- InChI
- InChI=1S/C6H13Cl/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3
- InChI Key
- BXSMMAVTEURRGG-UHFFFAOYSA-N
- Formula
- C6H13Cl
- SMILES
- CCCC(Cl)CC
- Molecular Weight1
- 120.62
- CAS
- 2346-81-8
- Other Names
-
- Hexane, 3-chloro-
- 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 | 0.3112 | Relay (1.0) Calculated Property | |
| ΔfG° | -14.73 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -196.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 11.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 40.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.23 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.804 | Crippen Calculated Property | |
| McVol | 107.640 | ml/mol | McGowan Calculated Property |
| Pc | 3009.03 | kPa | Joback Calculated Property |
| Inp | [795.00; 812.00] |
|
|
| Inp | 812.00 | NIST | |
| Inp | 812.00 | NIST | |
| Inp | 801.00 | NIST | |
| Inp | 795.00 | NIST | |
| I | [965.00; 982.00] |
|
|
| I | 967.00 | NIST | |
| I | 982.00 | NIST | |
| I | 965.00 | NIST | |
| I | 974.00 | NIST | |
| Tboil | 396.00 ± 5.00 | K | NIST |
| Tc | 578.50 | K | Relay (1.0) Calculated Property |
| Tfus | 171.13 | K | Relay (1.0) Calculated Property |
| Vc | 0.407 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [145.85; 337.68] | 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 | 8.64300e+00 | |||
| Coefficient B | 5.86540e-01 | |||
| Coefficient C | -3.26200e-04 | |||
| Coefficient D | 6.87000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 145.85 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 178.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.57 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 233.68 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 256.92 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 277.51 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 295.67 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 311.60 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 325.53 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 337.68 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0084225; 0.0002597] | Pa×s | [172.30; 385.21] |
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 | -1.10713e+01 | |||
| Coefficient B | 1.08454e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 172.30 | |||
| Temperature range, max. | 385.21 | |||
| η | 0.0084225 | Pa×s | 172.30 | Calculated Property |
| η | 0.0039393 | Pa×s | 195.96 | Calculated Property |
| η | 0.0021702 | Pa×s | 219.61 | Calculated Property |
| η | 0.0013426 | Pa×s | 243.27 | Calculated Property |
| η | 0.0009044 | Pa×s | 266.93 | Calculated Property |
| η | 0.0006497 | Pa×s | 290.59 | Calculated Property |
| η | 0.0004905 | Pa×s | 314.24 | Calculated Property |
| η | 0.0003852 | Pa×s | 337.90 | Calculated Property |
| η | 0.0003123 | Pa×s | 361.56 | Calculated Property |
| η | 0.0002597 | Pa×s | 385.21 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [297.92; 419.43] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.55088e+01 | |||
| Coefficient B | -3.75415e+03 | |||
| Coefficient C | -5.12800e+01 | |||
| Temperature range, min. | 297.92 | |||
| Temperature range, max. | 419.43 | |||
| Pvap | 1.33 | kPa | 297.92 | Calculated Property |
| Pvap | 2.94 | kPa | 311.42 | Calculated Property |
| Pvap | 5.99 | kPa | 324.92 | Calculated Property |
| Pvap | 11.41 | kPa | 338.42 | Calculated Property |
| Pvap | 20.53 | kPa | 351.92 | Calculated Property |
| Pvap | 35.11 | kPa | 365.43 | Calculated Property |
| Pvap | 57.45 | kPa | 378.93 | Calculated Property |
| Pvap | 90.40 | kPa | 392.43 | Calculated Property |
| Pvap | 137.44 | kPa | 405.93 | Calculated Property |
| Pvap | 202.64 | kPa | 419.43 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-Chlorohexane.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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