- InChI
- InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h5-8H,1-2H3
- InChI Key
- KDOWHHULNTXTNS-UHFFFAOYSA-N
- Formula
- C6H10O2
- SMILES
- CC(O)C#CC(C)O
- Molecular Weight1
- 114.14
- CAS
- 3031-66-1
- Other Names
-
- Hexyne-3-diol-2,5
- 3-Hexyn-2,5-diol
- hex-3-yne-2,5-diol
- ω : Acentric Factor.
- 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).
- ΔfusH° : Enthalpy of fusion at standard conditions (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).
- Inp : Non-polar retention indices.
- 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 | 0.6018 | Relay (1.0) Calculated Property | |
| ΔfG° | -76.08 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -192.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.55 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.13 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.85 | eV | Relay (1.0) Calculated Property |
| log10WS | 0.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.249 | Crippen Calculated Property | |
| McVol | 98.540 | ml/mol | McGowan Calculated Property |
| Pc | 4862.97 | kPa | Joback Calculated Property |
| Inp | [161.40; 161.40] |
|
|
| Inp | 161.40 | NIST | |
| Inp | 161.40 | NIST | |
| Tboil | 477.64 | K | Relay (1.0) Calculated Property |
| Tc | 629.59 | K | Relay (1.0) Calculated Property |
| Tfus | 319.93 | K | Relay (1.0) Calculated Property |
| Vc | 0.358 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 394.20 | K | 2.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [140.24; 306.17] | 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 | 2.22100e+01 | |||
| Coefficient B | 5.03840e-01 | |||
| Coefficient C | -2.77660e-04 | |||
| Coefficient D | 5.77800e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 140.24 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.26 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 193.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 216.03 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 236.13 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 253.96 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 269.69 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 283.52 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 295.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 306.17 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Hexyne-2,5-diol.
Sources
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