- InChI
- InChI=1S/C18H38/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18(3)5-2/h18H,4-17H2,1-3H3
- InChI Key
- HPDKJRSKBCPMIY-UHFFFAOYSA-N
- Formula
- C18H38
- SMILES
- CCCCCCCCCCCCCCC(C)CC
- Molecular Weight1
- 254.49
- CAS
- 6418-44-6
- Other Names
-
- 3-Methylheptadecane
- Hexadecane, 2-ethyl
- 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.
- 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 | 0.7501 | Relay (1.0) Calculated Property | |
| ΔfG° | 98.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -428.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.85 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 88.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.72 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.03 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.124 | Crippen Calculated Property | |
| McVol | 264.480 | ml/mol | McGowan Calculated Property |
| Pc | 1158.50 | kPa | Joback Calculated Property |
| Inp | [1765.00; 1775.00] |
|
|
| Inp | 1772.00 | NIST | |
| Inp | 1768.40 | NIST | |
| Inp | 1771.20 | NIST | |
| Inp | 1771.00 | NIST | |
| Inp | 1774.00 | NIST | |
| Inp | 1775.00 | NIST | |
| Inp | 1772.00 | NIST | |
| Inp | 1773.20 | NIST | |
| Inp | 1774.00 | NIST | |
| Inp | 1770.00 | NIST | |
| Inp | Outlier 1765.00 | NIST | |
| Inp | 1774.00 | NIST | |
| Inp | 1767.00 | NIST | |
| Inp | 1772.00 | NIST | |
| Inp | 1773.20 | NIST | |
| Ip | [1754.00; 1769.20] |
|
|
| Ip | 1769.20 | NIST | |
| Ip | 1754.00 | NIST | |
| Ip | 1754.00 | NIST | |
| Tboil | 562.99 | K | Relay (1.0) Calculated Property |
| Tc | 729.94 | K | Relay (1.0) Calculated Property |
| Tfus | [267.00; 267.15] | K |
|
| Tfus | 267.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 267.00 ± 2.00 | K | NIST |
| Vc | 1.043 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 65.60 | kJ/mol | 512.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [387.02; 948.50] | 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 | -1.51560e+01 | |||
| Coefficient B | 1.71976e+00 | |||
| Coefficient C | -9.58600e-04 | |||
| Coefficient D | 2.02500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 387.02 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 482.25 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 567.77 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 644.23 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 712.27 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 772.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 825.63 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 872.24 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 912.98 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 948.50 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0084920; 0.0001773] | Pa×s | [267.07; 540.39] |
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 | -1.24187e+01 | |||
| Coefficient B | 2.04314e+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. | 267.07 | |||
| Temperature range, max. | 540.39 | |||
| η | 0.0084920 | Pa×s | 267.07 | Calculated Property |
| η | 0.0038887 | Pa×s | 297.44 | Calculated Property |
| η | 0.0020580 | Pa×s | 327.81 | Calculated Property |
| η | 0.0012132 | Pa×s | 358.18 | Calculated Property |
| η | 0.0007768 | Pa×s | 388.55 | Calculated Property |
| η | 0.0005306 | Pa×s | 418.92 | Calculated Property |
| η | 0.0003816 | Pa×s | 449.29 | Calculated Property |
| η | 0.0002861 | Pa×s | 479.66 | Calculated Property |
| η | 0.0002220 | Pa×s | 510.02 | Calculated Property |
| η | 0.0001773 | Pa×s | 540.39 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [444.66; 621.52] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.42537e+01 | |||
| Coefficient B | -4.39662e+03 | |||
| Coefficient C | -1.29850e+02 | |||
| Temperature range, min. | 444.66 | |||
| Temperature range, max. | 621.52 | |||
| Pvap | 1.33 | kPa | 444.66 | Calculated Property |
| Pvap | 3.03 | kPa | 464.31 | Calculated Property |
| Pvap | 6.28 | kPa | 483.96 | Calculated Property |
| Pvap | 12.07 | kPa | 503.61 | Calculated Property |
| Pvap | 21.72 | kPa | 523.26 | Calculated Property |
| Pvap | 36.96 | kPa | 542.92 | Calculated Property |
| Pvap | 59.93 | kPa | 562.57 | Calculated Property |
| Pvap | 93.18 | kPa | 582.22 | Calculated Property |
| Pvap | 139.66 | kPa | 601.87 | Calculated Property |
| Pvap | 202.65 | kPa | 621.52 | Calculated Property |
Similar Compounds
Find more compounds similar to Heptadecane, 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
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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