- InChI
- InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3
- InChI Key
- IHJUECRFYCQBMW-UHFFFAOYSA-N
- Formula
- C8H14O2
- SMILES
- CC(C)(O)C#CC(C)(C)O
- Molecular Weight1
- 142.20
- Other Names
-
- 2,5-dimethyl-3-hexyne-2,5-diol
- 2,5-dimethylhexyne-2,5-diol
- D 43
- Dimethylhexynediol
- Kemitracin-50
- Tetramethylbutynediol
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.6575 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-4776.40; -4763.20] | kJ/mol |
|
| ΔcH°solid | -4763.20 ± 1.40 | kJ/mol | NIST |
| ΔcH°solid | -4776.40 ± 2.40 | kJ/mol | NIST |
| ΔfG° | -48.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -245.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-386.00; -385.70] | kJ/mol |
|
| ΔfH°solid | -386.00 ± 3.30 | kJ/mol | NIST |
| ΔfH°solid | -385.70 ± 1.40 | kJ/mol | NIST |
| ΔfusH° | 12.95 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 106.70 ± 0.90 | kJ/mol | NIST |
| ΔvapH° | 82.80 ± 1.00 | kJ/mol | NIST |
| IE | 9.70 | eV | NIST |
| log10WS | -0.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.532 | Crippen Calculated Property | |
| McVol | 126.720 | ml/mol | McGowan Calculated Property |
| Pc | 3886.79 | kPa | Joback Calculated Property |
| Tboil | 478.65 ± 2.00 | K | NIST |
| Tc | 642.07 | K | Relay (1.0) Calculated Property |
| Tfus | [367.65; 368.15] | K |
|
| Tfus | 368.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 367.65 ± 1.00 | K | NIST |
| Tfus | 368.00 ± 3.00 | K | NIST |
| Vc | 0.487 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 82.80 | kJ/mol | 298.15 | Vaporization Enthalpies of the r,o-Alkanediols by Correlation Gas Chromatography |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [395.20; 470.50] | K | [0.90; 89.30] |
|
| Tboilr | 395.20 | K | 0.90 | NIST |
| Tboilr | 470.50 ± 2.50 | K | 89.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [180.38; 411.21] | 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 | -2.51900e+01 | |||
| Coefficient B | 9.33680e-01 | |||
| Coefficient C | -7.23660e-04 | |||
| Coefficient D | 2.26380e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 180.38 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 224.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 262.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 294.77 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 322.19 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 345.45 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 365.27 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 382.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 397.43 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 411.21 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexyne-2,5-diol, 2,5-dimethyl-.
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
- Vaporization Enthalpies of the r,o-Alkanediols by Correlation Gas Chromatography
- Joback Method
- McGowan Method
- NIST Webbook
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