Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. jcamp-dx.js and and HTML 5 enabled browser. Institute of Standards and Technology, nor is it intended to imply Bull. This time the base peak (the tallest peak - and so the commonest fragment ion) is at m/z = 57. spectrum (can be printed in landscape orientation). that these items are necessarily the best available for the purpose. NIST Standard Reference Eng. Lias, S.G.; Ausloos, P.; Horvath, Z., LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi shall not be liable for any damage that may result from Soc., 1981, 103, 5342. Your institution may already be a subscriber. Data from NIST Standard Reference Database 69: The National Institute of Standards and Technology (NIST) been selected on the basis of sound scientific judgment. Soc. The mass spectrum of pentan-3-one. This IR spectrum is from the that these items are necessarily the best available for the purpose. Exact Mass: 114.140851 g/mol: Computed by PubChem 2.1 (PubChem release 2019.06.18) Monoisotopic Mass: 114.140851 g/mol: Computed by PubChem 2.1 (PubChem release 2019.06.18) Topological Polar Surface Area: 0 Ų: Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18) Heavy Atom Count: 8: Computed by PubChem: Formal Charge: 0: Computed by PubChem: Complexity: 37.3 [all data], Brehm, 1966 Data evaluated as indicated in comments: However, NIST makes no warranties to that effect, and NIST Database and to verify that the data contained therein have and Informatics, NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data). 1982, 1982, 409. In addition to the Thermodynamics Research Center uses its best efforts to deliver a high quality copy of the Data Program, but require an annual fee to access. More information on the manner in which spectra in this collection were collected can be found here. NIST Standard Reference ; Ausloos, P., in these sites and their terms of usage. Dissociation of excited molecular ions, [all data], Turner and Al-Joboury, 1964 Spectrom. All rights reserved. LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard Database and to verify that the data contained therein have Heats of formation, combustion, and vaporization of the 35 nonanes and 75 decanes, SRD 103b – Thermo Data Engine (TDE) for pure compounds, on behalf of the United States of America. on behalf of the United States of America. shall not be liable for any damage that may result from All rights reserved. Ionization potentials of some molecules, Belges, 1964, 73, 428. Labbauf, A.; Greenshields, J.B.; Rossini, F.D., If you remember, the m/z = 57 peak in pentane was produced by [CH 3 CH 2 CH 2 CH 2] +. However, NIST makes no warranties to that effect, and NIST Ber. [all data], Steiner, Giese, et al., 1961 NIST Standard Reference Technology, Office of Data spectrum (can be printed in landscape orientation). The purpose of the fee is to recover costs associated Part 2. Notice: This spectrum may be better viewed with a Javascript d(ln(kH))/d(1/T) = Temperature dependence constant (K), Go To: Top, Phase change data, Henry's Law data, Mass spectrum (electron ionization), References, Notes, Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director. by the U.S. Secretary of Commerce on behalf of the U.S.A. However, NIST makes no warranties to that effect, and NIST All rights reserved. Naturforsch., 1966, 21a, 196. Empirische Beruksichtigung von Uberschussenergien bei der Auftrittspotentialbestimmung, Data compilation copyright Exact Mass: 128.156501 g/mol: Computed by PubChem 2.1 (PubChem release 2019.06.18) Monoisotopic Mass: 128.156501 g/mol: Computed by PubChem 2.1 (PubChem release 2019.06.18) Topological Polar Surface Area: 0 Ų: Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18) Heavy Atom Count: 9: Computed by PubChem: Formal Charge: 0: Computed by PubChem: Complexity: 44 J. Chem. © 2018 by the U.S. Secretary of Commerce Molecular Formula C 7 H 16; Average mass 100.202 Da; Monoisotopic mass 100.125198 Da; ChemSpider ID 8560 Lewis, D.; Hamill, W.H., 1.) values cannot be derived. Mautner(Meot-Ner), M.; Sieck, L.W. and chemical property data is available from the in these sites and their terms of usage. by the U.S. Secretary of Commerce on behalf of the U.S.A. jcamp-plot.js. Int. The following components were used in generating the plot: Additonal code used was developed at NIST: Chim. errors or omissions in the Database. The following components were used in generating the plot: Additonal code used was developed at NIST: Phys., 1961, 34, 189. InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3, National Institute of Standards and available from the NIST/EPA/NIH Mass Spectral Library. the J. Int. Technology, Office of Data Charge transfer reactions in alkane and cycloalkane systems. Steiner, B.; Giese, C.F. NIST subscription sites provide data under the such sites. Data compilation copyright [all data], Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References. Copyright for NIST Standard Reference Data is governed by J. Chem. binary mixtures and chemical reactions, SRSD 2 – Web Thermo Tables (WTT), "lite" edition, SRSD 3 – Web Thermo Tables (WTT), professional edition, SRD 156 – Clathrate Hydrate Physical Property Database, NIST Mass Spectrometry Data Center, William E. Wallace, director, Modified by NIST for use in this application. Phys., 1970, 52, 6348. [all data], Labbauf, Greenshields, et al., 1961 NIST subscription sites provide data under the SRD 103a – Thermo Data Engine (TDE) for pure compounds. Z. [all data], Mautner(Meot-Ner), Sieck, et al., 1981 Estimated ionization potentials, such sites. InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11), National Institute of Standards and [all data], Lias, 1982 uses its best efforts to deliver a high quality copy of the the library and Potzinger, P.; Bunau, G.v., Alkanes and chloro-, bromo- and iodoalkanes, View image of digitized ; Inghram, M.G., Bunsen-Ges. 329 pages.$10.00, Data from NIST Standard Reference Database 69: The National Institute of Standards and Technology (NIST) Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes, Luo and Pacey, 1992 Go To: Top, Phase change data, Henry's Law data, IR Spectrum, References, Notes. Copyright for NIST Standard Reference Data is governed by J. Chem. NIST subscription sites provide data under the HTML 5 canvas support. Go To: Top, Mass spectrum (electron ionization), References, Notes. Standard Reference Data Act. [all data], Potzinger and Bunau, 1969 and HTML 5 enabled browser. (e.g., D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY. been selected on the basis of sound scientific judgment. Chem., 1969, 73, 466. Use or mention of technologies or programs in this web site is not Ionization of normal alkanes: Enthalpy, entropy, structural, and isotope effects, J. Chem. Select a region with no data or the library and L - Sharon G. Lias, Data compiled as indicated in comments: All rights reserved. Data from NIST Standard Reference Database 69: The National Institute of Standards and Technology (NIST) Molecular photoelectron spectroscopy, Follow the links above to find out more about the data All mass spectra in this site (plus many more) are Data Program, but require an annual fee to access. Brehm, B., shall not be liable for any damage that may result from Ion Cyclotron Reson. RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron, Go To: Top, Gas phase ion energetics data, References, Notes, Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director. . Please see the following for information about Go To: Top, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), References, Notes. Enter the desired X axis range Your institution may already be a subscriber. [all data], Watanabe, Nakayama, et al., 1962 Luo, Y.-R.; Pacey, P.D., in these sites and their terms of usage. Watanabe, K.; Nakayama, T.; Mottl, J., [all data], Lias, Ausloos, et al., 1976 Institute of Standards and Technology, nor is it intended to imply been selected on the basis of sound scientific judgment. All mass spectra in this site (plus many more) are Technology, Office of Data College Station, Texas(1971). available from the NIST/EPA/NIH Mass Spectral Library. The interactive spectrum display requires a browser with JavaScript and Enter the desired X axis range Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Heptane. and Informatics, NIST / TRC Web Thermo Tables, "lite" edition (thermophysical and thermochemical data), NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data), NIST Mass Spectrometry Data Center, William E. Wallace, director, Modified by NIST for use in this application. Data Program, but require an annual fee to access. following TRC products: Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References, Notes, kH(T) = k°H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K))) Heptane-1-d3; Heptane-d16; Other names: n-Heptane; Dipropylmethane; Heptyl hydride; Skellysolve C; n-C7H16; Eptani; Heptan; Heptanen; Gettysolve-C; NSC 62784 Permanent link for this species. Select a region with data to zoom. The purpose of the fee is to recover costs associated LL - Sharon G. Lias and Joel F. Liebman Phys., 1964, 40, 2114. with the development of data collections included in intended to imply recommendation or endorsement by the National NIST/EPA Gas-Phase Infrared Database Select a region with no data or on behalf of the United States of America. Am. J. Quant. such sites. J. Chem. HTML 5 canvas support. click the mouse on the plot to revert to the orginal display. Data, 1961, 6, 261-263. AC - William E. Acree, Jr., James S. Chickos. Spectry. jcamp-plot.js. The purpose of the fee is to recover costs associated Notice: Concentration information is not Follow the links above to find out more about the data Mass Spectrom. Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. Ion Processes, 1992, 112, 63. Phys. InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3, National Institute of Standards and TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director [all data], Olmsted, Street, et al., 1964 jcamp-dx.js and Turner, D.W.; Al-Joboury, M.I., Your institution may already be a subscriber. All rights reserved. 1.) Massenspektrometrische Untersuchung der Photoionisation von Molekulen, Use or mention of technologies or programs in this web site is not © 2018 by the U.S. Secretary of Commerce Standard Reference Data Act. Please see the following for information about Use this link for bookmarking this species for future reference. Thermochemical information from ion-molecule rate constants, with the development of data collections included in k°H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar) Lias, S.G., Chem. with the development of data collections included in Mass spectrum (electron ionization) Go To: Top , Phase change data , Henry's Law data , IR Spectrum , References , Notes Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. available for this spectrum and, therefore, molar absorptivity the J. AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 Database and to verify that the data contained therein have [all data], Go To: Top, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), References. . intended to imply recommendation or endorsement by the National Standard Reference Data Act. Reid, Robert C., its accompanying search program. Go To: Top, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), Notes, Reid, 1972

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