- InChI
- InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-/i1D2
- InChI Key
- UFLHIIWVXFIJGU-LISKURKRSA-N
- Formula
- C6H10D2O
- SMILES
- CCC=CCCO
- Molecular Weight1
- 102.17
- 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).
- 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 | 0.5581 | Relay (1.0) Calculated Property | |
| ΔfG° | -56.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -242.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.13 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.335 | Crippen Calculated Property | |
| McVol | 96.970 | ml/mol | McGowan Calculated Property |
| Pc | 3673.09 | kPa | Joback Calculated Property |
| I | [1386.00; 1386.00] |
|
|
| I | 1386.00 | NIST | |
| I | 1386.00 | NIST | |
| Tboil | 424.90 | K | Relay (1.0) Calculated Property |
| Tc | 618.86 | K | Relay (1.0) Calculated Property |
| Tfus | 185.86 | K | Relay (1.0) Calculated Property |
| Vc | 0.348 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [131.26; 316.96] | 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 | -1.14570e+01 | |||
| Coefficient B | 6.27820e-01 | |||
| Coefficient C | -4.16800e-04 | |||
| Coefficient D | 1.17400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 131.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 163.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 192.29 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 217.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 239.55 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 258.95 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 276.02 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 291.13 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 304.65 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 316.96 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0918576; 0.0002362] | Pa×s | [213.12; 421.43] |
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 | -1.44522e+01 | |||
| Coefficient B | 2.57123e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 213.12 | |||
| Temperature range, max. | 421.43 | |||
| η | 0.0918576 | Pa×s | 213.12 | Calculated Property |
| η | 0.0281724 | Pa×s | 236.27 | Calculated Property |
| η | 0.0106691 | Pa×s | 259.41 | Calculated Property |
| η | 0.0047371 | Pa×s | 282.56 | Calculated Property |
| η | 0.0023785 | Pa×s | 305.70 | Calculated Property |
| η | 0.0013158 | Pa×s | 328.85 | Calculated Property |
| η | 0.0007869 | Pa×s | 351.99 | Calculated Property |
| η | 0.0005014 | Pa×s | 375.14 | Calculated Property |
| η | 0.0003367 | Pa×s | 398.28 | Calculated Property |
| η | 0.0002362 | Pa×s | 421.43 | Calculated Property |
Similar Compounds
Find more compounds similar to 3Z-hexenol-d2.
Sources
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