1,3-Butanediol
- Formula: C4H10O2
- Molecular weight: 90.1210
- IUPAC Standard InChIKey: PUPZLCDOIYMWBV-UHFFFAOYSA-N
- CAS Registry Number: 107-88-0
- 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. - Species with the same structure:
- Stereoisomers:
- Other names: β-Butylene glycol; Methyltrimethylene glycol; 1-Methyl-1,3-propanediol; 1,3-Butylene glycol; 1,3-Dihydroxybutane; Butane-1,3-diol; BD; 1,3-Butandiol; 1,3-Butylenglykol; 1,3-Butanodiol; Butanediol,1,3-; (RS)-1,3-Butanediol; Butylene glycol; NSC 402145
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Gas phase thermochemistry data
Go To: Top, Phase change data, Gas phase ion energetics data, 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 | -433. ± 3. | kJ/mol | Ccb | Gardner and Hussain, 1972 | ALS |
ΔfH°gas | -447.1 | kJ/mol | N/A | Moureu and Dode, 1937 | Value computed using ΔfHliquid° value of -515.1 kj/mol from Moureu and Dode, 1937 and ΔvapH° value of 68.0 kj/mol from Gardner and Hussain, 1972.; DRB |
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
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 480. ± 3. | K | AVG | N/A | Average of 8 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 72.6 ± 0.3 | kJ/mol | GS | Verevkin, 2007 | Based on data from 288. to 332. K.; AC |
ΔvapH° | 72.8 ± 0.6 | kJ/mol | C | Ermelinda Eusébio, Lopes Jesus, et al., 2003 | AC |
ΔvapH° | 74.5 ± 1.0 | kJ/mol | EB | Steele, Chirico, et al., 1996 | Based on data from 365. to 518. K.; AC |
ΔvapH° | 68.0 | kJ/mol | N/A | Gardner and Hussain, 1972 | DRB |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
72.3 ± 0.8 | 320. | EB | Steele, Chirico, et al., 1996 | Based on data from 365. to 518. K.; AC |
68.3 ± 0.7 | 360. | EB | Steele, Chirico, et al., 1996 | Based on data from 365. to 518. K.; AC |
64.1 ± 0.6 | 400. | EB | Steele, Chirico, et al., 1996 | Based on data from 365. to 518. K.; AC |
59.5 ± 0.5 | 440. | EB | Steele, Chirico, et al., 1996 | Based on data from 365. to 518. K.; AC |
54.4 ± 0.6 | 480. | EB | Steele, Chirico, et al., 1996 | Based on data from 365. to 518. K.; AC |
67.6 | 377. | A | Stephenson and Malanowski, 1987 | Based on data from 362. to 483. K.; AC |
68. ± 2. | 373. | V | Gardner and Hussain, 1972 | ALS |
59.7 | 398. | N/A | Schierholtz and Staples, 1935 | Based on data from 373. to 423. K.; AC |
58.1 | 451. | N/A | Schierholtz and Staples, 1935 | Based on data from 423. to 480. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
295.4 to 479.7 | 8.58087 | 6105.167 | 230.59 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
Gas phase ion energetics 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: John E. Bartmess
Electron affinity determinations
EA (eV) | Reference | Comment |
---|---|---|
0.0080 ± 0.0010 | Carles, Desfrancois, et al., 2001 |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Moureu and Dode, 1937
Moureu, H.; Dode, M.,
Chaleurs de formation de l'oxyde d'ethylene, de l'ethanediol et de quelques homologues,
Bull. Soc. Chim. France, 1937, 4, 637-647. [all data]
Verevkin, 2007
Verevkin, Sergey P.,
Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols,
J. Chem. Eng. Data, 2007, 52, 1, 301-308, https://doi.org/10.1021/je060419q
. [all data]
Ermelinda Eusébio, Lopes Jesus, et al., 2003
Ermelinda Eusébio, M.; Lopes Jesus, A.J.; Cruz, Mafalda S.C.; Leitão, M. Luisa P.; Simões Redinha, J.,
Enthalpy of vaporisation of butanediol isomers,
The Journal of Chemical Thermodynamics, 2003, 35, 1, 123-129, https://doi.org/10.1016/S0021-9614(02)00306-3
. [all data]
Steele, Chirico, et al., 1996
Steele, W.V.; Chirico, R.D.; Knipmeyer, S.E.; Nguyen, A.,
Vapor Pressure of Acetophenone, (±)-1,2-Butanediol, (±)-1,3-Butanediol, Diethylene Glycol Monopropyl Ether, 1,3-Dimethyladamantane, 2-Ethoxyethyl Acetate, Ethyl Octyl Sulfide, and Pentyl Acetate,
J. Chem. Eng. Data, 1996, 41, 6, 1255-1268, https://doi.org/10.1021/je9601117
. [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]
Schierholtz and Staples, 1935
Schierholtz, O.J.; Staples, M.L.,
Vapor Pressures of Certain Glycols,
J. Am. Chem. Soc., 1935, 57, 12, 2709-2711, https://doi.org/10.1021/ja01315a106
. [all data]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Carles, Desfrancois, et al., 2001
Carles, S.; Desfrancois, C.; Schermann, J.P.; Jalbout, A.F.; Adamowicz, L.,
Dipole-bound anion of 1,3-butanediol. Ab initio and Rydberg electron transfer spectroscopy study,
Chem. Phys., 2001, 334, 374-380. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
EA Electron affinity Tboil Boiling point ΔfH°gas Enthalpy of formation of gas 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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