- InChI
- InChI=1S/C7H16O/c1-4-5-7(2,3)6-8/h8H,4-6H2,1-3H3
- InChI Key
- QTOMCRXZFDHJOL-UHFFFAOYSA-N
- Formula
- C7H16O
- SMILES
- CCCC(C)(C)CO
- Molecular Weight1
- 116.20
- CAS
- 2370-12-9
- Other Names
-
- 2,2-Dimethyl-1-pentanol
- 2,2-Dimethylpentanol
- 2,2-dimethylpentan-1-ol
- Neoheptanol
- 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).
- 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.
- I : 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 | 0.5865 | Relay (1.0) Calculated Property | |
| ΔfG° | -125.92 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -358.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.66 | eV | Relay (1.0) Calculated Property |
| log10WS | [-1.52; -0.82] |
|
|
| log10WS | -0.82 | Aq. Solubility Prediction | |
| log10WS | -1.52 | Estimated Solubility | |
| logPoct/wat | 1.805 | Crippen Calculated Property | |
| McVol | 115.360 | ml/mol | McGowan Calculated Property |
| Pc | 3159.72 | kPa | Joback Calculated Property |
| Inp | [854.00; 874.00] |
|
|
| Inp | 854.00 | NIST | |
| Inp | 863.00 | NIST | |
| Inp | 874.00 | NIST | |
| Inp | 874.00 | NIST | |
| Inp | 868.00 | NIST | |
| Inp | 874.00 | NIST | |
| I | [1405.00; 1405.00] |
|
|
| I | 1405.00 | NIST | |
| I | 1405.00 | NIST | |
| I | 1405.00 | NIST | |
| Tboil | [425.90; 427.15] | K |
|
| Tboil | 427.15 ± 2.00 | K | NIST |
| Tboil | 425.90 ± 2.00 | K | NIST |
| Tc | 614.53 | K | Relay (1.0) Calculated Property |
| Tfus | 251.06 | K | Relay (1.0) Calculated Property |
| Vc | 0.407 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [250.39; 312.34] | J/mol×K | [448.51; 618.48] |
|
| Cp,gas | 250.39 | J/mol×K | 448.51 | Joback Calculated Property |
| Cp,gas | 262.01 | J/mol×K | 476.84 | Joback Calculated Property |
| Cp,gas | 273.08 | J/mol×K | 505.17 | Joback Calculated Property |
| Cp,gas | 283.62 | J/mol×K | 533.50 | Joback Calculated Property |
| Cp,gas | 293.67 | J/mol×K | 561.82 | Joback Calculated Property |
| Cp,gas | 303.23 | J/mol×K | 590.15 | Joback Calculated Property |
| Cp,gas | 312.34 | J/mol×K | 618.48 | Joback Calculated Property |
| η | [0.0002207; 0.0985996] | Pa×s | [231.89; 448.51] |
|
| η | 0.0985996 | Pa×s | 231.89 | Joback Calculated Property |
| η | 0.0179763 | Pa×s | 267.99 | Joback Calculated Property |
| η | 0.0049095 | Pa×s | 304.10 | Joback Calculated Property |
| η | 0.0017661 | Pa×s | 340.20 | Joback Calculated Property |
| η | 0.0007730 | Pa×s | 376.30 | Joback Calculated Property |
| η | 0.0003910 | Pa×s | 412.41 | Joback Calculated Property |
| η | 0.0002207 | Pa×s | 448.51 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [316.62; 452.43] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.70188e+01 | |||
| Coefficient B | -5.29501e+03 | |||
| Coefficient C | -1.50000e-01 | |||
| Temperature range, min. | 316.62 | |||
| Temperature range, max. | 452.43 | |||
| Pvap | 1.33 | kPa | 316.62 | Calculated Property |
| Pvap | 2.85 | kPa | 331.71 | Calculated Property |
| Pvap | 5.72 | kPa | 346.80 | Calculated Property |
| Pvap | 10.82 | kPa | 361.89 | Calculated Property |
| Pvap | 19.44 | kPa | 376.98 | Calculated Property |
| Pvap | 33.39 | kPa | 392.07 | Calculated Property |
| Pvap | 55.11 | kPa | 407.16 | Calculated Property |
| Pvap | 87.74 | kPa | 422.25 | Calculated Property |
| Pvap | 135.28 | kPa | 437.34 | Calculated Property |
| Pvap | 202.64 | kPa | 452.43 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Pentanol, 2,2-dimethyl-.
Sources
- 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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