- InChI
- InChI=1S/C8H10O4/c1-7(9)11-5-3-4-6-12-8(2)10/h5-6H2,1-2H3
- InChI Key
- TVIMIQVBDDNCCR-UHFFFAOYSA-N
- Formula
- C8H10O4
- SMILES
- CC(=O)OCC#CCOC(C)=O
- Molecular Weight1
- 170.16
- CAS
- 1573-17-7
- Other Names
-
- 1,4-Diacetoxy-2-butyne
- 2-Butynediol-1,4-diacetate
- Butynediol diacetate
- but-2-yne-1,4-diyl diacetate
- 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).
- 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 | 0.4890 | Relay (1.0) Calculated Property | |
| ΔfG° | -401.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -543.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.50 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.51 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.116 | Crippen Calculated Property | |
| McVol | 129.860 | ml/mol | McGowan Calculated Property |
| Pc | 3032.27 | kPa | Joback Calculated Property |
| Tboil | 488.88 | K | Relay (1.0) Calculated Property |
| Tc | 660.94 | K | Relay (1.0) Calculated Property |
| Tfus | 301.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.480 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 395.70 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.97; 387.15] | 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 | 6.39920e+01 | |||
| Coefficient B | 5.04440e-01 | |||
| Coefficient C | -1.30060e-04 | |||
| Coefficient D | -5.12200e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 190.97 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 223.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 254.44 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 282.40 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 307.63 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 329.97 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 349.25 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 365.32 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 378.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 387.15 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Butyne-1,4-diol, diacetate.
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
- Joback Method
- McGowan Method
- NIST Webbook
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