- InChI
- InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3/i1D3
- InChI Key
- XUPYJHCZDLZNFP-FIBGUPNXSA-N
- Formula
- C8H13D3O2
- SMILES
- CCCCOC(=O)CCC
- Molecular Weight1
- 147.23
- 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 | 0.5422 | Relay (1.0) Calculated Property | |
| ΔfG° | -293.89 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -529.39 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 50.34 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.78 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.09 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.130 | Crippen Calculated Property | |
| McVol | 131.020 | ml/mol | McGowan Calculated Property |
| Pc | 2548.19 | kPa | Joback Calculated Property |
| I | [1212.00; 1212.00] |
|
|
| I | 1212.00 | NIST | |
| I | 1212.00 | NIST | |
| Tboil | 429.75 | K | Relay (1.0) Calculated Property |
| Tc | 618.39 | K | Relay (1.0) Calculated Property |
| Tfus | 186.57 | K | Relay (1.0) Calculated Property |
| Vc | 0.513 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [191.53; 440.16] | 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 | 2.10250e+01 | |||
| Coefficient B | 7.09040e-01 | |||
| Coefficient C | -3.16800e-04 | |||
| Coefficient D | 2.69000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 191.53 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 233.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 271.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 305.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 336.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 364.16 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 388.08 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 408.66 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 426.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 440.16 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0061578; 0.0002638] | Pa×s | [222.25; 428.82] |
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 | -1.16297e+01 | |||
| Coefficient B | 1.45344e+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. | 222.25 | |||
| Temperature range, max. | 428.82 | |||
| η | 0.0061578 | Pa×s | 222.25 | Calculated Property |
| η | 0.0033386 | Pa×s | 245.20 | Calculated Property |
| η | 0.0020101 | Pa×s | 268.16 | Calculated Property |
| η | 0.0013111 | Pa×s | 291.11 | Calculated Property |
| η | 0.0009102 | Pa×s | 314.06 | Calculated Property |
| η | 0.0006642 | Pa×s | 337.01 | Calculated Property |
| η | 0.0005045 | Pa×s | 359.97 | Calculated Property |
| η | 0.0003960 | Pa×s | 382.92 | Calculated Property |
| η | 0.0003195 | Pa×s | 405.87 | Calculated Property |
| η | 0.0002638 | Pa×s | 428.82 | Calculated Property |
Similar Compounds
Find more compounds similar to butyl-d3 butanoate.
Sources
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