- InChI
- InChI=1S/C7H16O2/c1-3-4-7(2,5-8)6-9/h8-9H,3-6H2,1-2H3
- InChI Key
- JVZZUPJFERSVRN-UHFFFAOYSA-N
- Formula
- C7H16O2
- SMILES
- CCCC(C)(CO)CO
- Molecular Weight1
- 132.20
- CAS
- 78-26-2
- Other Names
-
- 2-Methyl-2-n-propyl-1,3-propanediol
- 2-methyl-2-propyl-1,3-propanediol
- 2-methyl-2-propylpropane-1,3-diol
- 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).
- 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 | 0.7200 | Relay (1.0) Calculated Property | |
| ΔfG° | -262.74 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -473.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 14.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 81.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.40 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.777 | Crippen Calculated Property | |
| McVol | 121.230 | ml/mol | McGowan Calculated Property |
| Pc | 3513.74 | kPa | Joback Calculated Property |
| Tboil | 499.81 | K | Relay (1.0) Calculated Property |
| Tc | 688.18 | K | Relay (1.0) Calculated Property |
| Tfus | [328.90; 331.90] | K |
|
| Tfus | 331.90 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 328.90 ± 0.60 | K | NIST |
| Vc | 0.417 | m3/kmol | Relay (1.0) Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 503.20 | K | 100.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [177.52; 419.27] | 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 | -1.73660e+01 | |||
| Coefficient B | 8.62640e-01 | |||
| Coefficient C | -5.89600e-04 | |||
| Coefficient D | 1.63600e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 177.52 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.27 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 259.58 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 292.99 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 322.00 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 347.14 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 368.92 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 387.86 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 404.47 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 419.27 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0137462; 0.0001305] | Pa×s | [330.40; 493.82] |
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 | -1.83587e+01 | |||
| Coefficient B | 4.64928e+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. | 330.40 | |||
| Temperature range, max. | 493.82 | |||
| η | 0.0137462 | Pa×s | 330.40 | Calculated Property |
| η | 0.0066042 | Pa×s | 348.56 | Calculated Property |
| η | 0.0034118 | Pa×s | 366.72 | Calculated Property |
| η | 0.0018759 | Pa×s | 384.87 | Calculated Property |
| η | 0.0010886 | Pa×s | 403.03 | Calculated Property |
| η | 0.0006620 | Pa×s | 421.19 | Calculated Property |
| η | 0.0004195 | Pa×s | 439.35 | Calculated Property |
| η | 0.0002756 | Pa×s | 457.51 | Calculated Property |
| η | 0.0001870 | Pa×s | 475.66 | Calculated Property |
| η | 0.0001305 | Pa×s | 493.82 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [394.88; 531.98] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.67442e+01 | |||
| Coefficient B | -5.13431e+03 | |||
| Coefficient C | -8.28880e+01 | |||
| Temperature range, min. | 394.88 | |||
| Temperature range, max. | 531.98 | |||
| Pvap | 1.33 | kPa | 394.88 | Calculated Property |
| Pvap | 2.87 | kPa | 410.11 | Calculated Property |
| Pvap | 5.76 | kPa | 425.35 | Calculated Property |
| Pvap | 10.92 | kPa | 440.58 | Calculated Property |
| Pvap | 19.62 | kPa | 455.81 | Calculated Property |
| Pvap | 33.68 | kPa | 471.05 | Calculated Property |
| Pvap | 55.50 | kPa | 486.28 | Calculated Property |
| Pvap | 88.19 | kPa | 501.51 | Calculated Property |
| Pvap | 135.65 | kPa | 516.75 | Calculated Property |
| Pvap | 202.66 | kPa | 531.98 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Propanediol, 2-methyl-2-propyl-.
Mixtures
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
- Solubility of 2-methyl-2-propyl-1,3-propanediol and its derivatives in supercritical carbon dioxide: measurement and mathematical modeling
- Partial molar volumes of organic solutes in water. XXV. Branched aliphatic diols at temperatures (298 to 573) K and pressures up to 30 MPa
- Partial Molar Volumes and Partial Molar Isentropic Compressions of Selected Branched Diols at Infinite Dilution in Water at Temperatures T = (278 to 318) K and Atmospheric Pressure
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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