- InChI
- InChI=1S/C16H33I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
- InChI Key
- KMWHQYDMBYABKL-UHFFFAOYSA-N
- Formula
- C16H33I
- SMILES
- CCCCCCCCCCCCCCCCI
- Molecular Weight1
- 352.34
- CAS
- 544-77-4
- Other Names
-
- 1-Iodohexadecane
- Cetyl iodide
- Hexadecyl iodide
- n-Hexadecyl iodide
- 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.
- γ : Surface Tension (N/m).
- 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 | 0.7576 | Relay (1.0) Calculated Property | |
| ΔfG° | 141.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -317.43 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.60 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.60 | kJ/mol | NIST |
| IE | 9.27 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.79 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.903 | Crippen Calculated Property | |
| McVol | 262.120 | ml/mol | McGowan Calculated Property |
| Pc | 1297.66 | kPa | Joback Calculated Property |
| Inp | [2038.00; 2064.00] |
|
|
| Inp | 2064.00 | NIST | |
| Inp | 2038.00 | NIST | |
| Inp | 2038.00 | NIST | |
| Inp | 2064.00 | NIST | |
| Ip | [2362.00; 2400.00] |
|
|
| Ip | 2362.00 | NIST | |
| Ip | 2400.00 | NIST | |
| Ip | 2400.00 | NIST | |
| Tboil | 598.73 | K | Relay (1.0) Calculated Property |
| Tc | 783.56 | K | Relay (1.0) Calculated Property |
| Tfus | [293.00; 295.15] | K |
|
| Tfus | 295.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 293.00 ± 3.00 | K | NIST |
| Vc | 1.027 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 73.00 | kJ/mol | 574.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 479.70 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [361.98; 853.95] | 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 | 3.50000e-02 | |||
| Coefficient B | 1.56282e+00 | |||
| Coefficient C | -9.28000e-04 | |||
| Coefficient D | 2.19100e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 361.98 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 446.48 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 521.90 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 588.95 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 648.30 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 700.65 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 746.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 787.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 822.66 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 853.96 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0076115; 0.0001903] | Pa×s | [294.07; 587.42] |
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 | -1.22654e+01 | |||
| Coefficient B | 2.17242e+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. | 294.07 | |||
| Temperature range, max. | 587.42 | |||
| η | 0.0076115 | Pa×s | 294.07 | Calculated Property |
| η | 0.0036422 | Pa×s | 326.67 | Calculated Property |
| η | 0.0019922 | Pa×s | 359.26 | Calculated Property |
| η | 0.0012048 | Pa×s | 391.86 | Calculated Property |
| η | 0.0007871 | Pa×s | 424.45 | Calculated Property |
| η | 0.0005464 | Pa×s | 457.04 | Calculated Property |
| η | 0.0003982 | Pa×s | 489.64 | Calculated Property |
| η | 0.0003019 | Pa×s | 522.23 | Calculated Property |
| η | 0.0002364 | Pa×s | 554.82 | Calculated Property |
| η | 0.0001903 | Pa×s | 587.42 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [479.12; 642.56] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.64627e+01 | |||
| Coefficient B | -5.86815e+03 | |||
| Coefficient C | -1.16332e+02 | |||
| Temperature range, min. | 479.12 | |||
| Temperature range, max. | 642.56 | |||
| Pvap | 1.33 | kPa | 479.12 | Calculated Property |
| Pvap | 2.88 | kPa | 497.28 | Calculated Property |
| Pvap | 5.81 | kPa | 515.44 | Calculated Property |
| Pvap | 11.02 | kPa | 533.60 | Calculated Property |
| Pvap | 19.81 | kPa | 551.76 | Calculated Property |
| Pvap | 33.97 | kPa | 569.92 | Calculated Property |
| Pvap | 55.90 | kPa | 588.08 | Calculated Property |
| Pvap | 88.65 | kPa | 606.24 | Calculated Property |
| Pvap | 136.02 | kPa | 624.40 | Calculated Property |
| Pvap | 202.63 | kPa | 642.56 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.03; 0.02] | N/m | [296.15; 480.15] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 5.85272e-02 | |||
| Coefficient B | -8.80000e-05 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 296.15 | |||
| Temperature range, max. | 480.15 | |||
| γ | 0.03 | N/m | 296.15 | Calculated Property |
| γ | 0.03 | N/m | 316.59 | Calculated Property |
| γ | 0.03 | N/m | 337.04 | Calculated Property |
| γ | 0.03 | N/m | 357.48 | Calculated Property |
| γ | 0.03 | N/m | 377.93 | Calculated Property |
| γ | 0.02 | N/m | 398.37 | Calculated Property |
| γ | 0.02 | N/m | 418.82 | Calculated Property |
| γ | 0.02 | N/m | 439.26 | Calculated Property |
| γ | 0.02 | N/m | 459.71 | Calculated Property |
| γ | 0.02 | N/m | 480.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexadecane, 1-iodo-.
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).
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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