC Database- Spectrum MS-NW-1673 |
NIST MS number | 228258 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, 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.
Zavoianu, Contineanu, et al., 1986
Zavoianu, D.; Contineanu, I.; Moga-Gheorghe, S.; Marchidan, D.,
Structure and reactivity of nitriles. Condensation reaction of phenylacetonitrile with benzaldehydes,
Rev. Chim. (Bucharest), 1986, 37, 1055-1058. [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]
Frinton Laboratories Inc., 1986
Frinton Laboratories Inc.,
Catalog Number 11, Frinton Laboratories Inc., Vineland, NJ, 1986, 99. [all data]
Serpinskii, Voitkevich, et al., 1958
Serpinskii, V.V.; Voitkevich, S.A.; Lyuboshits, N.Yu.,
Trudy Vsesoyuz. Nauch.-Issledovatel. Inst. Sintet. I. Natural. Dushistykh Veshchestv, 1958, 4, 125. [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]
Serpinskii, Voitkevich, et al., 1953
Serpinskii, V.V.; Voitkevich, S.A.; Lyuboshits, N.Y.,
Zh. Fiz. Khim., 1953, 27, 1032. [all data]
Jones, 1960
Jones, A.H.,
Sublimation Pressure Data for Organic Compounds.,
J. Chem. Eng. Data, 1960, 5, 2, 196-200, https://doi.org/10.1021/je60006a019
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), References
- Symbols used in this document:
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 ΔsubH Enthalpy of sublimation ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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