- InChI
- InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+/i1D3
- InChI Key
- NPFVOOAXDOBMCE-TYYDCBDZSA-N
- Formula
- C8H11D3O2
- SMILES
- CCC=CCCOC(C)=O
- Molecular Weight1
- 145.21
- 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 | 0.4155 | Relay (1.0) Calculated Property | |
| ΔfG° | -213.67 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -461.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.05 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.40 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.12 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.87 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.906 | Crippen Calculated Property | |
| McVol | 126.720 | ml/mol | McGowan Calculated Property |
| Pc | 2687.42 | kPa | Joback Calculated Property |
| I | [1301.00; 1301.00] |
|
|
| I | 1301.00 | NIST | |
| I | 1301.00 | NIST | |
| Tboil | 436.78 | K | Relay (1.0) Calculated Property |
| Tc | 617.05 | K | Relay (1.0) Calculated Property |
| Tfus | 192.96 | K | Relay (1.0) Calculated Property |
| Vc | 0.470 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [177.53; 409.58] | 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 | 6.84300e+00 | |||
| Coefficient B | 7.29040e-01 | |||
| Coefficient C | -4.00600e-04 | |||
| Coefficient D | 7.43000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 177.53 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 217.91 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 254.10 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 286.32 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 314.82 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 339.82 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 361.56 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 380.28 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 396.21 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 409.58 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0058194; 0.0002114] | Pa×s | [217.17; 437.50] |
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 | -1.17298e+01 | |||
| Coefficient B | 1.42968e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 217.17 | |||
| Temperature range, max. | 437.50 | |||
| η | 0.0058194 | Pa×s | 217.17 | Calculated Property |
| η | 0.0029870 | Pa×s | 241.65 | Calculated Property |
| η | 0.0017333 | Pa×s | 266.13 | Calculated Property |
| η | 0.0011024 | Pa×s | 290.61 | Calculated Property |
| η | 0.0007522 | Pa×s | 315.10 | Calculated Property |
| η | 0.0005423 | Pa×s | 339.58 | Calculated Property |
| η | 0.0004086 | Pa×s | 364.06 | Calculated Property |
| η | 0.0003190 | Pa×s | 388.54 | Calculated Property |
| η | 0.0002565 | Pa×s | 413.02 | Calculated Property |
| η | 0.0002114 | Pa×s | 437.50 | Calculated Property |
Similar Compounds
Find more compounds similar to 3E-hexenyl-d3 acetate.
Sources
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