Heptane, 4-propyl-
- Formula: C10H22
- Molecular weight: 142.2817
- IUPAC Standard InChIKey: ABYGSZMCWVXFCQ-UHFFFAOYSA-N
- CAS Registry Number: 3178-29-8
- 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: 4-Propylheptane
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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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 430. | K | N/A | Challenger and Pantony, 1954 | Uncertainty assigned by TRC = 4. K; TRC |
Tboil | 435. | K | N/A | Petrov and Chernyshev, 1949 | Uncertainty assigned by TRC = 6. K; TRC |
Tboil | 435.0 | K | N/A | Butler, 1941 | Uncertainty assigned by TRC = 0.6 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 11.6 | kcal/mol | N/A | Reid, 1972 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
10.5 | 346. | A,MG | Stephenson and Malanowski, 1987 | Based on data from 331. to 430. K. See also Schiessler and Whitmore, 1955.; AC |
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 |
---|---|---|---|---|
0.00017 | Q | N/A | missing citation give several references for the Henry's law constants but don't assign them to specific species. |
IR 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.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center |
State | gas |
Instrument | HP-GC/MS/IRD |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, Henry's Law data, IR Spectrum, Gas Chromatography, NIST Subscription Links, 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
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Additional Data
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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. |
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Origin | NIST Mass Spectrometry Data Center, 1990. |
NIST MS number | 113938 |
Gas Chromatography
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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: 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 | DB-1 | 60. | 946.2 | Lubeck and Sutton, 1983 | Column length: 60. m; Column diameter: 0.264 mm |
Capillary | DB-1 | 60. | 946.2 | Lubeck and Sutton, 1983 | 60. m/0.259 mm/1. μm |
Capillary | Vacuum Grease Oil (VM-4) | 95. | 907.7 | Sultanov and Arustamova, 1975 | N2; Column length: 150. m; Column diameter: 0.25 mm |
Capillary | Apiezon L | 100. | 940. | Rappoport and Gäumann, 1973 | |
Capillary | Squalane | 60. | 906. | Matukuma, 1969 | N2; Column length: 91.4 m; Column diameter: 0.25 mm |
Kovats' RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 945. | Hayes and Pitzer, 1982 | 110. m/0.25 mm/0.20 μm, He, 1. K/min; Tstart: 35. C; Tend: 200. C |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 945. | Hayes and Pitzer, 1981 | 108. m/0.25 mm/0.2 μm, 1. K/min; Tstart: 35. C; Tend: 200. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SE-54 | 945. | Guan, Li, et al., 1995 | 60. C @ 2. min, 4. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 906. | Du and Liang, 2003 | Program: not specified |
References
Go To: Top, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Challenger and Pantony, 1954
Challenger, F.; Pantony, D.A.,
The Synthesis and Properties of Tertiary Methanes,
J. Inst. Pet., 1954, 40, 37. [all data]
Petrov and Chernyshev, 1949
Petrov, A.D.; Chernyshev, E.A.,
Synthesis of 4,4-Dipropylheptane,
Dokl. Akad. Nauk SSSR, 1949, 67, 1045. [all data]
Butler, 1941
Butler, J.M.,
, Ph.D. Thesis, Ohio State Univ., Columbus, OH, 1941. [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]
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]
Schiessler and Whitmore, 1955
Schiessler, R.W.; Whitmore, F.C.,
Properties of High Molecular Weight Hydrocarbons,
Ind. Eng. Chem., 1955, 47, 8, 1660-1665, https://doi.org/10.1021/ie50548a054
. [all data]
Lubeck and Sutton, 1983
Lubeck, A.J.; Sutton, DL.,
Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries,
J. Hi. Res. Chromatogr. Chromatogr. Comm., 1983, 6, 6, 328-332, https://doi.org/10.1002/jhrc.1240060612
. [all data]
Sultanov and Arustamova, 1975
Sultanov, N.T.; Arustamova, L.G.,
Determination of the boiling points of C10 isoalkanes in an n-decane isomerizate from gas chromatographic retention indices,
J. Chromatogr., 1975, 115, 2, 553-558, https://doi.org/10.1016/S0021-9673(01)98959-9
. [all data]
Rappoport and Gäumann, 1973
Rappoport, S.; Gäumann, T.,
114. L'indice de rétention des alcanes isomères en chromatographie en phase gazeuse,
Helv. Chim. Acta, 1973, 56, 3, 1145-1158, https://doi.org/10.1002/hlca.19730560338
. [all data]
Matukuma, 1969
Matukuma, A.,
Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data,
Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 1969, 7, 55-75. [all data]
Hayes and Pitzer, 1982
Hayes, P.C., Jr.; Pitzer, E.W.,
Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices,
J. Chromatogr., 1982, 253, 179-198, https://doi.org/10.1016/S0021-9673(01)88376-X
. [all data]
Hayes and Pitzer, 1981
Hayes, P.C., Jr.; Pitzer, E.W.,
Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75. [all data]
Guan, Li, et al., 1995
Guan, Y.; Li, L.; Zhou, L.,
Live retention database for compound identification in capillary gas chromatography,
Chin. J. Chromatogr., 1995, 13, 5, 851-857. [all data]
Du and Liang, 2003
Du, Y.; Liang, Y.,
Data mining for seeking accurate quantitative relationship between molecular structure and GC retention indices of alkanes by projection pursuit,
Comput. Biol. Chem., 2003, 27, 3, 339-353, https://doi.org/10.1016/S1476-9271(02)00081-6
. [all data]
Notes
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- Symbols used in this document:
Tboil Boiling point d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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