- InChI
- InChI=1S/C6H15NO/c1-6(2)5-7-3-4-8/h6-8H,3-5H2,1-2H3
- InChI Key
- VJWZYGQIJWDACM-UHFFFAOYSA-N
- Formula
- C6H15NO
- SMILES
- CC(C)CNCCO
- Molecular Weight1
- 117.19
- CAS
- 17091-40-6
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical 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 |
|---|---|---|---|
| ω | 0.6346 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -296.32 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.48 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.224 | Crippen Calculated Property | |
| McVol | 111.250 | ml/mol | McGowan Calculated Property |
| Pc | 3538.87 | kPa | Joback Calculated Property |
| Tboil | 451.72 | K | Relay (1.0) Calculated Property |
| Tc | 611.56 | K | Relay (1.0) Calculated Property |
| Tfus | 256.90 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, 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 | [161.14; 384.97] | 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 | -1.67000e-01 | |||
| Coefficient B | 6.89940e-01 | |||
| Coefficient C | -3.84800e-04 | |||
| Coefficient D | 8.00000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 161.14 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 199.30 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 233.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 264.14 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 291.32 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 315.35 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 336.48 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 354.95 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 371.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 384.97 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [362.72; 524.44] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.43302e+01 | |||
| Coefficient B | -4.07673e+03 | |||
| Coefficient C | -7.24080e+01 | |||
| Temperature range, min. | 362.72 | |||
| Temperature range, max. | 524.44 | |||
| Pvap | 1.33 | kPa | 362.72 | Calculated Property |
| Pvap | 3.02 | kPa | 380.69 | Calculated Property |
| Pvap | 6.26 | kPa | 398.66 | Calculated Property |
| Pvap | 12.02 | kPa | 416.63 | Calculated Property |
| Pvap | 21.64 | kPa | 434.60 | Calculated Property |
| Pvap | 36.83 | kPa | 452.56 | Calculated Property |
| Pvap | 59.76 | kPa | 470.53 | Calculated Property |
| Pvap | 93.00 | kPa | 488.50 | Calculated Property |
| Pvap | 139.51 | kPa | 506.47 | Calculated Property |
| Pvap | 202.66 | kPa | 524.44 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-(isobutylamino)ethanol.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- The Yaws Handbook of Vapor Pressure
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