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, Condensed phase thermochemistry data, Phase change 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -63.1 ± 1.1 | kJ/mol | Ccb | Chirico, Archer, et al., 1990 |
Condensed phase thermochemistry 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:
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 |
---|---|---|---|---|---|
ΔfH°liquid | -120.2 ± 1.1 | kJ/mol | Ccb | Chirico, Archer, et al., 1990 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -4850.5 ± 0.8 | kJ/mol | Ccb | Chirico, Archer, et al., 1990 | Corresponding ΔfHºliquid = -120.22 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 247.024 | J/mol*K | N/A | Chirico, Archer, et al., 1990 | DH |
S°liquid | 247.04 | J/mol*K | N/A | Chirico, Nguyen, et al., 1986 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
217.774 | 298.15 | Chirico, Archer, et al., 1990 | T = 10 to 500 K.; DH |
217.81 | 298.15 | Chirico, Nguyen, et al., 1986 | T = 10 to 450 K.; DH |
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
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° | 57.1 | kJ/mol | V | Chirico, Archer, et al., 1990 | ALS |
ΔvapH° | 57.1 | kJ/mol | N/A | Chirico, Archer, et al., 1990 | DRB |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 57.1 ± 0.1 | kJ/mol | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
363.2 | 0.016 | Weast and Grasselli, 1989 | BS |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
55.6 ± 0.1 | 320. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
52.9 ± 0.1 | 360. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
50.3 ± 0.1 | 400. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
48.7 ± 0.1 | 440. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
45.3 ± 0.3 | 480. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
42.6 ± 0.5 | 520. | IPM,EB | Chirico, Archer, et al., 1990 | Based on data from 295. to 536. K.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
16.74759 | 277.503 | Chirico, Archer, et al., 1990 | DH |
16.75 | 277.5 | Domalski and Hearing, 1996 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
60.351 | 277.503 | Chirico, Archer, et al., 1990 | DH |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, 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
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, Condensed phase thermochemistry data, Phase change data, 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]
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, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid S°liquid Entropy of liquid at standard conditions Tboil Boiling point Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid 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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