Benzene, (1-methylpropyl)-

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-17.4 ± 1.4kJ/molCcbProsen, Johnson, et al., 1946 

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-66. ± 1.kJ/molCcbProsen, Johnson, et al., 1946ALS
Quantity Value Units Method Reference Comment
Δcliquid-5869.5 ± 1.1kJ/molCcbProsen, Johnson, et al., 1946Corresponding Δfliquid = -66.40 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
241.7293.74Andolenko and Grigor'ev, 1979T = 294 to 430 K. Unsmoothed experimental datum given as 1.801 kJ/kg*K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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:
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
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Tboil446. ± 2.KAVGN/AAverage of 40 out of 42 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus197.85KN/ABirch, Dean, et al., 1949Uncertainty assigned by TRC = 0.2 K; TRC
Tfus199.76KN/ABirch, Dean, et al., 1949Uncertainty assigned by TRC = 0.2 K; TRC
Tfus197.68KN/AStreiff, Murphy, et al., 1947Uncertainty assigned by TRC = 0.04 K; TRC
Tfus197.46KN/ABoord, Greenlee, et al., 1946Uncertainty assigned by TRC = 0.1 K; TRC
Tfus197.KN/AAnonymous, 1943Uncertainty assigned by TRC = 0.7 K; TRC
Quantity Value Units Method Reference Comment
Δvap47.99kJ/molN/AMajer and Svoboda, 1985 
Δvap48.1kJ/molN/ARu«7825»icka, Zábranský, et al., 1994AC
Δvap49.5kJ/molN/AReid, 1972AC
Δvap48.6kJ/molN/AProsen, Johnson, et al., 1946DRB

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
45.7 ± 0.2340.EBSteele, Chirico, et al., 2002Based on data from 335. to 491. K.; AC
43.2 ± 0.2380.EBSteele, Chirico, et al., 2002Based on data from 335. to 491. K.; AC
40.6 ± 0.3420.EBSteele, Chirico, et al., 2002Based on data from 335. to 491. K.; AC
37.8 ± 0.5460.EBSteele, Chirico, et al., 2002Based on data from 335. to 491. K.; AC
50.6258.N/AKasehgari, Mokbel, et al., 1993Based on data from 243. to 373. K.; AC
42.8399.AStephenson and Malanowski, 1987Based on data from 384. to 448. K.; AC
44.0375.N/AForziati, Norris, et al., 1949Based on data from 368. to 448. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

View plot Requires a JavaScript / HTML 5 canvas capable browser.

Temperature (K) A B C Reference
360.27 to 447.514.075871540.174-68.049Forziati, Norris, et al., 1949, 2

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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 by: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 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)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference
0.072 LN/A
0.087 VN/A

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), 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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)8.68 ± 0.01eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
8.68EIMcLoughlin, Morrison, et al., 1979LLK
8.68 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
8.68 ± 0.01PIPrice, Bralsford, et al., 1959RDSH
8.66 ± 0.05PENagy-Felsobuki and Peel, 1979Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C7H7+10.00C3H7EIMcLoughlin, Morrison, et al., 1979LLK
C8H9+9.93C2H5EIMcLoughlin, Morrison, et al., 1979LLK

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

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-4626
NIST MS number 228188

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

UVVis spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

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. 20008
Instrument unknown
Boiling point 173.5

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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, 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]

Andolenko and Grigor'ev, 1979
Andolenko, R.A.; Grigor'ev, B.A., Investigation of isobaric heat capacity of aromatic hydrocarbons at atmospheric pressure, Iaz. Vyssh. Ucheb. Zaved., Neft i Gaz (11), 1979, 78, 90. [all data]

Birch, Dean, et al., 1949
Birch, S.F.; Dean, R.A.; Fidler, F.A.; Lowry, R.A., The preparation of the c(10) monocyclic aromatic hydrocarbons, J. Am. Chem. Soc., 1949, 71, 1362. [all data]

Streiff, Murphy, et al., 1947
Streiff, A.J.; Murphy, E.T.; Cahill, J.C.; Flanagan, H.F.; Sedlak, V.A.; Willingham, C.B.; Rossini, F.D., Purification, Purity, and Freezing Points of 8 Nonanes, 11 Alkyl- cyclopentanes, 6 Alkylcyclohexanes, and 4 Butylbenzenes of the API-NBS Series, J. Res. Natl. Bur. Stand. (U. S.), 1947, 38, 53. [all data]

Boord, Greenlee, et al., 1946
Boord, C.E.; Greenlee, K.W.; Perilstein, W.L., The Synthesis, Purification and Prop. of Hydrocarbons of Low Mol. Weight, Am. Pet. Inst. Res. Proj. 45, Eighth Annu. Rep., Ohio State Univ., June 30, 1946. [all data]

Anonymous, 1943
Anonymous, R., , Sunbury Rep. No. 2176, Anglo-Iranian Oil Co., 1943. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Ru«7825»icka, Zábranský, et al., 1994
Ru«7825»icka, Vlastimil; Zábranský, Milan; Ru«7825»icka, Kvetoslav; Majer, Vladimír, Vapor pressures for a group of high-boiling alkylbenzenes under environmental conditions, Thermochimica Acta, 1994, 245, 121-144, https://doi.org/10.1016/0040-6031(94)85073-9 . [all data]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [all data]

Steele, Chirico, et al., 2002
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A., Vapor Pressure, Heat Capacity, and Density along the Saturation Line: Measurements for Benzenamine, Butylbenzene, sec -Butylbenzene, tert -Butylbenzene, 2,2-Dimethylbutanoic Acid, Tridecafluoroheptanoic Acid, 2-Butyl-2-ethyl-1,3-propanediol, 2,2,4-Trimethyl-1,3-pentanediol, and 1-Chloro-2-propanol, J. Chem. Eng. Data, 2002, 47, 4, 648-666, https://doi.org/10.1021/je010083e . [all data]

Kasehgari, Mokbel, et al., 1993
Kasehgari, H.; Mokbel, I.; Viton, C.; Jose, J., Vapor pressure of 11 alkylbenzenes in the range 10-3 -- 280 torr, correlation by equation of state, Fluid Phase Equilibria, 1993, 87, 1, 133-152, https://doi.org/10.1016/0378-3812(93)85022-E . [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]

Forziati, Norris, et al., 1949
Forziati, Alphonse F.; Norris, William R.; Rossini, Frederick D., Vapor pressures and boiling points of sixty API-NBS hydrocarbons, J. RES. NATL. BUR. STAN., 1949, 43, 6, 555-17, https://doi.org/10.6028/jres.043.050 . [all data]

Forziati, Norris, et al., 1949, 2
Forziati, A.F.; Norris, W.R.; Rossini, F.D., Vapor Pressures and Boiling Points of Sixty API-NBS Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1949, 43, 6, 555-563, https://doi.org/10.6028/jres.043.050 . [all data]

McLoughlin, Morrison, et al., 1979
McLoughlin, R.G.; Morrison, J.D.; Traeger, J.C., Photoionization of the C-1 - C-4 monosubstituted alkyl benzenes: Thermochemistry of [C7H7]+ and [C8H9]+ formation, Org. Mass Spectrom., 1979, 14, 104. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Price, Bralsford, et al., 1959
Price, W.C.; Bralsford, R.; Harris, P.V.; Ridley, R.G., Ultra-violet spectra and ionization potentials of hydrocarbon molecules, Spectrochim. Acta, 1959, 14, 45. [all data]

Nagy-Felsobuki and Peel, 1979
Nagy-Felsobuki, E.; Peel, J.B., Photoelectron spectroscopic studies of the butylbenzenes, J. Electron Spectrosc. Relat. Phenom., 1979, 16, 397. [all data]

Kusakov, et al., 1963
Kusakov, M.M., et al., Ultraviolet Absorption Spectra of Aromatic Hydrocarbons, 1963, 46. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References