Benzene, propyl-
- Formula: C9H12
- Molecular weight: 120.1916
- IUPAC Standard InChI: InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
- IUPAC Standard InChIKey: ODLMAHJVESYWTB-UHFFFAOYSA-N
- CAS Registry Number: 103-65-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: n-Propylbenzene; Isocumene; Propylbenzene; 1-Phenylpropane; 1-Propylbenzene; Phenylpropane; UN 2364; Benzene, n-propyl-; NSC 16941
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Henry's Law data, Ion clustering data, UV/Visible spectrum, 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 7.82 ± 0.84 | kJ/mol | Ccb | Prosen, Gilmont, et al., 1945 | Hf by Prosen, Johnson, et al., 1946; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas | 397.86 | J/mol*K | N/A | Messerly J.F., 1965 | S(298.15 K) estimated by the method of increments [ Thermodynamics Research Center, 1997, Taylor W.J., 1946] is about 2.5 J/mol*K larger than experimental one.; GT |
Reaction 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
+
= (
•
)
By formula: NO- + C9H12 = (NO- • C9H12)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 189. | kJ/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
+
= (
•
)
By formula: Cl- + C9H12 = (Cl- • C9H12)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 20.9 | kJ/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
| ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 23. | 300. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
+
=
By formula: H2 + C9H10 = C9H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -105.9 ± 1.3 | kJ/mol | Chyd | Abboud, Jimenez, et al., 1995 | liquid phase; solvent: Hyrocarbon; Like gas phase; ALS |
+
=
By formula: H2 + C9H10 = C9H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -126. ± 0.8 | kJ/mol | Chyd | Rogers and McLafferty, 1971 | liquid phase; solvent: Hydrocarbon; ALS |
2 +
=
By formula: 2H2 + C9H8 = C9H12
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -260.2 ± 2.0 | kJ/mol | Chyd | Davis, Allinger, et al., 1985 | liquid phase; solvent: Hexane; ALS |
+ 3
=
By formula: C9H12 + 3H2 = C9H18
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -210. | kJ/mol | Eqk | Miki, 1975 | gas phase; GC; ALS |
Henry's Law 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: Rolf Sander
Henry's Law constant (water solution)
kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
k°H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)
| k°H (mol/(kg*bar)) | d(ln(kH))/d(1/T) (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 0.097 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. | |
| 0.090 | 3700. | X | N/A | |
| 0.14 | L | N/A | ||
| 0.10 | V | N/A |
Ion clustering data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, UV/Visible spectrum, 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.
Clustering reactions
+
= (
•
)
By formula: Cl- + C9H12 = (Cl- • C9H12)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 20.9 | kJ/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
| ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 23. | 300. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
+
= (
•
)
By formula: NO- + C9H12 = (NO- • C9H12)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 189. | kJ/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
UV/Visible spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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| Source | Kusakov, et al., 1963 |
|---|---|
| Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
| Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
| Source reference | RAS UV No. 20004 |
| Instrument | unknown |
| Boiling point | 159.2 |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, UV/Visible spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Prosen, Gilmont, et al., 1945
Prosen, E.J.; Gilmont, R.; Rossini, F.D.,
Heats of combustion of benzene, toluene, ethyl-benzene, o-xylene, m-xylene, p-xylene, n-propylbenzene, and styrene,
J. Res. NBS, 1945, 34, 65-70. [all data]
Prosen, Johnson, et al., 1946
Prosen, E.J.; Johnson, W.H.; Rossini, F.D.,
Heats of combustion and formation at 25°C of the alkylbenzenes through C10H14, and of the higher normal monoalkylbenzenes,
J. Res. NBS, 1946, 36, 455-461. [all data]
Messerly J.F., 1965
Messerly J.F.,
Low-temperature thermodynamic properties of n-propyl- and n-butyl-benzene,
J. Phys. Chem., 1965, 69, 4304-4310. [all data]
Thermodynamics Research Center, 1997
Thermodynamics Research Center,
Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]
Taylor W.J., 1946
Taylor W.J.,
Heats, equilibrium constants, and free energies of formation of the alkylbenzenes,
J. Res. Nat. Bur. Stand., 1946, 37, 95-122. [all data]
Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S.,
Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes,
J. Am. Chem. Soc., 1981, 103, 2791. [all data]
Farid and McMahon, 1978
Farid, R.; McMahon, T.B.,
Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy,
Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0
. [all data]
French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P.,
Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-,
Can. J. Chem., 1982, 60, 1907. [all data]
Abboud, Jimenez, et al., 1995
Abboud, J.-L.M.; Jimenez, P.; Roux, M.V.; Turrion, C.; Lopez-Mardomingo, C.; Podosenin, A.; Rogers, D.W.; Liebman, J.F.,
Interrelations of the energetics of amides and alkenes: enthalpies of formation of N,N-dimethyl dertivatives of pivalamide, 1-adamantylcarboxamide and benzamide, and of styrene and its a-, trans-β- and β,β-methylated derivates,
J. Phys. Org. Chem., 1995, 8, 15-25. [all data]
Rogers and McLafferty, 1971
Rogers, D.W.; McLafferty, F.J.,
A new hydrogen calorimeter. Heats of hydrogenation of allyl and vinyl unsaturation adjacent to a ring,
Tetrahedron, 1971, 27, 3765-3775. [all data]
Davis, Allinger, et al., 1985
Davis, H.E.; Allinger, N.L.; Rogers, D.W.,
Enthalpies of hydrogenation of phenylalkynes: indirect determination of the enthalpy of formation of diphenylcyclopropenone,
J. Org. Chem., 1985, 50, 3601-3604. [all data]
Miki, 1975
Miki, Y.,
The thermodynamic properties of C9H18 naphthenes. I. The determination of the equilibrium constants of the hydrogenation of propyl- and isopropylbenzene and ethyltoluenes,
Bull. Chem. Soc. Jpn., 1975, 48, 201-208. [all data]
Kusakov, et al., 1963
Kusakov, M.M., et al.,
Ultraviolet Absorption Spectra of Aromatic Hydrocarbons, 1963, 44. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, UV/Visible spectrum, References
- Symbols used in this document:
S°gas Entropy of gas at standard conditions T Temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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