- InChI
- InChI=1S/C13H14/c1-9-4-5-12-7-10(2)6-11(3)13(12)8-9/h4-8H,1-3H3
- InChI Key
- HXDVFWJRDVUZFT-UHFFFAOYSA-N
- Formula
- C13H14
- SMILES
- Cc1cc(C)c2cc(C)ccc2c1
- Molecular Weight1
- 170.25
- CAS
- 2131-38-6
- Other Names
-
- 1,3,7-trimethyl-naphthalene
- 1,3,7-trimethylnaphthalene
- 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.
- 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 | 0.4768 | Relay (1.0) Calculated Property | |
| ΔfG° | 248.75 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 71.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.59 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.16 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.765 | Crippen Calculated Property | |
| McVol | 150.810 | ml/mol | McGowan Calculated Property |
| Pc | 2670.78 | kPa | Joback Calculated Property |
| Inp | [259.20; 1503.00] |
|
|
| Inp | 1502.00 | NIST | |
| Inp | 1502.00 | NIST | |
| Inp | 1501.00 | NIST | |
| Inp | 1503.00 | NIST | |
| Inp | 260.55 | NIST | |
| Inp | 260.98 | NIST | |
| Inp | 261.30 | NIST | |
| Inp | 259.22 | NIST | |
| Inp | 259.20 | NIST | |
| Inp | 261.50 | NIST | |
| Inp | 259.20 | NIST | |
| Tboil | 553.75 | K | Relay (1.0) Calculated Property |
| Tc | 790.68 | K | Relay (1.0) Calculated Property |
| Tfus | [285.15; 286.65] | K |
|
| Tfus | 285.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 286.65 ± 0.50 | K | NIST |
| Vc | 0.577 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [190.66; 471.58] | 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 | -3.13800e+01 | |||
| Coefficient B | 9.77760e-01 | |||
| Coefficient C | -6.50200e-04 | |||
| Coefficient D | 1.75400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 190.66 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 240.92 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 285.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 323.82 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 357.58 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 386.95 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 412.47 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 434.72 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 454.24 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 471.58 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0018995; 0.0002909] | Pa×s | [285.90; 550.24] |
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 | -1.01717e+01 | |||
| Coefficient B | 1.11660e+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. | 285.90 | |||
| Temperature range, max. | 550.24 | |||
| η | 0.0018995 | Pa×s | 285.90 | Calculated Property |
| η | 0.0013202 | Pa×s | 315.27 | Calculated Property |
| η | 0.0009762 | Pa×s | 344.64 | Calculated Property |
| η | 0.0007569 | Pa×s | 374.01 | Calculated Property |
| η | 0.0006090 | Pa×s | 403.38 | Calculated Property |
| η | 0.0005047 | Pa×s | 432.75 | Calculated Property |
| η | 0.0004284 | Pa×s | 462.12 | Calculated Property |
| η | 0.0003708 | Pa×s | 491.49 | Calculated Property |
| η | 0.0003262 | Pa×s | 520.87 | Calculated Property |
| η | 0.0002909 | Pa×s | 550.24 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [409.15; 574.87] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.56879e+01 | |||
| Coefficient B | -5.27117e+03 | |||
| Coefficient C | -6.68740e+01 | |||
| Temperature range, min. | 409.15 | |||
| Temperature range, max. | 574.87 | |||
| Pvap | 1.33 | kPa | 409.15 | Calculated Property |
| Pvap | 2.93 | kPa | 427.56 | Calculated Property |
| Pvap | 5.95 | kPa | 445.98 | Calculated Property |
| Pvap | 11.33 | kPa | 464.39 | Calculated Property |
| Pvap | 20.38 | kPa | 482.80 | Calculated Property |
| Pvap | 34.88 | kPa | 501.22 | Calculated Property |
| Pvap | 57.14 | kPa | 519.63 | Calculated Property |
| Pvap | 90.06 | kPa | 538.04 | Calculated Property |
| Pvap | 137.18 | kPa | 556.46 | Calculated Property |
| Pvap | 202.66 | kPa | 574.87 | Calculated Property |
Similar Compounds
Find more compounds similar to Naphthalene, 1,3,7-trimethyl-.
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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