- InChI
- InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3
- InChI Key
- PCWGTDULNUVNBN-UHFFFAOYSA-N
- Formula
- C6H14O
- SMILES
- CC(C)CCCO
- Molecular Weight1
- 102.17
- CAS
- 626-89-1
- Other Names
-
- 2-Methyl-5-pentanol
- 4-Methyl-1-pentanol
- 4-Methylpentan-1-ol
- 4-Methylpentanol
- Isohexanol
- Isohexyl alcohol
- Pentanol, 4-methyl-
- 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).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6047 | Relay (1.0) Calculated Property | |
| ΔfG° | -139.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -335.60 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.47 | kJ/mol | NIST |
| IE | 10.01 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.14; -1.14] |
|
|
| log10WS | -1.14 | Aq. Solubility Prediction | |
| log10WS | -1.14 | Estimated Solubility | |
| logPoct/wat | 1.415 | Crippen Calculated Property | |
| McVol | 101.270 | ml/mol | McGowan Calculated Property |
| Pc | 3484.76 | kPa | Joback Calculated Property |
| Inp | [821.00; 875.00] |
|
|
| Inp | 851.00 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 852.60 | NIST | |
| Inp | 827.00 | NIST | |
| Inp | 823.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | Outlier 875.00 | NIST | |
| Inp | 839.00 | NIST | |
| Inp | 840.00 | NIST | |
| Inp | 866.00 | NIST | |
| Inp | 868.00 | NIST | |
| Inp | 827.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 838.00 | NIST | |
| Inp | 838.00 | NIST | |
| Inp | 860.00 | NIST | |
| Inp | 839.00 | NIST | |
| Inp | 846.20 | NIST | |
| Inp | 838.00 | NIST | |
| Inp | 847.00 | NIST | |
| Inp | 851.00 | NIST | |
| Inp | 866.00 | NIST | |
| Inp | 838.00 | NIST | |
| Inp | 837.00 | NIST | |
| Inp | 827.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 827.00 | NIST | |
| Inp | 845.00 | NIST | |
| Inp | 827.00 | NIST | |
| Inp | 838.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 833.00 | NIST | |
| Inp | 821.00 | NIST | |
| Inp | 827.00 | NIST | |
| Inp | Outlier 875.00 | NIST | |
| Inp | 836.00 | NIST | |
| Inp | 846.20 | NIST | |
| Inp | 866.00 | NIST | |
| Ip | [1282.00; 1347.00] |
|
|
| Ip | 1338.00 | NIST | |
| Ip | 1338.00 | NIST | |
| Ip | 1300.00 | NIST | |
| Ip | 1318.00 | NIST | |
| Ip | 1320.00 | NIST | |
| Ip | 1299.00 | NIST | |
| Ip | 1312.00 | NIST | |
| Ip | 1299.00 | NIST | |
| Ip | 1311.00 | NIST | |
| Ip | 1301.00 | NIST | |
| Ip | 1301.00 | NIST | |
| Ip | 1302.00 | NIST | |
| Ip | 1301.00 | NIST | |
| Ip | 1328.00 | NIST | |
| Ip | Outlier 1347.00 | NIST | |
| Ip | 1310.00 | NIST | |
| Ip | 1309.00 | NIST | |
| Ip | 1319.00 | NIST | |
| Ip | 1314.00 | NIST | |
| Ip | 1317.00 | NIST | |
| Ip | 1316.00 | NIST | |
| Ip | 1324.00 | NIST | |
| Ip | 1298.00 | NIST | |
| Ip | Outlier 1282.00 | NIST | |
| Ip | 1328.00 | NIST | |
| Ip | 1325.00 | NIST | |
| Ip | 1322.00 | NIST | |
| Ip | 1329.00 | NIST | |
| Ip | 1318.00 | NIST | |
| Ip | 1312.00 | NIST | |
| Ip | 1330.00 | NIST | |
| Ip | 1317.00 | NIST | |
| Ip | 1316.00 | NIST | |
| Ip | 1299.00 | NIST | |
| Ip | 1316.00 | NIST | |
| Ip | 1301.00 | NIST | |
| Ip | 1298.00 | NIST | |
| Ip | Outlier 1284.00 | NIST | |
| Ip | 1297.00 | NIST | |
| Ip | 1333.00 | NIST | |
| Ip | 1301.00 | NIST | |
| Ip | Outlier 1347.00 | NIST | |
| Ip | 1318.00 | NIST | |
| Ip | 1325.00 | NIST | |
| Ip | 1330.00 | NIST | |
| Ip | 1338.00 | NIST | |
| Tboil | [420.65; 435.70] | K |
|
| Tboil | Outlier 435.70 | K | NIST |
| Tboil | 424.80 | K | NIST |
| Tboil | 425.00 | K | NIST |
| Tboil | 425.35 ± 0.50 | K | NIST |
| Tboil | 424.75 ± 1.00 | K | NIST |
| Tboil | 424.15 ± 2.00 | K | NIST |
| Tboil | 424.78 ± 0.20 | K | NIST |
| Tboil | 425.15 ± 2.00 | K | NIST |
| Tboil | 420.65 ± 3.00 | K | NIST |
| Tboil | 420.65 ± 2.00 | K | NIST |
| Tboil | 421.65 ± 3.00 | K | NIST |
| Tboil | 421.15 ± 2.00 | K | NIST |
| Tboil | 425.45 ± 0.50 | K | NIST |
| Tboil | 426.15 ± 2.00 | K | NIST |
| Tboil | 420.65 ± 3.00 | K | NIST |
| Tboil | 421.00 ± 4.00 | K | NIST |
| Tc | [603.50; 603.50] | K |
|
| Tc | 603.50 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value |
| Tc | 603.50 ± 0.70 | K | NIST |
| Tc | 603.50 | K | NIST |
| Tc | 603.50 | K | NIST |
| Tfus | 195.59 | K | Relay (1.0) Calculated Property |
| Vc | 0.358 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [44.46; 63.90] | kJ/mol | [360.50; 425.00] |
|
| ΔvapH | 46.50 | kJ/mol | 360.50 | NIST |
| ΔvapH | 63.90 | kJ/mol | 362.50 | NIST |
| ΔvapH | 53.00 | kJ/mol | 392.00 | NIST |
| ΔvapH | 51.10 | kJ/mol | 399.00 | NIST |
| ΔvapH | 44.46 | kJ/mol | 425.00 | 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; 0.0002618] | Pa×s | [203.20; 422.45] |
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. | 422.45 | |||
| η | 0.2179366 | Pa×s | 203.20 | Calculated Property |
| η | 0.0544425 | Pa×s | 227.56 | Calculated Property |
| η | 0.0177848 | Pa×s | 251.92 | Calculated Property |
| η | 0.0070770 | Pa×s | 276.28 | Calculated Property |
| η | 0.0032697 | Pa×s | 300.64 | Calculated Property |
| η | 0.0016960 | Pa×s | 325.01 | Calculated Property |
| η | 0.0009641 | Pa×s | 349.37 | Calculated Property |
| η | 0.0005899 | Pa×s | 373.73 | Calculated Property |
| η | 0.0003833 | Pa×s | 398.09 | Calculated Property |
| η | 0.0002618 | Pa×s | 422.45 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [330.33; 445.83] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.46295e+01 | |||
| Coefficient B | -3.07245e+03 | |||
| Coefficient C | -1.16098e+02 | |||
| Temperature range, min. | 330.33 | |||
| Temperature range, max. | 445.83 | |||
| Pvap | 1.33 | kPa | 330.33 | Calculated Property |
| Pvap | 3.00 | kPa | 343.16 | Calculated Property |
| Pvap | 6.19 | kPa | 356.00 | Calculated Property |
| Pvap | 11.85 | kPa | 368.83 | Calculated Property |
| Pvap | 21.33 | kPa | 381.66 | Calculated Property |
| Pvap | 36.36 | kPa | 394.50 | Calculated Property |
| Pvap | 59.13 | kPa | 407.33 | Calculated Property |
| Pvap | 92.29 | kPa | 420.16 | Calculated Property |
| Pvap | 138.95 | kPa | 433.00 | Calculated Property |
| Pvap | 202.65 | kPa | 445.83 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Pentanol, 4-methyl-.
Sources
- IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 ChEDL chemicals 1.5.2, from Gude, M.; Teja, A. S. Vapor-Liquid Critical Properties of Elements and Compounds. 4. Aliphatic Alkanols. J. Chem. Eng. Data 1995, 40, 1025-1036.
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Outlier This icon means
that the value is more than 2 standard deviations away from the
property mean.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.