![[1,1,1-2H3]-4-Benzyloxy-2-butanol](/cid/119-257-5/1-1-1-2H3-4-Benzyloxy-2-butanol.png "[1,1,1-2H3]-4-Benzyloxy-2-butanol")
- InChI
- InChI=1S/C11H16O2/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/i1D3
- InChI Key
- PPVYBGKNKMMISH-FIBGUPNXSA-N
- Formula
- C11H13D3O2
- SMILES
- CC(O)CCOCc1ccccc1
- Molecular Weight1
- 183.26
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 20.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.93 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.974 | Crippen Calculated Property | |
| McVol | 153.830 | ml/mol | McGowan Calculated Property |
| Inp | [1466.00; 1466.00] |
|
|
| Inp | 1466.00 | NIST | |
| Inp | 1466.00 | NIST | |
| Tboil | 534.50 | K | Relay (1.0) Calculated Property |
| Tfus | 287.85 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [209.17; 506.01] | 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 | -1.19070e+01 | |||
| Coefficient B | 9.46620e-01 | |||
| Coefficient C | -5.28400e-04 | |||
| Coefficient D | 9.97000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 209.17 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 261.27 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 307.85 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 349.24 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 385.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 417.67 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 445.35 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 469.09 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 489.20 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 506.01 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0100219; 0.0000968] | Pa×s | [308.20; 549.16] |
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 | -1.51777e+01 | |||
| Coefficient B | 3.25912e+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. | 308.20 | |||
| Temperature range, max. | 549.16 | |||
| η | 0.0100219 | Pa×s | 308.20 | Calculated Property |
| η | 0.0043041 | Pa×s | 334.97 | Calculated Property |
| η | 0.0020948 | Pa×s | 361.75 | Calculated Property |
| η | 0.0011259 | Pa×s | 388.52 | Calculated Property |
| η | 0.0006556 | Pa×s | 415.29 | Calculated Property |
| η | 0.0004076 | Pa×s | 442.07 | Calculated Property |
| η | 0.0002675 | Pa×s | 468.84 | Calculated Property |
| η | 0.0001838 | Pa×s | 495.62 | Calculated Property |
| η | 0.0001312 | Pa×s | 522.39 | Calculated Property |
| η | 0.0000968 | Pa×s | 549.16 | Calculated Property |
Similar Compounds
Find more compounds similar to [1,1,1-2H3]-4-Benzyloxy-2-butanol.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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