- InChI
- InChI=1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
- InChI Key
- IWTBVKIGCDZRPL-UHFFFAOYSA-N
- Formula
- C6H14O
- SMILES
- CCC(C)CCO
- Molecular Weight1
- 102.18
- CAS
- 589-35-5
- Other Names
-
- 1-Pentanol, 3-methyl-, (.+/-.)-
- 2-Ethyl-4-butanol
- 3-Ethyl-1-butanol
- 3-Methylpentan-1-ol
- 3-Methylpentanol
- 3-methyl-1-pentanol
- 3-methylpentyl alcohol
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Ip : Polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (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 | 0.5854 | Relay (1.0) Calculated Property | |
| ΔfG° | -139.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -341.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.70 ± 0.30 | kJ/mol | NIST |
| IE | 9.89 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.16 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.415 | Crippen Calculated Property | |
| McVol | 101.270 | ml/mol | McGowan Calculated Property |
| Pc | 3484.76 | kPa | Joback Calculated Property |
| Inp | [807.00; 858.00] |
|
|
| Inp | 854.40 | NIST | |
| Inp | 855.20 | NIST | |
| Inp | Outlier 807.00 | NIST | |
| Inp | 818.00 | NIST | |
| Inp | 843.00 | NIST | |
| Inp | 826.00 | NIST | |
| Inp | 848.00 | NIST | |
| Inp | 833.00 | NIST | |
| Inp | 850.00 | NIST | |
| Inp | 854.50 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 825.00 | NIST | |
| Inp | 850.00 | NIST | |
| Inp | 833.00 | NIST | |
| Inp | 858.00 | NIST | |
| Inp | 829.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 829.00 | NIST | |
| Inp | 825.00 | NIST | |
| Inp | 852.00 | NIST | |
| Inp | 829.00 | NIST | |
| Inp | 829.00 | NIST | |
| Inp | 833.00 | NIST | |
| Inp | 825.00 | NIST | |
| Inp | 848.00 | NIST | |
| Ip | [1297.00; 1353.00] |
|
|
| Ip | 1344.00 | NIST | |
| Ip | 1344.00 | NIST | |
| Ip | 1334.00 | NIST | |
| Ip | 1334.00 | NIST | |
| Ip | 1331.00 | NIST | |
| Ip | 1334.00 | NIST | |
| Ip | 1328.00 | NIST | |
| Ip | 1323.00 | NIST | |
| Ip | 1325.00 | NIST | |
| Ip | 1313.00 | NIST | |
| Ip | 1313.00 | NIST | |
| Ip | 1314.00 | NIST | |
| Ip | 1313.00 | NIST | |
| Ip | 1341.00 | NIST | |
| Ip | 1322.00 | NIST | |
| Ip | 1332.00 | NIST | |
| Ip | 1318.00 | NIST | |
| Ip | 1309.00 | NIST | |
| Ip | 1325.00 | NIST | |
| Ip | 1314.00 | NIST | |
| Ip | 1338.00 | NIST | |
| Ip | Outlier 1297.00 | NIST | |
| Ip | 1327.00 | NIST | |
| Ip | 1341.00 | NIST | |
| Ip | 1320.00 | NIST | |
| Ip | 1343.00 | NIST | |
| Ip | 1353.00 | NIST | |
| Ip | 1330.00 | NIST | |
| Ip | 1323.00 | NIST | |
| Ip | 1343.00 | NIST | |
| Ip | 1329.00 | NIST | |
| Ip | 1323.00 | NIST | |
| Ip | 1345.00 | NIST | |
| Ip | 1320.00 | NIST | |
| Ip | 1343.00 | NIST | |
| Ip | 1344.00 | NIST | |
| Tboil | [404.50; 428.15] | K |
|
| Tboil | 426.20 | K | NIST |
| Tboil | 424.70 | K | NIST |
| Tboil | 424.50 ± 0.50 | K | NIST |
| Tboil | 425.65 ± 2.00 | K | NIST |
| Tboil | 426.15 ± 1.00 | K | NIST |
| Tboil | 425.15 ± 2.00 | K | NIST |
| Tboil | 424.75 ± 2.00 | K | NIST |
| Tboil | 425.55 ± 1.00 | K | NIST |
| Tboil | 428.15 ± 2.00 | K | NIST |
| Tboil | 425.59 ± 0.20 | K | NIST |
| Tboil | 425.65 ± 3.00 | K | NIST |
| Tboil | 424.65 ± 2.00 | K | NIST |
| Tboil | Outlier 404.50 ± 0.50 | K | NIST |
| Tboil | 427.05 ± 0.50 | K | NIST |
| Tboil | 426.15 ± 2.00 | K | NIST |
| Tboil | 425.65 ± 3.00 | K | NIST |
| Tc | 607.70 | K | Relay (1.0) Calculated Property |
| Tfus | 177.22 | K | Relay (1.0) Calculated Property |
| Vc | 0.350 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [47.20; 59.70] | kJ/mol | [360.50; 377.50] |
|
| ΔvapH | 47.20 | kJ/mol | 360.50 | NIST |
| ΔvapH | 59.70 | kJ/mol | 362.50 | NIST |
| ΔvapH | 54.80 | kJ/mol | 377.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 325.20 | K | 1.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [144.95; 348.08] | 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 | 1.04300e+00 | |||
| Coefficient B | 6.13740e-01 | |||
| Coefficient C | -3.36200e-04 | |||
| Coefficient D | 6.95000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 144.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 179.17 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 209.96 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 237.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 262.15 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 283.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 303.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 320.25 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 335.11 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 348.08 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.2179366; 0.0002915] | Pa×s | [203.20; 415.27] |
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 | -1.44803e+01 | |||
| Coefficient B | 2.63281e+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. | 203.20 | |||
| Temperature range, max. | 415.27 | |||
| η | 0.2179366 | Pa×s | 203.20 | Calculated Property |
| η | 0.0567028 | Pa×s | 226.76 | Calculated Property |
| η | 0.0190091 | Pa×s | 250.33 | Calculated Property |
| η | 0.0076911 | Pa×s | 273.89 | Calculated Property |
| η | 0.0035915 | Pa×s | 297.46 | Calculated Property |
| η | 0.0018755 | Pa×s | 321.02 | Calculated Property |
| η | 0.0010704 | Pa×s | 344.58 | Calculated Property |
| η | 0.0006564 | Pa×s | 368.15 | Calculated Property |
| η | 0.0004269 | Pa×s | 391.71 | Calculated Property |
| η | 0.0002915 | Pa×s | 415.27 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [329.02; 449.93] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.45819e+01 | |||
| Coefficient B | -3.18931e+03 | |||
| Coefficient C | -1.05903e+02 | |||
| Temperature range, min. | 329.02 | |||
| Temperature range, max. | 449.93 | |||
| Pvap | 1.33 | kPa | 329.02 | Calculated Property |
| Pvap | 3.00 | kPa | 342.45 | Calculated Property |
| Pvap | 6.20 | kPa | 355.89 | Calculated Property |
| Pvap | 11.88 | kPa | 369.32 | Calculated Property |
| Pvap | 21.37 | kPa | 382.76 | Calculated Property |
| Pvap | 36.42 | kPa | 396.19 | Calculated Property |
| Pvap | 59.22 | kPa | 409.63 | Calculated Property |
| Pvap | 92.39 | kPa | 423.06 | Calculated Property |
| Pvap | 139.02 | kPa | 436.50 | Calculated Property |
| Pvap | 202.63 | kPa | 449.93 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Pentanol, 3-methyl-.
Mixtures
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Benchmarks for the fifth industrial fluid properties simulation challenge
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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