- InChI
- InChI=1S/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3
- InChI Key
- XUKSWKGOQKREON-UHFFFAOYSA-N
- Formula
- C8H14O4
- SMILES
- CC(=O)OCCCCOC(C)=O
- Molecular Weight1
- 174.20
- Other Names
-
- 1,4-Butanediol, 1,4-diacetate
- 1,4-Butylene glycol diacetate
- 1,4-Diacetoxybutane
- Butane-1,4-diol diacetate
- Butylene glycol diacetate
- NSC 67924
- Tetramethylene acetate
- Tetramethylene diacetate
- ω : Acentric Factor.
- Cp,gas : Ideal gas 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).
- 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.
- Ip : 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 | 0.6220 | Relay (1.0) Calculated Property | |
| ΔfG° | -604.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -844.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.60 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.12 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.893 | Crippen Calculated Property | |
| McVol | 138.460 | ml/mol | McGowan Calculated Property |
| Pc | 2561.10 | kPa | Joback Calculated Property |
| Inp | [1181.00; 1181.00] |
|
|
| Inp | 1181.00 | NIST | |
| Inp | 1181.00 | NIST | |
| Ip | [1763.00; 1768.00] |
|
|
| Ip | 1768.00 | NIST | |
| Ip | 1763.00 | NIST | |
| Ip | 1768.00 | NIST | |
| Ip | 1763.00 | NIST | |
| Tboil | 503.00 ± 5.00 | K | NIST |
| Tc | 658.65 | K | Relay (1.0) Calculated Property |
| Tfus | 285.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.543 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 403.50 ± 0.50 | K | 2.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [207.87; 448.27] | 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 | 4.64340e+01 | |||
| Coefficient B | 6.54240e-01 | |||
| Coefficient C | -2.22200e-04 | |||
| Coefficient D | -3.02000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 207.87 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 248.74 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 286.30 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 320.44 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 351.08 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 378.11 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 401.44 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 420.97 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 436.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 448.27 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0031659; 0.0002437] | Pa×s | [285.65; 474.02] |
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 | -1.22078e+01 | |||
| Coefficient B | 1.84316e+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. | 285.65 | |||
| Temperature range, max. | 474.02 | |||
| η | 0.0031659 | Pa×s | 285.65 | Calculated Property |
| η | 0.0020379 | Pa×s | 306.58 | Calculated Property |
| η | 0.0013878 | Pa×s | 327.51 | Calculated Property |
| η | 0.0009897 | Pa×s | 348.44 | Calculated Property |
| η | 0.0007334 | Pa×s | 369.37 | Calculated Property |
| η | 0.0005612 | Pa×s | 390.30 | Calculated Property |
| η | 0.0004413 | Pa×s | 411.23 | Calculated Property |
| η | 0.0003552 | Pa×s | 432.16 | Calculated Property |
| η | 0.0002917 | Pa×s | 453.09 | Calculated Property |
| η | 0.0002437 | Pa×s | 474.02 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,4-Butanediol, 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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