- InChI
- InChI=1S/C8H18O/c1-4-6-7(3)8(9)5-2/h7-9H,4-6H2,1-3H3
- InChI Key
- BKQICAFAUMRYLZ-UHFFFAOYSA-N
- Formula
- C8H18O
- SMILES
- CCCC(C)C(O)CC
- Molecular Weight1
- 130.23
- CAS
- 14979-39-6
- Other Names
-
- 4-Methyl-3-heptanol
- 4-Methyl-5-heptanol
- 4-methylheptan-3-ol
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase 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).
- 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 | 0.5813 | Relay (1.0) Calculated Property | |
| ΔfG° | -125.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -381.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.66 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.82 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.194 | Crippen Calculated Property | |
| McVol | 129.450 | ml/mol | McGowan Calculated Property |
| Pc | 2835.36 | kPa | Joback Calculated Property |
| Tboil | [428.15; 443.00] | K |
|
| Tboil | 443.00 | K | KDB |
| Tboil | 428.15 ± 5.00 | K | NIST |
| Tboil | 428.55 ± 0.70 | K | NIST |
| Tc | [623.50; 623.50] | K |
|
| Tc | 623.50 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 4 Compiled value |
| Tc | 623.50 | K | KDB |
| Tc | 623.50 ± 0.50 | K | NIST |
| Tc | 623.50 ± 0.50 | K | NIST |
| Tfus | [150.00; 150.15] | K |
|
| Tfus | 150.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 150.00 | K | KDB |
| Vc | 0.471 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | 309.20 | J/mol×K | 298.50 | NIST |
| ΔvapH | 43.90 | kJ/mol | 379.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 371.70 | K | 10.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [187.06; 451.80] | 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 | -2.45700e+00 | |||
| Coefficient B | 8.09660e-01 | |||
| Coefficient C | -4.48200e-04 | |||
| Coefficient D | 9.28000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 187.06 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 232.00 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 272.36 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 308.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 340.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 369.02 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 394.07 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 416.02 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 435.16 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 451.80 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [72.2730564; 0.0002694] | Pa×s | [150.07; 436.45] |
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 | -1.47697e+01 | |||
| Coefficient B | 2.85895e+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. | 150.07 | |||
| Temperature range, max. | 436.45 | |||
| η | 72.2730564 | Pa×s | 150.07 | Calculated Property |
| η | 2.5803941 | Pa×s | 181.89 | Calculated Property |
| η | 0.2485216 | Pa×s | 213.71 | Calculated Property |
| η | 0.0438994 | Pa×s | 245.53 | Calculated Property |
| η | 0.0115427 | Pa×s | 277.35 | Calculated Property |
| η | 0.0039955 | Pa×s | 309.17 | Calculated Property |
| η | 0.0016859 | Pa×s | 340.99 | Calculated Property |
| η | 0.0008242 | Pa×s | 372.81 | Calculated Property |
| η | 0.0004510 | Pa×s | 404.63 | Calculated Property |
| η | 0.0002694 | Pa×s | 436.45 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [318.61; 452.71] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.78515e+01 | |||
| Coefficient B | -5.87879e+03 | |||
| Coefficient C | 1.60980e+01 | |||
| Temperature range, min. | 318.61 | |||
| Temperature range, max. | 452.71 | |||
| Pvap | 1.33 | kPa | 318.61 | Calculated Property |
| Pvap | 2.82 | kPa | 333.51 | Calculated Property |
| Pvap | 5.60 | kPa | 348.41 | Calculated Property |
| Pvap | 10.56 | kPa | 363.31 | Calculated Property |
| Pvap | 18.96 | kPa | 378.21 | Calculated Property |
| Pvap | 32.63 | kPa | 393.11 | Calculated Property |
| Pvap | 54.05 | kPa | 408.01 | Calculated Property |
| Pvap | 86.52 | kPa | 422.91 | Calculated Property |
| Pvap | 134.28 | kPa | 437.81 | Calculated Property |
| Pvap | 202.67 | kPa | 452.71 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Heptanol, 4-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).
- 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
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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