- InChI
- InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3
- InChI Key
- MLHOXUWWKVQEJB-UHFFFAOYSA-N
- Formula
- C7H12O4
- SMILES
- CC(=O)OCC(C)OC(C)=O
- Molecular Weight1
- 160.17
- Other Names
-
- 1,2-Diacetoxypropane
- 1,2-Propanediol, 1,2-diacetate
- 1,2-Propylene diacetate
- 1,2-Propylene glycol diacetate
- 2-(Acetyloxy)-1-methylethyl acetate
- Methylethylene acetate
- Methylethylene diacetate
- NSC 75843
- Propane-1,2-diol diacetate
- Propylene acetate
- Propylene diacetate
- Propylene glycol diacetate
- propane-1,2-diyl diacetate
- «alpha»-Propylene glycol 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).
- 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).
- 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 | 0.5265 | Relay (1.0) Calculated Property | |
| ΔfG° | -615.12 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -839.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.06 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.86 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.62 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.501 | Crippen Calculated Property | |
| McVol | 124.370 | ml/mol | McGowan Calculated Property |
| Pc | 2853.57 | kPa | Joback Calculated Property |
| Inp | [996.00; 1018.50] |
|
|
| Inp | 1000.00 | NIST | |
| Inp | 997.00 | NIST | |
| Inp | 999.00 | NIST | |
| Inp | 1000.00 | NIST | |
| Inp | 998.00 | NIST | |
| Inp | 999.00 | NIST | |
| Inp | 1002.00 | NIST | |
| Inp | 996.00 | NIST | |
| Inp | 996.00 | NIST | |
| Inp | 998.00 | NIST | |
| Inp | 1001.00 | NIST | |
| Inp | 996.00 | NIST | |
| Inp | Outlier 1018.50 | NIST | |
| Ip | [1496.00; 1545.00] |
|
|
| Ip | 1545.00 | NIST | |
| Ip | 1496.00 | NIST | |
| Ip | 1496.00 | NIST | |
| Tboil | 463.70 | K | NIST |
| Tc | 621.34 | K | Relay (1.0) Calculated Property |
| Tfus | 242.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.483 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 54.90 | kJ/mol | 342.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 364.50 ± 0.50 | K | 2.40 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [186.34; 397.22] | 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 | 4.56610e+01 | |||
| Coefficient B | 5.65160e-01 | |||
| Coefficient C | -1.71000e-04 | |||
| Coefficient D | -4.26000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 186.34 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 222.31 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 255.47 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 285.66 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 312.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 336.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 357.17 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 374.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 387.59 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 397.22 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0078457; 0.0002351] | Pa×s | [242.15; 461.58] |
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 | -1.22268e+01 | |||
| Coefficient B | 1.78682e+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. | 242.15 | |||
| Temperature range, max. | 461.58 | |||
| η | 0.0078457 | Pa×s | 242.15 | Calculated Property |
| η | 0.0039947 | Pa×s | 266.53 | Calculated Property |
| η | 0.0022776 | Pa×s | 290.91 | Calculated Property |
| η | 0.0014165 | Pa×s | 315.29 | Calculated Property |
| η | 0.0009431 | Pa×s | 339.67 | Calculated Property |
| η | 0.0006631 | Pa×s | 364.05 | Calculated Property |
| η | 0.0004873 | Pa×s | 388.43 | Calculated Property |
| η | 0.0003713 | Pa×s | 412.81 | Calculated Property |
| η | 0.0002917 | Pa×s | 437.20 | Calculated Property |
| η | 0.0002351 | Pa×s | 461.58 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,2-Propanediol, 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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