1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-
- Formula: C5H12O3
- Molecular weight: 120.1470
- IUPAC Standard InChIKey: QXJQHYBHAIHNGG-UHFFFAOYSA-N
- CAS Registry Number: 77-85-0
- 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. - Other names: Ethane, 1,1,1-tris(hydroxymethyl)-; Methriol; Methyltrimethanolmethane; Metriol; Trimet; Trimethylolethane; Tris(hydroxymethyl)ethane; TME; 1,1,1-Trimethanolethane; 1,1,1-Trimethylolethane; 1,1,1-Tris(hydroxymethyl)ethane; 1,1,1-Tris(methylol)ethane; 2-(Hydroxymethyl)-2-methyl-1,3-propanediol; NSC 65581; Pentaglycerine; ethylidynetrimethanol
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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°solid | -177.9 ± 0.71 | kcal/mol | Ccb | Medard and Thomas, 1954 | Heat of combustion corrected for pressure; ALS |
ΔfH°solid | -177.05 | kcal/mol | Ccb | Medard, 1954 | crystal phase; Heat of combustion corrected for pressure; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -702.2 ± 0.70 | kcal/mol | Ccb | Medard and Thomas, 1954 | Heat of combustion corrected for pressure; Corresponding ΔfHºsolid = -177.9 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
ΔcH°solid | -703.10 | kcal/mol | Ccb | Medard, 1954 | crystal phase; Heat of combustion corrected for pressure; Corresponding ΔfHºsolid = -177.05 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Constant pressure heat capacity of solid
Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
43.64 | 299.15 | Suenaga, Matsuo, et al., 1990 | T = 18 to 375 K. Unsmoothed experimental datum.; DH |
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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
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 |
---|---|---|---|---|---|
Tfus | 473.7 | K | N/A | Suenaga, Matsuo, et al., 1990, 2 | Crystal phase 1 phase; Uncertainty assigned by TRC = 0.1 K; TRC |
Tfus | 470. | K | N/A | Murrill and Breed, 1970 | Crystal phase 1 phase; Uncertainty assigned by TRC = 2. K; TRC |
Tfus | 471.3 | K | N/A | Derfer, Greenlee, et al., 1949 | Uncertainty assigned by TRC = 0.4 K; TRC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
1.13 | 474.4 | N/A | Salud, López, et al., 1999 | AC |
1.29 | 470. | N/A | Domalski and Hearing, 1996 | AC |
1.1 | 472.4 | DSC | Granzow, 1996 | AC |
1.1 | 473.7 | DSC | Suenaga, Matsuo, et al., 1990 | Based on data from 353. to 483. K.; AC |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
15.65 | 354. | Domalski and Hearing, 1996 | CAL |
2.734 | 470. |
Enthalpy of phase transition
ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
5.0765 | 358.2 | crystaline, II | crystaline, I | Suenaga, Matsuo, et al., 1990 | DH |
1.123 | 474. | crystaline, I | liquid | Suenaga, Matsuo, et al., 1990 | DH |
5.5387 | 354. | crystaline, II | crystaline, I | Murrill and Breed, 1970, 2 | DH |
1.286 | 470. | crystaline, I | liquid | Murrill and Breed, 1970, 2 | DH |
Entropy of phase transition
ΔStrs (cal/mol*K) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
---|---|---|---|---|---|
14.17 | 358.2 | crystaline, II | crystaline, I | Suenaga, Matsuo, et al., 1990 | DH |
2.36 | 474. | crystaline, I | liquid | Suenaga, Matsuo, et al., 1990 | DH |
15.6 | 354. | crystaline, II | crystaline, I | Murrill and Breed, 1970, 2 | DH |
2.70 | 470. | crystaline, I | liquid | Murrill and Breed, 1970, 2 | DH |
IR Spectrum
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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
Gas Phase Spectrum
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Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
Mass spectrum (electron ionization)
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, NIST Subscription Links, 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
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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-1452 |
NIST MS number | 229703 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), NIST Subscription Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Medard and Thomas, 1954
Medard, L.; Thomas, M.,
Chaleurs de combustion de vingt-quatre substances explosives ou apparentees a des explosifs,
Mem. Poudres, 1954, 36, 97-127. [all data]
Medard, 1954
Medard, L.,
Tables thermochimiques a l'usage des techniciens des substances explosives,
Mem. Artillerie Fr. Sci. Tech. Armement, 1954, 28, 415-492. [all data]
Suenaga, Matsuo, et al., 1990
Suenaga, K.; Matsuo, T.; Suga, H.,
Heat capacity and phase transition of trimethylolethane,
Thermochim. Acta, 1990, 163, 263-270. [all data]
Suenaga, Matsuo, et al., 1990, 2
Suenaga, K.; Matsuo, T.; Suga, H.,
Heat Capacity and Phase transition of Trimethylolethane,
Thermochim. Acta, 1990, 163, 263. [all data]
Murrill and Breed, 1970
Murrill, E.; Breed, L.W.,
Solid-solid phase transitions determined by differential scanning calorime- try. Part I. Tetrahedral Substances.,
Thermochim. Acta, 1970, 1, 239. [all data]
Derfer, Greenlee, et al., 1949
Derfer, J.M.; Greenlee, K.W.; Boord, C.E.,
A New Synthesis of Monoalkylcyclobutanes: Reduction of Neopentyl Type Tribromides,
J. Am. Chem. Soc., 1949, 71, 175. [all data]
Salud, López, et al., 1999
Salud, Josep; López, David O.; Barrio, Maria; Tamarit, Josep Ll.,
Two-component systems of isomorphous orientationally disordered crystals. Part 1 Packing of the mixed crystals,
J. Mater. Chem., 1999, 9, 4, 909-916, https://doi.org/10.1039/a808258h
. [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]
Granzow, 1996
Granzow, Bettina,
Hydrogen bonding and phase transitions of a group of alcohols derived from 2,2-dimethylpropane,
Journal of Molecular Structure, 1996, 381, 1-3, 127-131, https://doi.org/10.1016/0022-2860(96)09232-0
. [all data]
Murrill and Breed, 1970, 2
Murrill, E.; Breed, L.,
Solid-solid phase transitions determined by differential scanning calorimetry,
Thermochim. Acta, 1970, 1, 239-246. [all data]
Notes
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- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid Tfus Fusion (melting) point ΔHtrs Enthalpy of phase transition ΔStrs Entropy of phase transition ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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