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

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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
Δ_fH°_gas	-442.0 ± 5.7	kJ/mol	Ccr	Knauth and Sabbah, 1990	see Knauth and Sabbah, 1989; ALS
Δ_fH°_gas	-449. ± 3.	kJ/mol	Ccb	Gardner and Hussain, 1972	ALS
Δ_fH°_gas	-444.5	kJ/mol	N/A	Miller, 1936	Value computed using Δ_fH_liquid° value of -526.5 kj/mol from Miller, 1936 and Δ_vapH° value of 82.0 kj/mol from Gardner and Hussain, 1972.; DRB

Condensed phase thermochemistry data

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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
Δ_fH°_liquid	-528.8 ± 5.7	kJ/mol	Ccr	Knauth and Sabbah, 1990	see Knauth and Sabbah, 1989; ALS
Δ_fH°_liquid	-531. ± 3.	kJ/mol	Ccb	Gardner and Hussain, 1972	ALS
Δ_fH°_liquid	-526.51	kJ/mol	Ccb	Miller, 1936	%hf calculated possible error by author; ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-3153.7 ± 5.7	kJ/mol	Ccr	Knauth and Sabbah, 1990	see Knauth and Sabbah, 1989; Corresponding Δ_fHº_liquid = -528.8 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_liquid	-3151.1 ± 2.8	kJ/mol	Ccb	Gardner and Hussain, 1972	Corresponding Δ_fHº_liquid = -531.49 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δ_cH°_liquid	-3156.	kJ/mol	Ccb	Miller, 1936	%hf calculated possible error by author; Corresponding Δ_fHº_liquid = -526.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity	Value	Units	Method	Reference	Comment
S°_liquid	321.3	J/mol*K	N/A	Miller, 1935	Extrapolation below 90 K, 78.49 J/mol*K.; DH

Phase change data

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Data compiled as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
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
T_boil	512. ± 7.	K	AVG	N/A	Average of 8 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_fus	378.	K	N/A	Lipkin and Layloff, 1970	Uncertainty assigned by TRC = 2. K; TRC
T_fus	257.55	K	N/A	Mellan, 1962	Uncertainty assigned by TRC = 0.6 K; TRC
Quantity	Value	Units	Method	Reference	Comment
T_triple	254.4	K	N/A	Knauth and Sabbah, 1990, 2	Uncertainty assigned by TRC = 0.1 K; TRC
T_triple	248.0	K	N/A	Nitta, Seki, et al., 1950	Uncertainty assigned by TRC = 0.2 K; TRC
T_triple	248.	K	N/A	Miller, 1936, 2	Uncertainty assigned by TRC = 0.4 K; TRC
Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	86.8	kJ/mol	N/A	Knauth and Sabbah, 1990	DRB
Δ_vapH°	86.8 ± 0.5	kJ/mol	C	Knauth and Sabbah, 1988	See also Knauth and Sabbah, 1990.; AC
Δ_vapH°	86.8 ± 0.5	kJ/mol	C	Knauth and Sabbah, 1988, 2	ALS
Δ_vapH°	82.0	kJ/mol	N/A	Gardner and Hussain, 1972	DRB

Enthalpy of vaporization

Δ_vapH (kJ/mol)	Temperature (K)	Method	Reference	Comment
78.6	406.	A	Stephenson and Malanowski, 1987	Based on data from 391. to 479. K.; AC
82. ± 2.	446.	V	Gardner and Hussain, 1972	ALS

Enthalpy of fusion

Δ_fusH (kJ/mol)	Temperature (K)	Reference	Comment
15.72	248.	Domalski and Hearing, 1996	AC
15.728	248.0	Miller, 1935	DH

Entropy of fusion

Δ_fusS (J/mol*K)	Temperature (K)	Reference	Comment
63.4	248.0	Miller, 1935	DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

LIQUID; Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY; 4 cm^-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

References

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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]

Lipkin and Layloff, 1970
Lipkin, D.; Layloff, T., Cyclic Sulfite and Sulfate Esters of Polymethylene Glycols, J. Chem. Eng. Data, 1970, 15, 450. [all data]

Mellan, 1962
Mellan, I., Polyhydric Alcohols, Spartan Books: Washington, DC, 1962. [all data]

Knauth and Sabbah, 1990, 2
Knauth, P.; Sabbah, R., Can. J. Chem., 1990, 68, 731. [all data]

Nitta, Seki, et al., 1950
Nitta, I.; Seki, S.; Momotani, M., The Phase Transition in Pentaerythritol I., Proc. Jpn. Acad., 1950, 26, 9, 25-9. [all data]

Miller, 1936, 2
Miller, P., The Free Energy of Furfural and Some of Its Derivatives, Iowa State Coll. J. Sci., 1936, 10, 91-3. [all data]

Knauth and Sabbah, 1988
Knauth, P.; Sabbah, R., Energetics of intra- and intermolecular bonds in ω-alkanediols. I. Calorimetric investigation of the enthalpies of vaporization at 298.15 K, Bull. Soc. Chim. Fr., 1988, 5, 834. [all data]

Knauth and Sabbah, 1988, 2
Knauth, P.; Sabbah, R., Energetique des liaisons intra- et intermoleculaires dans la serie des <omega>-alcanediols. I : etude calorimetrique des enthalpies de vaporisation a 298,15 K, Bull. Soc. Chim. Fr., 1988, 834-836. [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]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Notes

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Symbols used in this document:

S°_liquid	Entropy of liquid at standard conditions
T_boil	Boiling point
T_fus	Fusion (melting) point
T_triple	Triple point temperature
Δ_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions
Δ_fusH	Enthalpy of fusion
Δ_fusS	Entropy of fusion
Δ_vapH	Enthalpy of vaporization
Δ_vapH°	Enthalpy of vaporization at standard conditions

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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