- InChI
- InChI=1S/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3
- InChI Key
- QXJQHYBHAIHNGG-UHFFFAOYSA-N
- Formula
- C5H12O3
- SMILES
- CC(CO)(CO)CO
- Molecular Weight1
- 120.15
- CAS
- 77-85-0
- Other Names
-
- 1,1,1-trimethanolethane
- 1,1,1-trimethylolethane
- 1,1,1-tris(hydroxymethyl)ethane
- 1,1,1-tris(methylol)ethane
- 2,2-bis(hydroxymethyl)-1-propanol
- 2,2-di(hydroxymethyl)propanol
- 2-(hydroxymethyl)-2-methyl-1,3-propanediol
- Methriol
- Metriol
- NSC 65581
- TME
- Trimet
- Tris(hydroxymethyl)ethane
- ethane, 1,1,1-tris(hydroxymethyl)-
- ethylidynetrimethanol
- methyltrimethanolmethane
- pentaglycerine
- trimethylolethane
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8121 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-2941.80; -2938.00] | kJ/mol |
|
| ΔcH°solid | -2938.00 ± 2.90 | kJ/mol | NIST |
| ΔcH°solid | -2941.80 | kJ/mol | NIST |
| ΔfG° | -416.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -584.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-744.30; -740.78] | kJ/mol |
|
| ΔfH°solid | -744.30 ± 3.00 | kJ/mol | NIST |
| ΔfH°solid | -740.78 | kJ/mol | NIST |
| ΔfusH° | 13.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | -1.030 | Crippen Calculated Property | |
| McVol | 98.920 | ml/mol | McGowan Calculated Property |
| Pc | 5080.25 | kPa | Joback Calculated Property |
| Tboil | 568.04 | K | Relay (1.0) Calculated Property |
| Tc | 766.49 | K | Relay (1.0) Calculated Property |
| Tfus | [470.00; 473.70] | K |
|
| Tfus | 470.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 473.70 ± 0.10 | K | NIST |
| Tfus | 470.00 ± 2.00 | K | NIST |
| Tfus | 471.30 ± 0.40 | K | NIST |
| Tfus | 473.70 ± 0.10 | K | NIST |
| Vc | 0.340 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 182.60 | J/mol×K | 299.15 | NIST |
| ΔfusH | [4.70; 23.17] | kJ/mol | [354.00; 474.40] |
|
| ΔfusH | 23.17 | kJ/mol | 354.00 | NIST |
| ΔfusH | 4.70 | kJ/mol | 418.00 | NIST |
| ΔfusH | 4.70 | kJ/mol | 418.00 | NIST |
| ΔfusH | 5.38 | kJ/mol | 470.00 | NIST |
| ΔfusH | 5.38 | kJ/mol | 470.00 | NIST |
| ΔfusH | 4.80 | kJ/mol | 472.40 | NIST |
| ΔfusH | 4.72 | kJ/mol | 474.40 | NIST |
| ΔfusS | [11.44; 65.46] | J/mol×K | [354.00; 470.00] |
|
| ΔfusS | 65.46 | J/mol×K | 354.00 | NIST |
| ΔfusS | 11.44 | J/mol×K | 470.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [147.59; 334.76] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -1.02570e+01 | |||
| Coefficient B | 7.06620e-01 | |||
| Coefficient C | -5.11200e-04 | |||
| Coefficient D | 1.49600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 147.59 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 182.37 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 212.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 238.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 261.00 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 280.22 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 296.73 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 311.01 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 323.53 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 334.76 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0002050; 0.0000546] | Pa×s | [471.77; 524.77] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -2.15933e+01 | |||
| Coefficient B | 6.18055e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 471.77 | |||
| Temperature range, max. | 524.77 | |||
| η | 0.0002050 | Pa×s | 471.77 | Calculated Property |
| η | 0.0001744 | Pa×s | 477.66 | Calculated Property |
| η | 0.0001490 | Pa×s | 483.55 | Calculated Property |
| η | 0.0001278 | Pa×s | 489.44 | Calculated Property |
| η | 0.0001099 | Pa×s | 495.32 | Calculated Property |
| η | 0.0000950 | Pa×s | 501.21 | Calculated Property |
| η | 0.0000823 | Pa×s | 507.10 | Calculated Property |
| η | 0.0000715 | Pa×s | 512.99 | Calculated Property |
| η | 0.0000624 | Pa×s | 518.88 | Calculated Property |
| η | 0.0000546 | Pa×s | 524.77 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-.
Mixtures
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Partial Molar Volumes of Selected Aliphatic Alcohols at Infinite Dilution in Water at Temperatures T = (278 to 573) K and Pressures up to 30 MPa
- Partial Molar Isentropic Compressions and Partial Molar Volumes of Selected Branched Aliphatic Alcohols at Infinite Dilution in Water at Temperatures from T = (278 to 318) K and Atmospheric Pressure
- Joback Method
- McGowan Method
- NIST Webbook
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