Chemical Properties of Pyrrole (CAS 109-97-7)

InChI

InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H

InChI Key

KAESVJOAVNADME-UHFFFAOYSA-N

Formula

C4H5N

SMILES

c1cc[nH]c1

Molecular Weight¹

67.09

CAS

109-97-7

Other Names

• 1-Aza-2,4-cyclopentadiene
• 1H-Pyrrole
• Azole
• Divinyleneimine
• Divinylenimine
• Imidole
• Monopyrrole
• NSC 62777
• Parzate
• Pyrrol

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• μ : Dipole Moment (debye).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.2619		Relay (1.0) Calculated Property
PAff	875.40	kJ/mol	NIST
BasG	843.80	kJ/mol	NIST
μ	1.80	debye	KDB
ΔfG°	145.44	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	[108.30; 143.20]	kJ/mol
ΔfH°gas	108.40	kJ/mol	KDB
ΔfH°gas	143.20	kJ/mol	NIST
ΔfH°gas	108.30 ± 0.50	kJ/mol	NIST
ΔvapH°	[37.80; 45.37]	kJ/mol
ΔvapH°	45.37	kJ/mol	NIST
ΔvapH°	45.19	kJ/mol	NIST
ΔvapH°	45.20	kJ/mol	NIST
ΔvapH°	45.20	kJ/mol	NIST
ΔvapH°	41.80	kJ/mol	NIST
ΔvapH°	Outlier 37.80	kJ/mol	NIST
IE	[8.02; 8.40]	eV
IE	8.21 ± 0.01	eV	NIST
IE	8.02	eV	NIST
IE	8.02	eV	NIST
IE	8.21	eV	NIST
IE	8.40 ± 0.10	eV	NIST
IE	8.21 ± 0.00	eV	NIST
IE	8.21 ± 0.01	eV	NIST
IE	8.10	eV	NIST
IE	8.22 ± 0.05	eV	NIST
IE	8.40 ± 0.05	eV	NIST
IE	8.21	eV	NIST
IE	8.21	eV	NIST
IE	8.20 ± 0.01	eV	NIST
IE	8.20 ± 0.01	eV	NIST
IE	8.20 ± 0.01	eV	NIST
IE	8.23	eV	NIST
log10WS	-0.17		Aq. Solubility Prediction
logPoct/wat	0.533		Crippen Calculated Property
McVol	57.740	ml/mol	McGowan Calculated Property
Pc	[5674.20; 6340.00]	kPa
Pc	6340.00	kPa	KDB
Pc	5674.20 ± 303.98	kPa	NIST
Inp	[706.00; 774.00]
Inp	747.00		NIST
Inp	747.00		NIST
Inp	Outlier 706.00		NIST
Inp	740.00		NIST
Inp	733.00		NIST
Inp	751.00		NIST
Inp	771.00		NIST
Inp	771.00		NIST
Inp	757.00		NIST
Inp	751.00		NIST
Inp	774.00		NIST
Inp	744.00		NIST
Inp	760.00		NIST
Inp	731.00		NIST
Inp	733.00		NIST
Inp	739.00		NIST
Inp	727.00		NIST
Inp	759.00		NIST
Inp	765.00		NIST
Inp	750.00		NIST
Inp	757.00		NIST
Inp	755.00		NIST
Inp	751.00		NIST
Inp	768.00		NIST
Inp	748.00		NIST
Inp	755.00		NIST
Inp	750.00		NIST
Inp	755.00		NIST
Inp	725.00		NIST
Inp	765.00		NIST
Inp	730.00		NIST
Inp	762.00		NIST
Inp	762.00		NIST
Inp	768.00		NIST
Inp	739.00		NIST
Inp	758.00		NIST
Inp	751.00		NIST
Inp	749.00		NIST
Inp	758.00		NIST
Inp	749.00		NIST
Inp	752.00		NIST
Inp	769.00		NIST
Inp	723.00		NIST
Inp	733.00		NIST
Inp	733.00		NIST
Inp	755.00		NIST
Inp	727.00		NIST
Inp	728.00		NIST
Inp	755.00		NIST
Inp	747.00		NIST
I	[1470.00; 1547.00]
I	1516.00		NIST
I	1492.00		NIST
I	1520.00		NIST
I	1530.00		NIST
I	1514.00		NIST
I	1520.00		NIST
I	1545.00		NIST
I	1502.00		NIST
I	1498.00		NIST
I	1521.00		NIST
I	1507.00		NIST
I	1523.00		NIST
I	1523.00		NIST
I	1513.00		NIST
I	1524.00		NIST
I	1525.00		NIST
I	1547.00		NIST
I	1505.00		NIST
I	1505.00		NIST
I	1490.00		NIST
I	1538.00		NIST
I	1512.00		NIST
I	1512.00		NIST
I	1514.00		NIST
I	1530.00		NIST
I	1521.00		NIST
I	1523.00		NIST
I	1524.00		NIST
I	1526.00		NIST
I	1525.00		NIST
I	1513.00		NIST
I	1514.00		NIST
I	1488.00		NIST
I	1534.00		NIST
I	1534.00		NIST
I	1542.00		NIST
I	1542.00		NIST
I	1542.00		NIST
I	1526.00		NIST
I	1507.00		NIST
I	1507.00		NIST
I	Outlier 1477.00		NIST
I	1513.00		NIST
I	Outlier 1470.00		NIST
I	1509.00		NIST
I	1504.00		NIST
I	1505.00		NIST
I	1498.00		NIST
I	1507.00		NIST
I	1518.00		NIST
I	1514.00		NIST
I	1516.00		NIST
I	1532.00		NIST
I	1524.00		NIST
I	1508.00		NIST
I	1511.00		NIST
I	Outlier 1472.00		NIST
I	1521.00		NIST
I	1524.00		NIST
I	1490.00		NIST
I	1530.00		NIST
I	1516.00		NIST
I	1520.00		NIST
Tboil	[401.15; 403.70]	K
Tboil	402.94	K	KDB
Tboil	403.70	K	NIST
Tboil	403.00	K	NIST
Tboil	403.00 ± 2.00	K	NIST
Tboil	403.65 ± 1.50	K	NIST
Tboil	Outlier 401.15 ± 1.50	K	NIST
Tboil	Outlier 401.15 ± 2.00	K	NIST
Tboil	402.95 ± 0.15	K	NIST
Tboil	403.20 ± 0.15	K	NIST
Tboil	403.20 ± 0.60	K	NIST
Tboil	403.15 ± 0.50	K	NIST
Tboil	403.65 ± 3.00	K	NIST
Tboil	402.95 ± 0.20	K	NIST
Tboil	402.50 ± 0.50	K	NIST
Tboil	402.85 ± 0.20	K	NIST
Tboil	403.15 ± 2.00	K	NIST
Tc	[625.15; 639.80]	K
Tc	639.70	K	KDB
Tc	638.50	K	Thermodynamic properties of pyrrole, 1-methylpyrrole, 2,4-dimethylpyrrole, and 2,5-dimethylpyrrole: Experimental and computational results
Tc	639.80	K	NIST
Tc	639.70 ± 1.50	K	NIST
Tc	625.15 ± 2.00	K	NIST
Tfus	[238.80; 254.70]	K
Tfus	249.95	K	Aq. Solubility Prediction
Tfus	249.73	K	KDB
Tfus	250.15 ± 0.60	K	NIST
Tfus	254.70 ± 0.50	K	NIST
Tfus	249.70 ± 0.20	K	NIST
Tfus	Outlier 238.80 ± 0.40	K	NIST
Ttriple	[249.73; 249.75]	K
Ttriple	249.74	K	KDB
Ttriple	249.73 ± 0.07	K	NIST
Ttriple	249.74 ± 0.03	K	NIST
Ttriple	249.74 ± 0.06	K	NIST
Ttriple	249.74 ± 0.06	K	NIST
Ttriple	249.75 ± 0.08	K	NIST
Vc	0.200	m3/kmol	KDB
Zc	0.2384000		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[7.91; 7.91]	kJ/mol	[249.70; 249.74]
ΔfusH	7.91	kJ/mol	249.70	NIST
ΔfusH	7.91	kJ/mol	249.70	NIST
ΔfusH	7.91	kJ/mol	249.74	NIST
ΔvapH	[38.75; 42.50]	kJ/mol	[307.00; 403.00]
ΔvapH	42.50	kJ/mol	307.00	NIST
ΔvapH	41.90	kJ/mol	343.00	NIST
ΔvapH	41.90	kJ/mol	353.00	NIST
ΔvapH	42.50	kJ/mol	389.00	NIST
ΔvapH	38.75	kJ/mol	403.00	NIST
n0	1.51030		293.20	Vapor Liquid Equilibrium Data for Binary Systems of 1H-Pyrrole with Butan-1-ol, Propan-1-ol, or Pentan-1-ol
ρl	[930.13; 967.00]	kg/m3	[294.00; 338.15]
ρl	967.00	kg/m3	294.00	KDB
ρl	965.54	kg/m3	298.15	Phase equilibria and excess molar enthalpies study of the binary systems (pyrrole + hydrocarbon, or an alcohol) and modeling
ρl	965.95	kg/m3	298.15	Liquid-Liquid Equilibria for Binary System of Ethanol + Hexadecane at Elevated Temperature and the Ternary Systems of Ethanol + Heterocyclic Nitrogen Compounds + Hexadecane at 298.15 K
ρl	965.90	kg/m3	298.15	Binary Liquid-Liquid Equilibrium (LLE) for N-Methylformamide (NMF) + Hexadecane between (288.15 and 318.15) K and Ternary LLE for Systems of NMF + Heterocyclic Nitrogen Compounds + Hexadecane at 298.15 K
ρl	965.90	kg/m3	298.15	(Liquid + Liquid) Equilibrium for (N,N-Dimethylformamide (DMF) + Hexadecane) at Temperatures between (293.15 and 313.15) K and Ternary Mixtures of (DMF + Hexadecane) with Either Quinoline, or Pyridine, or Pyrrole, or Aniline, or Indole at T = 298.15 K
ρl	956.83	kg/m3	308.15	Phase equilibria and excess molar enthalpies study of the binary systems (pyrrole + hydrocarbon, or an alcohol) and modeling
ρl	948.03	kg/m3	318.15	Phase equilibria and excess molar enthalpies study of the binary systems (pyrrole + hydrocarbon, or an alcohol) and modeling
ρl	939.14	kg/m3	328.15	Phase equilibria and excess molar enthalpies study of the binary systems (pyrrole + hydrocarbon, or an alcohol) and modeling
ρl	930.13	kg/m3	338.15	Phase equilibria and excess molar enthalpies study of the binary systems (pyrrole + hydrocarbon, or an alcohol) and modeling
ΔfusS	31.66	J/mol×K	249.74	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 6209.97]	kPa	[301.19; 639.75]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.45716e+01
Coefficient B			-3.34243e+03
Coefficient C			-6.71870e+01
Temperature range, min.			301.19
Temperature range, max.			639.75
Pvap	1.33	kPa	301.19	Calculated Property
Pvap	9.64	kPa	338.81	Calculated Property
Pvap	43.08	kPa	376.43	Calculated Property
Pvap	139.10	kPa	414.04	Calculated Property
Pvap	357.12	kPa	451.66	Calculated Property
Pvap	774.99	kPa	489.28	Calculated Property
Pvap	1481.54	kPa	526.90	Calculated Property
Pvap	2567.77	kPa	564.51	Calculated Property
Pvap	4119.15	kPa	602.13	Calculated Property
Pvap	6209.97	kPa	639.75	Calculated Property

Similar Compounds

Find more compounds similar to Pyrrole.

Mixtures

• Pyridine + Pyrrole
• Benzene + Pyrrole
• Pyrrole + Cyclohexane
• 1-Propanol + Pyrrole
• 1-Butanol + Pyrrole
• 1-Pentanol + Pyrrole
• Hexadecane + Ethanol + Pyrrole
• Hexadecane + Formamide, N-methyl- + Pyrrole
• Hexadecane + Formamide, N,N-dimethyl- + Pyrrole
• Carbon dioxide + Pyrrole
• n-Hexane + Formamide, N-methyl- + Pyrrole
• Heptane + Formamide, N-methyl- + Pyrrole
• Decane + Formamide, N-methyl- + Pyrrole
• Dodecane + Formamide, N-methyl- + Pyrrole

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• High-pressure phase equilibria in the carbon dioxide + pyrrole system
• Phase equilibria and excess molar enthalpies study of the binary systems (pyrrole + hydrocarbon, or an alcohol) and modeling
• Extraction of nitrogen compounds from diesel fuel using imidazolium- and pyridinium- based ionic liquids: Experiments, COSMO-RS prediction and NRTL correlation
• Thermodynamic properties of pyrrole, 1-methylpyrrole, 2,4-dimethylpyrrole, and 2,5-dimethylpyrrole: Experimental and computational results
• Liquid-Liquid Equilibrium for Ternary Systems of N-Methylformamide + Pyrrole/Indole + Alkanes at 298.15 K: Phase Equilibrium Measurement and Correlation
• Vapor Liquid Equilibrium Data for Binary Systems of 1H-Pyrrole with Butan-1-ol, Propan-1-ol, or Pentan-1-ol
• Liquid-Liquid Equilibria for Binary System of Ethanol + Hexadecane at Elevated Temperature and the Ternary Systems of Ethanol + Heterocyclic Nitrogen Compounds + Hexadecane at 298.15 K
• Binary Liquid-Liquid Equilibrium (LLE) for N-Methylformamide (NMF) + Hexadecane between (288.15 and 318.15) K and Ternary LLE for Systems of NMF + Heterocyclic Nitrogen Compounds + Hexadecane at 298.15 K
• (Liquid + Liquid) Equilibrium for (N,N-Dimethylformamide (DMF) + Hexadecane) at Temperatures between (293.15 and 313.15) K and Ternary Mixtures of (DMF + Hexadecane) with Either Quinoline, or Pyridine, or Pyrrole, or Aniline, or Indole at T = 298.15 K
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.