- InChI
- InChI=1S/C6H13BrO/c1-4-6(7)5(2)8-3/h5-6H,4H2,1-3H3/t5-,6-/m0/s1
- InChI Key
- HZOOMUCVVMOMOV-WDSKDSINSA-N
- Formula
- C6H13BrO
- SMILES
- CCC(Br)C(C)OC
- Molecular Weight1
- 181.07
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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).
- Inp : Non-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 | 0.3839 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -270.62 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.72 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 47.33 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.34 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.195 | Crippen Calculated Property | |
| McVol | 118.770 | ml/mol | McGowan Calculated Property |
| Pc | 3356.75 | kPa | Joback Calculated Property |
| Inp | [916.00; 916.00] |
|
|
| Inp | 916.00 | NIST | |
| Inp | 916.00 | NIST | |
| Tboil | 429.57 | K | Relay (1.0) Calculated Property |
| Tc | 615.63 | K | Relay (1.0) Calculated Property |
| Tfus | 228.83 | K | Relay (1.0) Calculated Property |
| Vc | 0.420 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [161.53; 357.52] | 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 | 2.77610e+01 | |||
| Coefficient B | 5.60660e-01 | |||
| Coefficient C | -2.69400e-04 | |||
| Coefficient D | 3.85000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 161.53 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 194.10 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 223.69 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 250.41 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 274.40 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 295.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 314.65 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 331.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 345.40 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 357.52 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0072653; 0.0002576] | Pa×s | [209.41; 431.76] |
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 | -1.14091e+01 | |||
| Coefficient B | 1.35791e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 209.41 | |||
| Temperature range, max. | 431.76 | |||
| η | 0.0072653 | Pa×s | 209.41 | Calculated Property |
| η | 0.0036650 | Pa×s | 234.12 | Calculated Property |
| η | 0.0021068 | Pa×s | 258.82 | Calculated Property |
| η | 0.0013338 | Pa×s | 283.53 | Calculated Property |
| η | 0.0009086 | Pa×s | 308.23 | Calculated Property |
| η | 0.0006552 | Pa×s | 332.94 | Calculated Property |
| η | 0.0004943 | Pa×s | 357.64 | Calculated Property |
| η | 0.0003868 | Pa×s | 382.35 | Calculated Property |
| η | 0.0003118 | Pa×s | 407.06 | Calculated Property |
| η | 0.0002576 | Pa×s | 431.76 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentane, 3-bromo-2-methoxy, threo.
Sources
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