Isoquinoline
- Formula: C9H7N
- Molecular weight: 129.1586
- IUPAC Standard InChI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
- IUPAC Standard InChIKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N
- CAS Registry Number: 119-65-3
- 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: β-Quinoline; Benzopyridine; Benzo[c]pyridine; Leucoline; 2-Azanaphthalene; 2-Benzazine; 2-Benzanine; Isochinolin; NSC 3395
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry 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.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 48.903 | kcal/mol | Ccr | Steele, Archer, et al., 1988 | Hfusion=13.54 kJ/mol; ALS |
| ΔfH°gas | 48.76 | kcal/mol | N/A | Good, 1972 | Value computed using ΔfHliquid° value of 144.5±0.8 kj/mol from Good, 1972 and ΔvapH° value of 59.5 kj/mol from Steele, Archer, et al., 1988.; DRB |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry 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
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | 34.68 ± 0.21 | kcal/mol | Ccr | Steele, Archer, et al., 1988 | Hfusion=13.54 kJ/mol; ALS |
| ΔfH°liquid | 34.53 ± 0.20 | kcal/mol | Ccb | Good, 1972 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 34.68 ± 0.21 kcal/mol; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -1120.09 ± 0.18 | kcal/mol | Ccr | Steele, Archer, et al., 1988 | Hfusion=13.54 kJ/mol; ALS |
| ΔcH°liquid | -1120.09 ± 0.18 | kcal/mol | Ccb | Good, 1972 | ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 51.620 | cal/mol*K | N/A | Steele, Archer, et al., 1988 | DH |
| Quantity | Value | Units | Method | Reference | Comment |
| S°solid,1 bar | 40.884 | cal/mol*K | N/A | Steele, Chirico, et al., 1986 | DH |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 46.883 | 298.15 | Steele, Archer, et al., 1988 | T = 5 to 500 K. Values calculated from graphically extrapolated heat capacity values.; DH |
Constant pressure heat capacity of solid
| Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 42.467 | 298.15 | Steele, Chirico, et al., 1986 | T = 10 to 400 K.; DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Steele, Archer, et al., 1988
Steele, W.V.; Archer, D.G.; Chirico, R.D.; Collier, W.B.; Hossenlopp, I.A.; Nguyen, A.; Smith, N.K.; Gammon, B.E.,
The thermodynamic properties of quinoline and isoquinoline,
J. Chem. Thermodyn., 1988, 20, 1233-1264. [all data]
Good, 1972
Good, W.D.,
Enthalpies of combustion of nine organic nitrogen compounds related to petroleum,
J. Chem. Eng. Data, 1972, 17, 28-31. [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]
Steele, Chirico, et al., 1986
Steele, W.V.; Chirico, R.D.; Collier, W.B.; Hossenlopp, I.A.; Nguyen, A.; Strube, M.M.,
Thermochemical and thermophysical properties of organic nitrogen compounds found in fossil materials,
NIPER Report, 1986, 188, 112p. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Cp,solid Constant pressure heat capacity of solid S°liquid Entropy of liquid at standard conditions S°solid,1 bar Entropy of solid at standard conditions (1 bar) 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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