Propanal, 2,2-dimethyl-
- Formula: C5H10O
- Molecular weight: 86.1323
- IUPAC Standard InChIKey: FJJYHTVHBVXEEQ-UHFFFAOYSA-N
- CAS Registry Number: 630-19-3
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Pivalaldehyde; α,α-Dimethylpropionaldehyde; Neopentanal; Pivalic aldehyde; Trimethylacetaldehyde; 2,2-Dimethylpropanal; 2,2-Dimethylpropionaldehyde; tert-C4H9CHO; Pivaldehyde; NSC 22043; tert-Valeraldehyde
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Phase change data
Go To: Top, Mass spectrum (electron ionization), Gas Chromatography, 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 348. ± 3. | K | AVG | N/A | Average of 11 out of 12 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 277.0 | K | N/A | Anonymous, 1957 | Uncertainty assigned by TRC = 0.6 K; TRC |
Tfus | 279. | K | N/A | Meunier, 1936 | Uncertainty assigned by TRC = 3. K; TRC |
Tfus | 276. | K | N/A | Pringsheim and Leibowitz, 1923 | Uncertainty assigned by TRC = 3. K; TRC |
Tfus | 279. | K | N/A | Richard, 1910 | Uncertainty assigned by TRC = 2. K; TRC |
Tfus | 276. | K | N/A | Sommelet, 1893 | Uncertainty assigned by TRC = 4. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 272.1 | K | N/A | White and Perrott, 1988 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.2 K; TRC |
Reduced pressure boiling point
Tboil (K) | Pressure (bar) | Reference | Comment |
---|---|---|---|
347.2 | 0.973 | Aldrich Chemical Company Inc., 1990 | BS |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
34.2 | 322. | Varughese and Sommerfeld, 1989 | Based on data from 308. to 336. K.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.52 | 272.1 | White and Perrott, 1988, 2 | AC |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
3.15 | 158.5 | White and Perrott, 1988 | CAL |
26.15 | 183.9 | ||
9.26 | 272.1 |
Temperature of phase transition
Ttrs (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|
274.15 | crystaline, I | liquid | Korkhov, D'yakova, et al., 1983 | Second order transitions observed at 62.5, 69.0, 110.8, 162.5, and 183.3 K.; DH |
Enthalpy of phase transition
ΔHtrs (kJ/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
0.499 | 158.5 | crystaline, III | crystaline, II | White and Perrott, 1988, 2 | DH |
4.809 | 183.9 | crystaline, II | crystaline, I | White and Perrott, 1988, 2 | DH |
2.520 | 272.1 | crystaline, I | liquid | White and Perrott, 1988, 2 | DH |
Entropy of phase transition
ΔStrs (J/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
3.34 | 158.5 | crystaline, III | crystaline, II | White and Perrott, 1988, 2 | DH |
26.22 | 183.9 | crystaline, II | crystaline, I | White and Perrott, 1988, 2 | DH |
9.3 | 272.1 | crystaline, I | liquid | White and Perrott, 1988, 2 | DH |
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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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-5375 |
NIST MS number | 231221 |
Gas Chromatography
Go To: Top, Phase change data, 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: 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 | HP-1 | 110. | 586.08 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
Capillary | HP-1 | 30. | 580.50 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
Capillary | HP-1 | 50. | 581.71 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
Capillary | HP-1 | 70. | 583.28 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
Capillary | HP-1 | 90. | 584.49 | Héberger, Görgényi, et al., 2002 | 50. m/0.32 mm/1.05 μm |
Capillary | HP-1 | 110. | 586. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Capillary | HP-1 | 50. | 582. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Capillary | HP-1 | 70. | 583. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Capillary | HP-1 | 90. | 584. | Héberger and Görgényi, 1999 | 50. m/0.32 mm/1.05 μm, N2 |
Packed | Apiezon L | 120. | 564. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 160. | 575. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | HP-Innowax | 110. | 835.6 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Capillary | HP-Innowax | 50. | 822.6 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Capillary | HP-Innowax | 70. | 826.7 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Capillary | HP-Innowax | 90. | 831.1 | Héberger and Görgényi, 1999 | 30. m/0.32 mm/0.5 μm |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-Wax | 809. | Beauchene, Grua-Priol, et al., 2000 | 60. m/0.32 mm/0.5 μm, He, 3. K/min, 160. C @ 5. min; Tstart: 30. C |
Normal alkane RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-1 | 60. | 582. | Amboni, Junkes, et al., 2002 | |
Packed | Apieson L | 120. | 566. | Kurdina, Markovich, et al., 1969 | not specified, not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SOLGel-Wax | 807. | Johanningsmeier and McFeeters, 2011 | 30. m/0.25 mm/0.25 μm, Helium; Program: 40 0C (2 min) 5 0C/min -> 140 0C 10 0C/min -> 250 0C (3 min) |
Capillary | SOLGel-Wax | 809. | Johanningsmeier and McFeeters, 2011 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
References
Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Anonymous, 1957
Anonymous, R.,
, Am. Pet. Inst. Res. Proj. 6, Carnegie-Mellon Univ., 1957. [all data]
Meunier, 1936
Meunier, V.C.,
, Ph.D. Thesis, Penn. State Univ., Univ. Park, 1936. [all data]
Pringsheim and Leibowitz, 1923
Pringsheim; Leibowitz,
Chem. Ber., 1923, 56, 2034. [all data]
Richard, 1910
Richard, A.,
Ann. Chim. Phys., 1910, 21, 323. [all data]
Sommelet, 1893
Sommelet, M.,
Ann. Chim. Phys., 1893, 29, 321. [all data]
White and Perrott, 1988
White, M.A.; Perrott, A.,
The thermodynamics of orientational disorder in a molecular solid: (CH,
Can. J. Chem., 1988, 66, 4, 729, https://doi.org/10.1139/v88-127
. [all data]
Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc.,
Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]
Varughese and Sommerfeld, 1989
Varughese, Babu; Sommerfeld, Jude T.,
Vapor pressure of pivalaldehyde,
J. Chem. Eng. Data, 1989, 34, 1, 25-26, https://doi.org/10.1021/je00055a008
. [all data]
White and Perrott, 1988, 2
White, M.A.; Perrott, A.,
The thermodynamics of orientational disorder in a molecular solid: (CH3)3CCHO,
Can. J. Chem., 1988, 66, 729-733. [all data]
Korkhov, D'yakova, et al., 1983
Korkhov, A.D.; D'yakova, G.N.; Vasil'ev, I.A.,
Heat capacity of pivalaldehyde and valeraldehyde,
Fiz.-khim. Aspekty Razrab. Neftekhim. Protsessov, 1983, M. [all data]
Héberger, Görgényi, et al., 2002
Héberger, K.; Görgényi, M.; Kowalska, T.,
Temperature dependence of Kováts indices in gas chromatography revisited,
J. Chromatogr. A, 2002, 973, 1-2, 135-142, https://doi.org/10.1016/S0021-9673(02)01198-6
. [all data]
Héberger and Görgényi, 1999
Héberger, K.; Görgényi, M.,
Principal component analysis of Kováts indices for carbonyl compounds in capillary gas chromatography,
J. Chromatogr., 1999, 845, 1-2, 21-31, https://doi.org/10.1016/S0021-9673(99)00323-4
. [all data]
Bogoslovsky, Anvaer, et al., 1978
Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S.,
Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192. [all data]
Beauchene, Grua-Priol, et al., 2000
Beauchene, D.; Grua-Priol, J.; Lamer, T.; Demaimay, M.; Quemeneur, F.,
Concentration by pervaporation of aroma compounds from Fucus serratus,
J. Sci. Food Agric., 2000, 75, 451-458. [all data]
Amboni, Junkes, et al., 2002
Amboni, R.D.DeM.C.; Junkes, B. daS.; Yunes, R.A.; Heinzen, V.E.F.,
Quantitative structure-property relationships study of chromatographic retention indices and normal boiling points for oxo compounds using the semi-empirical topological method,
J. Mol. Struct. (Theochem), 2002, 586, 1-3, 71-80, https://doi.org/10.1016/S0166-1280(02)00062-3
. [all data]
Kurdina, Markovich, et al., 1969
Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M.,
Gas chromatography of cyclic O-containing compounds
in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133. [all data]
Johanningsmeier and McFeeters, 2011
Johanningsmeier, S.D.; McFeeters, R.F.,
Detection of volatile spoilage metabolites in fermented cucumbers using nontargeted, comprehensive 2-dimensional gas chromatography-time-of-flight mass spectrometry (GCxGCxTOFMS),
J. Food Sci., 2011, 76, 1, c168-c177, https://doi.org/10.1111/j.1750-3841.2010.01918.x
. [all data]
Notes
Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point Ttriple Triple point temperature Ttrs Temperature of phase transition ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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