1,5-Pentanediol
- Formula: C5H12O2
- Molecular weight: 104.1476
- IUPAC Standard InChI: InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2
- IUPAC Standard InChIKey: ALQSHHUCVQOPAS-UHFFFAOYSA-N
- CAS Registry Number: 111-29-5
- 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: α,ω-Pentanediol; Pentamethylene glycol; Pentylene glycol; 1,5-Dihydroxypentane; 1,5-Pentamethylene glycol; Pentane-1,5-diol; 1,5-Pentandiol; 1,5-Pentylene glycol; Pentane diol-1,5; NSC 5927
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -105.6 ± 1.4 | kcal/mol | Ccr | Knauth and Sabbah, 1990 | see Knauth and Sabbah, 1989; ALS |
| ΔfH°gas | -107.3 ± 0.8 | kcal/mol | Ccb | Gardner and Hussain, 1972 | ALS |
| ΔfH°gas | -106.2 | kcal/mol | N/A | Miller, 1936 | Value computed using ΔfHliquid° value of -526.5 kj/mol from Miller, 1936 and ΔvapH° value of 82.0 kj/mol from Gardner and Hussain, 1972.; DRB |
Condensed phase thermochemistry 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:
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 |
|---|---|---|---|---|---|
| ΔfH°liquid | -126.4 ± 1.4 | kcal/mol | Ccr | Knauth and Sabbah, 1990 | see Knauth and Sabbah, 1989; ALS |
| ΔfH°liquid | -127.0 ± 0.7 | kcal/mol | Ccb | Gardner and Hussain, 1972 | ALS |
| ΔfH°liquid | -125.84 | kcal/mol | Ccb | Miller, 1936 | %hf calculated possible error by author; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -753.8 ± 1.4 | kcal/mol | Ccr | Knauth and Sabbah, 1990 | see Knauth and Sabbah, 1989; Corresponding ΔfHºliquid = -126.4 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -753.12 ± 0.66 | kcal/mol | Ccb | Gardner and Hussain, 1972 | Corresponding ΔfHºliquid = -127.03 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| ΔcH°liquid | -754.3 | kcal/mol | Ccb | Miller, 1936 | %hf calculated possible error by author; Corresponding ΔfHºliquid = -125.8 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid | 76.79 | cal/mol*K | N/A | Miller, 1935 | Extrapolation below 90 K, 78.49 J/mol*K.; DH |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, 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, IR Spectrum, 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: 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-1716 |
| NIST MS number | 229403 |
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 | Apiezon L | 160. | 993. | Bogoslovsky, Anvaer, et al., 1978 | Celite 545 |
| Packed | SE-30 | 175. | 1029. | Casteignau and Villessot, 1968 | Column length: 3. m |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-1 | 1016. | Peng, 2000 | 15. m/0.53 mm/1. μm, He; Program: 40C(3min) => 8C/min => 200(1min) => 5C/min => 300C(25min) |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, IR Spectrum, 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.
Knauth and Sabbah, 1990
Knauth, P.; Sabbah, R.,
Energetics of intra- and intermolecular bonds in ω-alkanediols (II) Thermochemical study of 1,2-ethanediol, 1,3-propanediol, 1,4-butanediol, and 1,5-pentanediol at 298.15K,
Struct. Chem., 1990, 1, 43-46. [all data]
Knauth and Sabbah, 1989
Knauth, P.; Sabbah, R.,
Combustion calorimetry on milligram samples of liquid substances with a CRMT rocking bomb calorimeter. Application to the study of ω-alkanediol at 298.15 K,
J. Chem. Thermodyn., 1989, 21, 203-210. [all data]
Gardner and Hussain, 1972
Gardner, P.J.; Hussain, K.S.,
The standard enthalpies of formation of some aliphatic diols,
J. Chem. Thermodyn., 1972, 4, 819-827. [all data]
Miller, 1936
Miller, P.,
The free energy of furfural and some of its derivatives,
Iowa State Coll. J. Sci., 1936, 10, 91-93. [all data]
Miller, 1935
Miller, P.,
The free energy of furfural and some of its derivatives,
Iowa State Coll. J. Sci., 1935, 10, 91-93. [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]
Casteignau and Villessot, 1968
Casteignau, G.; Villessot, D.,
Identification par chromatographie en phase gaseuse de composés difonctionnels insaturés. I. Synthèse et indices de rétention,
Bull. Soc. Chim. Fr., 1968, 9, 3893-3903. [all data]
Peng, 2000
Peng, C.T.,
Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index,
J. Chromatogr. A, 2000, 903, 1-2, 117-143, https://doi.org/10.1016/S0021-9673(00)00901-8
. [all data]
Notes
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- Symbols used in this document:
S°liquid Entropy of liquid at standard conditions ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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