- InChI
- InChI=1S/C8H18O/c1-4-6-7-8(3,9)5-2/h9H,4-7H2,1-3H3
- InChI Key
- PQOSNJHBSNZITJ-UHFFFAOYSA-N
- Formula
- C8H18O
- SMILES
- CCCCC(C)(O)CC
- Molecular Weight1
- 130.23
- CAS
- 5582-82-1
- Other Names
-
- 2-Ethyl-2-hexanol
- 3-Methyl-3-heptanol
- 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.
- 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 | 0.6170 | Relay (1.0) Calculated Property | |
| ΔfG° | -117.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -399.20 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.15 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.65 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.60; -1.60] |
|
|
| log10WS | -1.60 | Aq. Solubility Prediction | |
| log10WS | -1.60 | Estimated Solubility | |
| logPoct/wat | 2.338 | Crippen Calculated Property | |
| McVol | 129.450 | ml/mol | McGowan Calculated Property |
| Pc | 2844.44 | kPa | Joback Calculated Property |
| Inp | [1010.00; 1019.00] |
|
|
| Inp | 1010.00 | NIST | |
| Inp | 1019.00 | NIST | |
| Tboil | [432.55; 443.00] | K |
|
| Tboil | 443.00 ± 4.00 | K | NIST |
| Tboil | 432.55 ± 0.70 | K | NIST |
| Tboil | 436.05 ± 0.50 | K | NIST |
| Tboil | 436.65 ± 3.00 | K | NIST |
| Tc | 618.52 | K | Relay (1.0) Calculated Property |
| Tfus | 190.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.481 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [54.10; 54.70] | kJ/mol | [385.50; 388.50] |
|
| ΔvapH | 54.70 | kJ/mol | 385.50 | NIST |
| ΔvapH | 54.10 | kJ/mol | 388.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [186.23; 452.19] | 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 | -2.35660e+01 | |||
| Coefficient B | 9.23660e-01 | |||
| Coefficient C | -6.13600e-04 | |||
| Coefficient D | 1.65700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 186.23 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 233.74 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 275.54 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 312.15 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 344.10 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 371.90 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 396.09 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 417.18 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 435.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 452.19 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [2.3791784; 0.0002506] | Pa×s | [190.15; 448.36] |
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 | -1.50357e+01 | |||
| Coefficient B | 3.02385e+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. | 190.15 | |||
| Temperature range, max. | 448.36 | |||
| η | 2.3791784 | Pa×s | 190.15 | Calculated Property |
| η | 0.2957983 | Pa×s | 218.84 | Calculated Property |
| η | 0.0596285 | Pa×s | 247.53 | Calculated Property |
| η | 0.0167649 | Pa×s | 276.22 | Calculated Property |
| η | 0.0059848 | Pa×s | 304.91 | Calculated Property |
| η | 0.0025506 | Pa×s | 333.60 | Calculated Property |
| η | 0.0012442 | Pa×s | 362.29 | Calculated Property |
| η | 0.0006744 | Pa×s | 390.98 | Calculated Property |
| η | 0.0003975 | Pa×s | 419.67 | Calculated Property |
| η | 0.0002506 | Pa×s | 448.36 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [336.94; 469.58] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41942e+01 | |||
| Coefficient B | -3.26126e+03 | |||
| Coefficient C | -1.02431e+02 | |||
| Temperature range, min. | 336.94 | |||
| Temperature range, max. | 469.58 | |||
| Pvap | 1.33 | kPa | 336.94 | Calculated Property |
| Pvap | 3.03 | kPa | 351.68 | Calculated Property |
| Pvap | 6.30 | kPa | 366.42 | Calculated Property |
| Pvap | 12.10 | kPa | 381.15 | Calculated Property |
| Pvap | 21.78 | kPa | 395.89 | Calculated Property |
| Pvap | 37.06 | kPa | 410.63 | Calculated Property |
| Pvap | 60.07 | kPa | 425.37 | Calculated Property |
| Pvap | 93.34 | kPa | 440.10 | Calculated Property |
| Pvap | 139.78 | kPa | 454.84 | Calculated Property |
| Pvap | 202.67 | kPa | 469.58 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Heptanol, 3-methyl-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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
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