Isochroman
- Formula: C9H10O
- Molecular weight: 134.1751
- IUPAC Standard InChIKey: HEBMCVBCEDMUOF-UHFFFAOYSA-N
- CAS Registry Number: 493-05-0
- 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: 1H-2-Benzopyran, 3,4-dihydro-; isochromane
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Gas phase thermochemistry data
Go To: Top, Phase change 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -15.1 ± 0.26 | kcal/mol | Ccb | Chirico, Archer, et al., 1990 |
Phase change data
Go To: Top, Gas phase thermochemistry 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 277.503 | K | N/A | Chirico, Nguyen, et al., 1986 | DH |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 13.6 | kcal/mol | V | Chirico, Archer, et al., 1990 | ALS |
ΔvapH° | 13.6 | kcal/mol | N/A | Chirico, Archer, et al., 1990 | DRB |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 13.6 ± 0.02 | kcal/mol | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
Reduced pressure boiling point
Tboil (K) | Pressure (atm) | Reference | Comment |
---|---|---|---|
363.2 | 0.016 | Weast and Grasselli, 1989 | BS |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
13.3 ± 0.02 | 320. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
12.6 ± 0.02 | 360. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
12.0 ± 0.02 | 400. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
11.6 ± 0.02 | 440. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
10.8 ± 0.07 | 480. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
10.2 ± 0.1 | 520. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
4.002771 | 277.503 | Chirico, Archer, et al., 1990 | DH |
4.003 | 277.5 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
14.424 | 277.503 | Chirico, Archer, et al., 1990 | DH |
Gas phase ion energetics 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: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C9H10O+ (ion structure unspecified)
Ionization energy determinations
IE (eV) | Method | Reference |
---|---|---|
8.90 | EI | Loudon, Maccoll, et al., 1970 |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C8N8+ | 9.95 | ? | EI | Loudon, Maccoll, et al., 1970 |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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
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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 | Chuck Anderson, Aldrich Chemical Co. |
NIST MS number | 108120 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics 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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-1 | 160. | 1184.8 | Meusinger and Engewald, 1991 | Column length: 20. m; Column diameter: 0.3 mm |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Polyethylene Glycol | 160. | 1751.1 | Meusinger and Engewald, 1991 | Column length: 100. m; Column diameter: 0.3 mm |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Ultra-1 | 1151. | Okumura, 1991 | 25. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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.
Chirico, Archer, et al., 1990
Chirico, R.D.; Archer, D.G.; Hossenlopp, I.A.; Nguyen, A.; Steele, W.V.; Gammon, B.E.,
The thermodynamic properties of chroman and isochroman,
J. Chem. Thermodyn., 1990, 22, 665-682. [all data]
Chirico, Nguyen, et al., 1986
Chirico, R.D.; Nguyen, A.; Steele, W.V.; Strube, M.M.; Hossenlopp, I.A.; Gammon, B.E.,
Thermochemical and thermophysical properties of organic compounds derived from fossil substances. Chemical thermodynamic properties of organic oxygen compounds found in fossil materials,
NIPER Report, 1986, 135, 42p. [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]
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]
Loudon, Maccoll, et al., 1970
Loudon, A.G.; Maccoll, A.; Wong, S.K.,
Comparison between unimolecular gas phase pyrolysis and electron impact fragmentation. Part I. The mass spectra of tetralin and some related heterocycles,
J. Chem. Soc. B, 1970, 1727. [all data]
Meusinger and Engewald, 1991
Meusinger, R.; Engewald, W.,
Struktur - Retentionsbeziehungen von stereoisomeren methylsubstituierten Isochromanen in der Gaschromatographie,
J. Prakt. Chem., 1991, 333, 6, 835-840, https://doi.org/10.1002/prac.19913330603
. [all data]
Okumura, 1991
Okumura, T.,
retention indices of environmental chemicals on methyl silicone capillary column,
Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point Tfus Fusion (melting) point ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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