- InChI
- InChI=1S/C8H18O/c1-7(2)5-8(3,4)6-9/h7,9H,5-6H2,1-4H3
- InChI Key
- CWPPDTVYIJETDF-UHFFFAOYSA-N
- Formula
- C8H18O
- SMILES
- CC(C)CC(C)(C)CO
- Molecular Weight1
- 130.23
- CAS
- 1331-40-4
- Other Names
-
- (dl) 2,4,4-trimethyl-1-pentanol
- 1-Pentanol, 2,2,4-trimethyl-
- 2,2,4-Trimethyl-1-pentanol
- 2,2,4-Trimethylpentanol
- 2,2,4-trimethylpentan-1-ol
- 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).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5921 | Relay (1.0) Calculated Property | |
| ΔfG° | -119.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -386.47 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.57 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.23 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.051 | Crippen Calculated Property | |
| McVol | 129.450 | ml/mol | McGowan Calculated Property |
| Pc | 2868.87 | kPa | Joback Calculated Property |
| Ip | [1326.00; 1326.00] |
|
|
| Ip | 1326.00 | NIST | |
| Ip | 1326.00 | NIST | |
| Ip | 1326.00 | NIST | |
| Tboil | [438.15; 439.40] | K |
|
| Tboil | 438.15 ± 3.00 | K | NIST |
| Tboil | 439.15 ± 3.00 | K | NIST |
| Tboil | 439.40 ± 3.00 | K | NIST |
| Tc | 631.02 | K | Relay (1.0) Calculated Property |
| Tfus | 203.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.455 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | [54.20; 60.60] | kJ/mol | [328.00; 399.00] |
|
| ΔvapH | 60.60 ± 0.10 | kJ/mol | 328.00 | NIST |
| ΔvapH | 58.60 ± 0.10 | kJ/mol | 343.00 | NIST |
| ΔvapH | 56.50 ± 0.10 | kJ/mol | 358.00 | NIST |
| ΔvapH | 54.70 | kJ/mol | 387.00 | NIST |
| ΔvapH | 54.20 | kJ/mol | 399.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [185.92; 452.73] | 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 | -2.52480e+01 | |||
| Coefficient B | 9.29580e-01 | |||
| Coefficient C | -6.16800e-04 | |||
| Coefficient D | 1.65200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 185.92 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 233.73 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 275.79 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 312.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 344.70 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 372.60 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 396.84 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 417.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 436.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 452.73 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.9060071; 0.0002309] | Pa×s | [203.15; 450.51] |
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 | -1.51697e+01 | |||
| Coefficient B | 3.06167e+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. | 203.15 | |||
| Temperature range, max. | 450.51 | |||
| η | 0.9060071 | Pa×s | 203.15 | Calculated Property |
| η | 0.1503615 | Pa×s | 230.63 | Calculated Property |
| η | 0.0365805 | Pa×s | 258.12 | Calculated Property |
| η | 0.0116820 | Pa×s | 285.60 | Calculated Property |
| η | 0.0045585 | Pa×s | 313.09 | Calculated Property |
| η | 0.0020706 | Pa×s | 340.57 | Calculated Property |
| η | 0.0010581 | Pa×s | 368.06 | Calculated Property |
| η | 0.0005936 | Pa×s | 395.54 | Calculated Property |
| η | 0.0003590 | Pa×s | 423.03 | Calculated Property |
| η | 0.0002309 | Pa×s | 450.51 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [336.48; 462.04] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.60428e+01 | |||
| Coefficient B | -4.22553e+03 | |||
| Coefficient C | -6.82830e+01 | |||
| Temperature range, min. | 336.48 | |||
| Temperature range, max. | 462.04 | |||
| Pvap | 1.33 | kPa | 336.48 | Calculated Property |
| Pvap | 2.91 | kPa | 350.43 | Calculated Property |
| Pvap | 5.88 | kPa | 364.38 | Calculated Property |
| Pvap | 11.18 | kPa | 378.33 | Calculated Property |
| Pvap | 20.11 | kPa | 392.28 | Calculated Property |
| Pvap | 34.45 | kPa | 406.24 | Calculated Property |
| Pvap | 56.55 | kPa | 420.19 | Calculated Property |
| Pvap | 89.39 | kPa | 434.14 | Calculated Property |
| Pvap | 136.63 | kPa | 448.09 | Calculated Property |
| Pvap | 202.65 | kPa | 462.04 | Calculated Property |
Similar Compounds
Find more compounds similar to C8H18O.
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
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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