- InChI
- InChI=1S/C16H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3
- InChI Key
- CLWAXFZCVYJLLM-UHFFFAOYSA-N
- Formula
- C16H33Cl
- SMILES
- CCCCCCCCCCCCCCCCCl
- Molecular Weight1
- 260.89
- CAS
- 4860-03-1
- Other Names
-
- 1-Chlorohexadecane
- Cetyl chloride
- Hexadecyl chloride
- Palmityl chloride
- n-Hexadecyl chloride
- 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.
- I : Polar retention indices.
- 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 | 0.7685 | Relay (1.0) Calculated Property | |
| ΔfG° | 71.91 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -418.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [91.80; 97.90] | kJ/mol |
|
| ΔvapH° | 91.80 | kJ/mol | NIST |
| ΔvapH° | 97.90 | kJ/mol | NIST |
| ΔvapH° | 96.40 ± 0.90 | kJ/mol | NIST |
| ΔvapH° | 91.80 ± 1.10 | kJ/mol | NIST |
| ΔvapH° | 91.80 ± 1.10 | kJ/mol | NIST |
| IE | 10.21 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.56 | Relay (1.0) Calculated Property | |
| logPoct/wat | 6.707 | Crippen Calculated Property | |
| McVol | 248.540 | ml/mol | McGowan Calculated Property |
| Pc | 1283.75 | kPa | Joback Calculated Property |
| Inp | [277.60; 1873.00] |
|
|
| Inp | 277.60 | NIST | |
| Inp | 1873.00 | NIST | |
| Inp | 1861.00 | NIST | |
| Inp | 1871.00 | NIST | |
| Inp | 277.60 | NIST | |
| Inp | 1871.00 | NIST | |
| Inp | 1873.00 | NIST | |
| Inp | 1861.00 | NIST | |
| I | [2078.00; 2104.00] |
|
|
| I | 2104.00 | NIST | |
| I | 2099.00 | NIST | |
| I | 2078.00 | NIST | |
| I | 2094.00 | NIST | |
| I | 2104.00 | NIST | |
| I | 2094.00 | NIST | |
| I | 2078.00 | NIST | |
| Tboil | [468.15; 595.20] | K |
|
| Tboil | 468.15 | K | KDB |
| Tboil | 595.20 | K | NIST |
| Tc | 750.46 | K | Relay (1.0) Calculated Property |
| Tfus | 290.48 | K | KDB |
| Vc | 0.997 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 73.30 | kJ/mol | 519.50 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 422.20 | K | 0.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [358.31; 853.06] | 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 | 1.23500e+00 | |||
| Coefficient B | 1.53062e+00 | |||
| Coefficient C | -8.67000e-04 | |||
| Coefficient D | 1.88200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 358.31 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 442.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 518.10 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 585.52 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 645.43 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 698.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 745.08 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 786.01 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 821.80 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 853.06 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0049373; 0.0002134] | Pa×s | [290.48; 536.85] |
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 | -1.21559e+01 | |||
| Coefficient B | 1.98832e+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. | 290.48 | |||
| Temperature range, max. | 536.85 | |||
| η | 0.0049373 | Pa×s | 290.48 | Calculated Property |
| η | 0.0027382 | Pa×s | 317.85 | Calculated Property |
| η | 0.0016674 | Pa×s | 345.23 | Calculated Property |
| η | 0.0010921 | Pa×s | 372.60 | Calculated Property |
| η | 0.0007580 | Pa×s | 399.98 | Calculated Property |
| η | 0.0005513 | Pa×s | 427.35 | Calculated Property |
| η | 0.0004166 | Pa×s | 454.73 | Calculated Property |
| η | 0.0003250 | Pa×s | 482.10 | Calculated Property |
| η | 0.0002604 | Pa×s | 509.48 | Calculated Property |
| η | 0.0002134 | Pa×s | 536.85 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.67] | kPa | [460.80; 626.77] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.59946e+01 | |||
| Coefficient B | -5.54330e+03 | |||
| Coefficient C | -1.07880e+02 | |||
| Temperature range, min. | 460.80 | |||
| Temperature range, max. | 626.77 | |||
| Pvap | 1.33 | kPa | 460.80 | Calculated Property |
| Pvap | 2.91 | kPa | 479.24 | Calculated Property |
| Pvap | 5.89 | kPa | 497.68 | Calculated Property |
| Pvap | 11.20 | kPa | 516.12 | Calculated Property |
| Pvap | 20.15 | kPa | 534.56 | Calculated Property |
| Pvap | 34.51 | kPa | 553.01 | Calculated Property |
| Pvap | 56.64 | kPa | 571.45 | Calculated Property |
| Pvap | 89.49 | kPa | 589.89 | Calculated Property |
| Pvap | 136.72 | kPa | 608.33 | Calculated Property |
| Pvap | 202.67 | kPa | 626.77 | Calculated Property |
| Pvap | [0.70; 104.19] | kPa | [438.15; 600.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.64572e+02 | |||
| Coefficient B | -1.67676e+04 | |||
| Coefficient C | -2.10675e+01 | |||
| Coefficient D | 7.73533e-06 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 438.15 | |||
| Temperature range, max. | 600.15 | |||
| Pvap | 0.70 | kPa | 438.15 | Calculated Property |
| Pvap | 1.54 | kPa | 456.15 | Calculated Property |
| Pvap | 3.12 | kPa | 474.15 | Calculated Property |
| Pvap | 5.94 | kPa | 492.15 | Calculated Property |
| Pvap | 10.67 | kPa | 510.15 | Calculated Property |
| Pvap | 18.20 | kPa | 528.15 | Calculated Property |
| Pvap | 29.70 | kPa | 546.15 | Calculated Property |
| Pvap | 46.63 | kPa | 564.15 | Calculated Property |
| Pvap | 70.75 | kPa | 582.15 | Calculated Property |
| Pvap | 104.19 | kPa | 600.15 | Calculated Property |
| Pvap | [0.68; 101.11] | kPa | [438.80; 599.90] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.41056e+01 | |||
| Coefficient B | -4.43240e+03 | |||
| Coefficient C | -1.32809e+02 | |||
| Reference | Kemme and Kreps, 1969 | |||
| Temperature range, min. | 438.80 | |||
| Temperature range, max. | 599.90 | |||
| Pvap | 0.68 | kPa | 438.80 | Calculated Property |
| Pvap | 1.52 | kPa | 456.70 | Calculated Property |
| Pvap | 3.12 | kPa | 474.60 | Calculated Property |
| Pvap | 5.95 | kPa | 492.50 | Calculated Property |
| Pvap | 10.67 | kPa | 510.40 | Calculated Property |
| Pvap | 18.14 | kPa | 528.30 | Calculated Property |
| Pvap | 29.48 | kPa | 546.20 | Calculated Property |
| Pvap | 46.00 | kPa | 564.10 | Calculated Property |
| Pvap | 69.28 | kPa | 582.00 | Calculated Property |
| Pvap | 101.11 | kPa | 599.90 | Calculated Property |
Similar Compounds
Find more compounds similar to Hexadecane, 1-chloro-.
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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