- InChI
- InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3/i1D3
- InChI Key
- DKPFZGUDAPQIHT-FIBGUPNXSA-N
- Formula
- C6H9D3O2
- SMILES
- CCCCOC(C)=O
- Molecular Weight1
- 119.18
- 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).
- I : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (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 | 0.4356 | Relay (1.0) Calculated Property | |
| ΔfG° | -310.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -494.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 43.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.97 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.350 | Crippen Calculated Property | |
| McVol | 102.840 | ml/mol | McGowan Calculated Property |
| Pc | 3124.49 | kPa | Joback Calculated Property |
| I | [1073.00; 1073.00] |
|
|
| I | 1073.00 | NIST | |
| I | 1073.00 | NIST | |
| Tboil | 397.22 | K | Relay (1.0) Calculated Property |
| Tc | 574.34 | K | Relay (1.0) Calculated Property |
| Tfus | 186.46 | K | Relay (1.0) Calculated Property |
| Vc | 0.399 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [149.10; 336.98] | 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 | 2.28430e+01 | |||
| Coefficient B | 5.19040e-01 | |||
| Coefficient C | -2.08000e-04 | |||
| Coefficient D | 3.10000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 149.10 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 180.57 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 209.37 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 235.51 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 258.99 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 279.84 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 298.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 313.63 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 326.61 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 336.98 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0060165; 0.0002560] | Pa×s | [199.71; 398.14] |
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 | -1.14480e+01 | |||
| Coefficient B | 1.26512e+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. | 199.71 | |||
| Temperature range, max. | 398.14 | |||
| η | 0.0060165 | Pa×s | 199.71 | Calculated Property |
| η | 0.0032049 | Pa×s | 221.76 | Calculated Property |
| η | 0.0019132 | Pa×s | 243.81 | Calculated Property |
| η | 0.0012441 | Pa×s | 265.85 | Calculated Property |
| η | 0.0008642 | Pa×s | 287.90 | Calculated Property |
| η | 0.0006322 | Pa×s | 309.95 | Calculated Property |
| η | 0.0004821 | Pa×s | 332.00 | Calculated Property |
| η | 0.0003802 | Pa×s | 354.04 | Calculated Property |
| η | 0.0003084 | Pa×s | 376.09 | Calculated Property |
| η | 0.0002560 | Pa×s | 398.14 | Calculated Property |
Similar Compounds
Find more compounds similar to butyl-d3 acetate.
Sources
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