- InChI
- InChI=1S/C8H16/c1-7-4-3-5-8(2)6-7/h7-8H,3-6H2,1-2H3
- InChI Key
- SGVUHPSBDNVHKL-UHFFFAOYSA-N
- Formula
- C8H16
- SMILES
- CC1CCCC(C)C1
- Molecular Weight1
- 112.22
- CAS
- 591-21-9
- Other Names
-
- 1,3-Dimethylcyclohexane cis-trans
- 1,3-Dimethylcyclohexane,c&t
- UN 2263
- cis,trans-1,3-Dimethylcyclohexane
- cyclohexane, 1,3-dimethyl-
- hexahydro-m-xylene
- m-dimethylcyclohexane
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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.
- 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 | 0.2555 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -5221.60 | kJ/mol | NIST |
| ΔfG° | 33.22 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -164.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 9.38 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 37.62 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.39 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.58 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.833 | Crippen Calculated Property | |
| McVol | 112.720 | ml/mol | McGowan Calculated Property |
| Pc | 3038.96 | kPa | Joback Calculated Property |
| Inp | [775.00; 810.00] |
|
|
| Inp | 787.00 | NIST | |
| Inp | 782.00 | NIST | |
| Inp | 785.00 | NIST | |
| Inp | 806.00 | NIST | |
| Inp | 775.00 | NIST | |
| Inp | 780.00 | NIST | |
| Inp | 788.00 | NIST | |
| Inp | 802.00 | NIST | |
| Inp | 782.00 | NIST | |
| Inp | 792.00 | NIST | |
| Inp | 804.00 | NIST | |
| Inp | 810.00 | NIST | |
| Inp | 785.00 | NIST | |
| Ip | [814.00; 860.00] |
|
|
| Ip | 814.00 | NIST | |
| Ip | 860.00 | NIST | |
| Ip | 860.00 | NIST | |
| Tboil | [383.00; 443.00] | K |
|
| Tboil | 395.70 | K | NIST |
| Tboil | 394.90 ± 2.00 | K | NIST |
| Tboil | 393.90 ± 0.50 | K | NIST |
| Tboil | 394.65 ± 0.60 | K | NIST |
| Tboil | 395.00 ± 1.50 | K | NIST |
| Tboil | 394.85 ± 3.00 | K | NIST |
| Tboil | 394.70 ± 1.00 | K | NIST |
| Tboil | 394.70 ± 1.50 | K | NIST |
| Tboil | 389.65 ± 2.00 | K | NIST |
| Tboil | 392.00 ± 4.00 | K | NIST |
| Tboil | 393.00 ± 5.00 | K | NIST |
| Tboil | 392.70 ± 2.00 | K | NIST |
| Tboil | 391.00 ± 2.00 | K | NIST |
| Tboil | 392.00 ± 3.00 | K | NIST |
| Tboil | 394.00 ± 2.00 | K | NIST |
| Tboil | 395.00 ± 3.00 | K | NIST |
| Tboil | 393.00 ± 3.00 | K | NIST |
| Tboil | 393.00 ± 5.00 | K | NIST |
| Tboil | 383.00 ± 15.00 | K | NIST |
| Tboil | Outlier 443.00 ± 5.00 | K | NIST |
| Tboil | 390.00 ± 6.00 | K | NIST |
| Tboil | 391.00 ± 5.00 | K | NIST |
| Tboil | 391.20 ± 4.00 | K | NIST |
| Tboil | 395.00 ± 6.00 | K | NIST |
| Tboil | 392.00 ± 6.00 | K | NIST |
| Tboil | 391.00 ± 6.00 | K | NIST |
| Tboil | 390.00 ± 6.00 | K | NIST |
| Tc | 590.76 | K | Relay (1.0) Calculated Property |
| Tfus | 197.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.407 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [139.34; 423.79] | 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 | -6.40500e+01 | |||
| Coefficient B | 8.59440e-01 | |||
| Coefficient C | -4.37000e-04 | |||
| Coefficient D | 6.54000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 139.34 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 188.20 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 232.27 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 271.75 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 306.84 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 337.75 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 364.70 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 387.88 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 407.51 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 423.79 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0029085; 0.0002333] | Pa×s | [197.15; 418.58] |
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 | -1.06096e+01 | |||
| Coefficient B | 9.40300e+02 | |||
| 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. | 197.15 | |||
| Temperature range, max. | 418.58 | |||
| η | 0.0029085 | Pa×s | 197.15 | Calculated Property |
| η | 0.0017134 | Pa×s | 221.75 | Calculated Property |
| η | 0.0011219 | Pa×s | 246.36 | Calculated Property |
| η | 0.0007933 | Pa×s | 270.96 | Calculated Property |
| η | 0.0005943 | Pa×s | 295.56 | Calculated Property |
| η | 0.0004654 | Pa×s | 320.17 | Calculated Property |
| η | 0.0003774 | Pa×s | 344.77 | Calculated Property |
| η | 0.0003147 | Pa×s | 369.37 | Calculated Property |
| η | 0.0002684 | Pa×s | 393.97 | Calculated Property |
| η | 0.0002333 | Pa×s | 418.58 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.63] | kPa | [286.98; 419.47] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.42809e+01 | |||
| Coefficient B | -3.31009e+03 | |||
| Coefficient C | -5.04320e+01 | |||
| Temperature range, min. | 286.98 | |||
| Temperature range, max. | 419.47 | |||
| Pvap | 1.33 | kPa | 286.98 | Calculated Property |
| Pvap | 3.03 | kPa | 301.70 | Calculated Property |
| Pvap | 6.27 | kPa | 316.42 | Calculated Property |
| Pvap | 12.05 | kPa | 331.14 | Calculated Property |
| Pvap | 21.69 | kPa | 345.86 | Calculated Property |
| Pvap | 36.91 | kPa | 360.59 | Calculated Property |
| Pvap | 59.86 | kPa | 375.31 | Calculated Property |
| Pvap | 93.11 | kPa | 390.03 | Calculated Property |
| Pvap | 139.59 | kPa | 404.75 | Calculated Property |
| Pvap | 202.63 | kPa | 419.47 | Calculated Property |
Similar Compounds
Find more compounds similar to 1,3-Dimethylcyclohexane.
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
- Miscibility behavior of trihexyl(tetradecyl)phosphonium tetrafluoroborate with cyclic hydrocarbons
- Joback Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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