- InChI
- InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3
- InChI Key
- PAPNRQCYSFBWDI-UHFFFAOYSA-N
- Formula
- C6H9N
- SMILES
- Cc1ccc(C)[nH]1
- Molecular Weight1
- 95.14
- CAS
- 625-84-3
- Other Names
-
- 2,5-Dimethyl pyrrole
- 2,5-dimethyl-1H-pyrrole
- 2,5-dimethylpyrrole
- pyrrole, 2,5-dimethyl-
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- 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.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 | [0.4460; 0.4460] |
|
|
| ω | 0.4460 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ω | 0.4460 | KDB | |
| PAff | 918.70 | kJ/mol | NIST |
| BasG | 887.10 | kJ/mol | NIST |
| ΔcH°liquid | -3630.50 ± 0.75 | kJ/mol | NIST |
| ΔfH°gas | 39.70 ± 0.88 | kJ/mol | NIST |
| ΔfH°liquid | -16.80 ± 0.84 | kJ/mol | NIST |
| ΔvapH° | [56.50; 56.50] | kJ/mol |
|
| ΔvapH° | 56.50 ± 0.20 | kJ/mol | NIST |
| ΔvapH° | 56.50 | kJ/mol | NIST |
| IE | 7.69 | eV | NIST |
| logPoct/wat | 1.150 | Crippen Calculated Property | |
| McVol | 85.920 | ml/mol | McGowan Calculated Property |
| Pc | [5099.69; 5100.00] | kPa |
|
| Pc | 5099.69 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 5100.00 | kPa | KDB |
| Inp | [867.00; 937.00] |
|
|
| Inp | 900.00 | NIST | |
| Inp | 898.00 | NIST | |
| Inp | 890.00 | NIST | |
| Inp | 898.00 | NIST | |
| Inp | Outlier 937.00 | NIST | |
| Inp | 867.00 | NIST | |
| Inp | 900.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 900.00 | NIST | |
| Inp | 898.00 | NIST | |
| Ip | [1579.00; 1635.00] |
|
|
| Ip | 1590.00 | NIST | |
| Ip | 1600.00 | NIST | |
| Ip | 1610.00 | NIST | |
| Ip | 1589.00 | NIST | |
| Ip | 1579.00 | NIST | |
| Ip | 1635.00 | NIST | |
| Ip | 1589.00 | NIST | |
| Ip | 1601.00 | NIST | |
| Ip | 1601.00 | NIST | |
| Ip | 1590.00 | NIST | |
| Ip | 1635.00 | NIST | |
| S°liquid | [212.13; 212.24] | J/mol×K |
|
| S°liquid | 212.24 | J/mol×K | NIST |
| S°liquid | 212.13 | J/mol×K | NIST |
| S°liquid | 212.13 | J/mol×K | NIST |
| Tboil | 405.50 | K | KDB |
| Tc | [661.00; 662.00] | K |
|
| Tc | 662.00 | K | Thermodynamic properties of pyrrole, 1-methylpyrrole, 2,4-dimethylpyrrole, and 2,5-dimethylpyrrole: Experimental and computational results |
| Tc | 661.00 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 661.00 | K | KDB |
| Tfus | [280.85; 280.90] | K |
|
| Tfus | 280.85 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 280.90 | K | NIST |
| Ttriple | [279.91; 280.90] | K |
|
| Ttriple | 280.83 ± 0.04 | K | NIST |
| Ttriple | 280.90 ± 0.02 | K | NIST |
| Ttriple | 279.91 ± 0.05 | K | NIST |
| Ttriple | 280.83 ± 0.04 | K | NIST |
| Ttriple | 280.90 ± 0.02 | K | NIST |
| Vc | 0.323 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
Cheméo can also estimate Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,liquid | [195.30; 195.30] | J/mol×K | [298.15; 298.15] |
|
| Cp,liquid | 195.30 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 195.30 | J/mol×K | 298.15 | NIST |
| Cp,liquid | 195.30 | J/mol×K | 298.15 | NIST |
| ΔfusH | [9.30; 9.30] | kJ/mol | [280.90; 280.90] |
|
| ΔfusH | 9.30 | kJ/mol | 280.90 | NIST |
| ΔfusH | 9.30 | kJ/mol | 280.90 | NIST |
| ΔfusH | 9.30 | kJ/mol | 280.90 | NIST |
| ΔfusH | 9.30 | kJ/mol | 280.90 | NIST |
| ΔfusH | 9.30 | kJ/mol | 280.90 | NIST |
| ΔvapH | 49.50 | kJ/mol | 208.00 | NIST |
| ΔfusS | [33.09; 33.10] | J/mol×K | [280.90; 280.90] |
|
| ΔfusS | 33.10 | J/mol×K | 280.90 | NIST |
| ΔfusS | 33.09 | J/mol×K | 280.90 | NIST |
| ΔfusS | 33.10 | J/mol×K | 280.90 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [324.70; 438.20] | K | [1.00; 98.70] |
|
| Tboilr | 324.70 | K | 1.00 | NIST |
| Tboilr | 438.20 | K | 98.70 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [332.82; 461.96] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.57451e+01 | |||
| Coefficient B | -4.14564e+03 | |||
| Coefficient C | -6.46240e+01 | |||
| Temperature range, min. | 332.82 | |||
| Temperature range, max. | 461.96 | |||
| Pvap | 1.33 | kPa | 332.82 | Calculated Property |
| Pvap | 2.92 | kPa | 347.17 | Calculated Property |
| Pvap | 5.94 | kPa | 361.52 | Calculated Property |
| Pvap | 11.31 | kPa | 375.87 | Calculated Property |
| Pvap | 20.34 | kPa | 390.22 | Calculated Property |
| Pvap | 34.81 | kPa | 404.56 | Calculated Property |
| Pvap | 57.04 | kPa | 418.91 | Calculated Property |
| Pvap | 89.95 | kPa | 433.26 | Calculated Property |
| Pvap | 137.09 | kPa | 447.61 | Calculated Property |
| Pvap | 202.66 | kPa | 461.96 | Calculated Property |
| Pvap | [9.58; 232.21] | kPa | [373.71; 472.39] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.45927e+01 | |||
| Coefficient B | -3.49076e+03 | |||
| Coefficient C | -9.06800e+01 | |||
| Reference | Osborn and Douslin, 1968 | |||
| Temperature range, min. | 373.71 | |||
| Temperature range, max. | 472.39 | |||
| Pvap | 9.58 | kPa | 373.71 | Calculated Property |
| Pvap | 15.17 | kPa | 384.67 | Calculated Property |
| Pvap | 23.24 | kPa | 395.64 | Calculated Property |
| Pvap | 34.58 | kPa | 406.60 | Calculated Property |
| Pvap | 50.10 | kPa | 417.57 | Calculated Property |
| Pvap | 70.84 | kPa | 428.53 | Calculated Property |
| Pvap | 98.03 | kPa | 439.50 | Calculated Property |
| Pvap | 132.99 | kPa | 450.46 | Calculated Property |
| Pvap | 177.18 | kPa | 461.43 | Calculated Property |
| Pvap | 232.21 | kPa | 472.39 | Calculated Property |
Similar Compounds
Find more compounds similar to 1H-Pyrrole, 2,5-dimethyl-.
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).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Crippen Method
- Crippen Method
- Thermodynamic properties of pyrrole, 1-methylpyrrole, 2,4-dimethylpyrrole, and 2,5-dimethylpyrrole: Experimental and computational results
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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