2-Pentanol, 2-methyl-
- Formula: C6H14O
- Molecular weight: 102.1748
- IUPAC Standard InChIKey: WFRBDWRZVBPBDO-UHFFFAOYSA-N
- CAS Registry Number: 590-36-3
- 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: 2-Hydroxy-2-methylpentane; 2-Methyl-2-pentanol; 2-Methylpentan-2-ol; UN 2560; 1,1-Dimethylbutanol; 2-Methyl-2-hydroxypentane; Methyl-2 pentanol-2
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Condensed phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, Henry's Law data, 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 by: Eugene S. Domalski and Elizabeth D. Hearing
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference |
---|---|---|
69.080 | 298.15 | Ortega, 1986 |
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:
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
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 395. ± 2. | K | AVG | N/A | Average of 19 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 559.5 ± 0.7 | K | N/A | Gude and Teja, 1995 | |
Tc | 559.5 | K | N/A | Majer and Svoboda, 1985 | |
Tc | 559.5 | K | N/A | Lawrenson and Lee, 1978 | Uncertainty assigned by TRC = 0.7 K; Visual, decomp.; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 13.10 | kcal/mol | N/A | Majer and Svoboda, 1985 | |
ΔvapH° | 13.1 ± 0.05 | kcal/mol | C | Majer, Svoboda, et al., 1985 | AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
9.462 | 394.2 | N/A | Majer and Svoboda, 1985 | |
10.6 | 356. | A | Stephenson and Malanowski, 1987 | Based on data from 341. to 396. K.; AC |
11.7 | 345. | A | Stephenson and Malanowski, 1987 | Based on data from 330. to 397. K.; AC |
12.6 ± 0.05 | 313. | C | Majer, Svoboda, et al., 1985 | AC |
12.1 ± 0.05 | 328. | C | Majer, Svoboda, et al., 1985 | AC |
11.6 ± 0.05 | 343. | C | Majer, Svoboda, et al., 1985 | AC |
11.0 ± 0.05 | 358. | C | Majer, Svoboda, et al., 1985 | AC |
10.6 ± 0.05 | 368. | C | Majer, Svoboda, et al., 1985 | AC |
13.9 | 303. | N/A | Wilhoit and Zwolinski, 1973 | Based on data from 288. to 396. K.; AC |
11.7 | 283. | N/A | Stull, 1947 | Based on data from 268. to 394. K.; AC |
12.3 | 303. | I | Hovorka, Lankelma, et al., 1933 | Based on data from 288. to 396. K.; AC |
Enthalpy of vaporization
ΔvapH = A exp(-αTr)
(1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kcal/mol)
Tr = reduced temperature (T / Tc)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | 298. to 368. |
---|---|
A (kcal/mol) | 16.55 |
α | -1.23 |
β | 1.1694 |
Tc (K) | 559.5 |
Reference | Majer and Svoboda, 1985 |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
View plot Requires a JavaScript / HTML 5 canvas capable browser.
Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
268.7 to 394.3 | 4.99263 | 1707.886 | -51.913 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Reaction thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, 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 by: John E. Bartmess
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
C6H13O- + =
By formula: C6H13O- + H+ = C6H14O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 372.4 ± 2.0 | kcal/mol | CIDC | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
ΔrH° | 372.1 ± 2.8 | kcal/mol | G+TS | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 365.8 ± 2.1 | kcal/mol | H-TS | Haas and Harrison, 1993 | gas phase; Both metastable and 50 eV collision energy. |
ΔrG° | 365.5 ± 2.7 | kcal/mol | CIDC | Boand, Houriet, et al., 1983 | gas phase; value altered from reference due to change in acidity scale |
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 |
---|---|---|---|
31. | V | N/A |
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 |
---|---|---|---|---|---|
Packed | C78, Branched paraffin | 130. | 690.2 | Dallos, Sisak, et al., 2000 | He; Column length: 3.3 m |
Packed | SE-30 | 120. | 723. | Kowalski, 1992 | He, Gas Chrom Q (100-120 mesh); Column length: 0.25 m |
Packed | C78, Branched paraffin | 130. | 690.9 | Reddy, Dutoit, et al., 1992 | Chromosorb G HP; Column length: 3.3 m |
Packed | Apolane | 130. | 692. | Dutoit, 1991 | Column length: 3.7 m |
Capillary | OV-101 | 80. | 722.3 | Boneva, 1987 | N2; Column length: 100. m; Column diameter: 0.27 mm |
Capillary | OV-101 | 90. | 723.4 | Boneva, 1987 | N2; Column length: 100. m; Column diameter: 0.27 mm |
Packed | OV-101 | 120. | 735. | Fernández-Sánchez, Fernández-Torres, et al., 1987 | N2, Chromosorb W AW DMCS (80-100 mesh); Column length: 2. m |
Packed | OV-1 | 120. | 722. | Valko, Papp, et al., 1984 | Gas Chrom Q; Column length: 2. m |
Packed | Apiezon L | 120. | 707. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apiezon L | 160. | 717. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
Packed | Apolane | 70. | 688.8 | Riedo, Fritz, et al., 1976 | He, Chromosorb; Column length: 2.4 m |
Packed | SE-30 | 100. | 720. | Pías and Gascó, 1975 | Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m |
Packed | SE-30 | 120. | 716. | Pías and Gascó, 1975 | Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m |
Packed | SE-30 | 140. | 720. | Pías and Gascó, 1975 | Ar, Chromosorb W AW DMCS HP (80-100 mesh); Column length: 1. m |
Packed | SE-30 | 150. | 722. | Ashes and Haken, 1974 | Celaton (62-72 mesh); Column length: 3.7 m |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Carbowax 20M | 80. | 1112. | Boneva, 1987 | N2; Column length: 50. m; Column diameter: 0.23 mm |
Capillary | Carbowax 20M | 90. | 1114. | Boneva, 1987 | N2; Column length: 50. m; Column diameter: 0.23 mm |
Packed | Carbowax 20M | 80. | 1079. | Kersten and Poole, 1987 | N2, Chromosorb W-AW; Column length: 3.5 m |
Packed | Polyethylene Glycol 4000 | 100. | 1094. | Bonastre and Grenier, 1968 | Chromosorb P; Column length: 6. m |
Packed | Polyethylene Glycol 4000 | 120. | 1090. | Bonastre and Grenier, 1968 | Chromosorb P; Column length: 6. m |
Packed | Polyethylene Glycol 4000 | 140. | 1087. | Bonastre and Grenier, 1968 | Chromosorb P; Column length: 6. m |
Packed | Polyethylene Glycol 4000 | 80. | 1097. | Bonastre and Grenier, 1968 | Chromosorb P; Column length: 6. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-1 | 716. | Adedeji, Hartman, et al., 1991 | 60. m/0.25 mm/0.25 μm, He, 40. C @ 3. min, 2. K/min, 280. C @ 10. min |
Normal alkane RI, non-polar column, isothermal
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 704. | da Fonseca, Bizerra, et al., 2009 | 30. m/0.25 mm/0.25 μm, Hydrogen; Program: 35 0C 4 0C/min -> 180 0C 17 0C/min -> 280 0C (10 min) |
Capillary | Methyl Silicone | 720. | Chen and Feng, 2007 | Program: not specified |
Capillary | Methyl Silicone | 718. | Feng and Mu, 2007 | Program: not specified |
Capillary | Methyl Silicone | 720. | Kou, Zhang, et al., 2006 | Program: not specified |
Capillary | Methyl Silicone | 726. | Fu and Wang, 2004 | Program: not specified |
Capillary | SPB-5 | 724. | Begnaud, Pérès, et al., 2003 | 60. m/0.32 mm/1. μm; Program: not specified |
Capillary | Polydimethyl siloxane | 718. | Junkes, Castanho, et al., 2003 | Program: not specified |
Capillary | Methyl Silicone | 718. | Estrada and Gutierrez, 1999 | Program: not specified |
Capillary | SPB-1 | 719. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | SPB-1 | 719. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Capillary | SPB-1 | 725. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Capillary | OV-1 | 723. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1 | 725. | Ramsey and Flanagan, 1982 | Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | SOLGel-Wax | 1110. | 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 | 1101. | Johanningsmeier and McFeeters, 2011 | 30. m/0.25 mm/0.25 μm, Helium; Program: not specified |
Capillary | HP-Innowax | 1101. | Narain, Galvao, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 30C(5min) => 7C/min => 100C(5min) => 1C/min => 130C => 10C/min => 195C(45min) |
Capillary | HP-Innowax | 1101. | Narain, Galvao, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 30C(5min) => 7C/min => 100C(5min) => 1C/min => 130C => 10C/min => 195C(45min) |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ortega, 1986
Ortega, J.,
Excess molar heat capacities of the binary mixtures of cyclohexane with isomers of hexanol at 298.15 K,
Rev. Latinoam. Ing. Quim. Quim. Apl., 1986, 16, 307-315. [all data]
Gude and Teja, 1995
Gude, M.; Teja, A.S.,
Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols,
J. Chem. Eng. Data, 1995, 40, 1025-1036. [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]
Lawrenson and Lee, 1978
Lawrenson, I.J.; Lee, D.A.,
Thermodynamic properties of organic oxygen compounds XLVIII. The critical temperature of some alkanols,
J. Chem. Thermodyn., 1978, 10, 1111. [all data]
Majer, Svoboda, et al., 1985
Majer, V.; Svoboda, V.; Lencka, M.,
Enthalpies of vaporization and cohesive energies of dimethylpyridines and trimethylpyridines,
The Journal of Chemical Thermodynamics, 1985, 17, 4, 365-370, https://doi.org/10.1016/0021-9614(85)90133-8
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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
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Wilhoit and Zwolinski, 1973
Wilhoit, R.C.; Zwolinski, B.J.,
Physical and thermodynamic properties of aliphatic alcohols,
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Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
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. [all data]
Hovorka, Lankelma, et al., 1933
Hovorka, Frank; Lankelma, H.P.; Naujoks, C.K.,
Thermodynamic Properties of 2-Methylpentanol-2,
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Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G.,
The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols,
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Boand, Houriet, et al., 1983
Boand, G.; Houriet, R.; Baumann, T.,
The gas phase acidity of aliphatic alcohols,
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Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E.,
Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups,
J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0
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Kowalski, 1992
Kowalski, W.J.,
Free radical crosslinking of the gas chromatographic stationary phase containing europium chelates,
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Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz.,
Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups,
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Dutoit, 1991
Dutoit, J.,
Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases,
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Boneva, 1987
Boneva, S.,
Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns,
Chromatographia, 1987, 23, 1, 50-52, https://doi.org/10.1007/BF02310419
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Fernández-Sánchez, Fernández-Torres, et al., 1987
Fernández-Sánchez, E.; Fernández-Torres, A.; García-Domínguez, J.A.; García-Muñoz, J.; Menéndez, V.; Molera, M.J.; Santiuste, J.M.; Pertierra-Rimada, E.,
Mixed stationary phases in gas-liquid chromatography. Partition coefficients and retention indices in OV-101-OV-25, OV-101-Carbowax 20M and OV-225-SP-2340 mixtures,
J. Chromatogr., 1987, 410, 13-29, https://doi.org/10.1016/S0021-9673(00)90031-1
. [all data]
Valko, Papp, et al., 1984
Valko, K.; Papp, O.; Darvas, F.,
Selection of Gas Chromatographic Stationary Phase Pairs for Characterization of the 1-Octanol-Water Partition Coefficient,
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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]
Riedo, Fritz, et al., 1976
Riedo, F.; Fritz, D.; Tarján, G.; Kováts, E.Sz.,
A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography,
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. [all data]
Pías and Gascó, 1975
Pías, J.B.; Gascó, L.,
GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols,
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Ashes and Haken, 1974
Ashes, J.R.; Haken, J.K.,
Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters,
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Kersten and Poole, 1987
Kersten, B.R.; Poole, C.F.,
Influence of concurrent retention mechanisms on the determination of stationary phase selectivity in gas chromatography,
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Bonastre and Grenier, 1968
Bonastre, J.; Grenier, P.,
Contribution à l'étude de la polarité des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d'activité relatifs et des indices de rétention de quelques alcools aliphatiques,
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Adedeji, Hartman, et al., 1991
Adedeji, J.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T.,
Free and glycosidically bound aroma compounds in hog plum (Spondias mombins L.),
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Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases,
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Lebrón-Aguilar, R.; Quintanilla-López, J.E.; Tello, A.M.; Santiuste, J.M.,
Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases,
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Model of artificial neural network for quantitative structure-retention relations of saturated alcohols,
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da Fonseca, Bizerra, et al., 2009
da Fonseca, A.M.; Bizerra, A.M.C.; de Souza, J.S.N.; Monte, F.J.Q.; de Oliveira M.C.F.; de Mattos, M.C.; Cordell, G.A.; Braz-Filho, R.; Lemos, T.L.G.,
Constituents and antioxidant activity of two varieties of coconut water (Cocos nucifera L.),
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Chen and Feng, 2007
Chen, Y.; Feng, C.,
QSPR study on gas chromatography retention index of some organic pollutants,
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Feng and Mu, 2007
Feng, H.; Mu, L.-L.,
Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index,
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Stidy on the relationships between structures and gas chromatographic retention indices of alcohols,
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Fu, S.-P.; Wang, Y.-Q.,
Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector,
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Begnaud, Pérès, et al., 2003
Begnaud, F.; Pérès, C.; Berdagué, J.-L.,
Characterization of volatile effluents of livestock buildings by solid-phase microextraction,
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. [all data]
Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F.,
Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies,
Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]
Estrada and Gutierrez, 1999
Estrada, E.; Gutierrez, Y.,
Modeling chromatographic parameters by a novel graph theoretical sub-structural approach,
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Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D.,
Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]
Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J.,
Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning,
Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111
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Waggott and Davies, 1984
Waggott, A.; Davies, I.W.,
Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]
Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J.,
Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse,
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. [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),
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. [all data]
Narain, Galvao, et al., 2007
Narain, N.; Galvao, M.S.; Madruga, M.S.,
Volatile compounds captured through purge and trap technique in caja-umbu (Spondias sp.) fruits during maturation,
Food Chem., 2007, 102, 3, 726-731, https://doi.org/10.1016/j.foodchem.2006.06.003
. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas Chromatography, References
- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid Tboil Boiling point Tc Critical temperature d(ln(kH))/d(1/T) Temperature dependence parameter for Henry's Law constant k°H Henry's Law constant at 298.15K ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions 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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