Chemical Properties of 1H-Pyrrole, 1-ethyl- (CAS 617-92-5)

InChI

InChI=1S/C6H9N/c1-2-7-5-3-4-6-7/h3-6H,2H2,1H3

InChI Key

VPUAYOJTHRDUTK-UHFFFAOYSA-N

Formula

C6H9N

SMILES

CCn1cccc1

Molecular Weight¹

95.14

CAS

617-92-5

Other Names

• 1-Ethylpyrrole
• 1-ethyl-1H-pyrrole
• N-Ethylpyrrole
• Pyrrole, 1-ethyl-

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3099		Relay (1.0) Calculated Property
ΔfG°	177.58	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	46.61	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	51.31	kJ/mol	Relay (1.0) Calculated Property
IE	8.09	eV	Relay (1.0) Calculated Property
log10WS	-0.64		Relay (1.0) Calculated Property
logPoct/wat	1.508		Crippen Calculated Property
McVol	85.920	ml/mol	McGowan Calculated Property
Pc	3903.19	kPa	Relay (1.0-beta) Calculated Property
Inp	[790.00; 829.00]
Inp	803.00		NIST
Inp	811.00		NIST
Inp	796.00		NIST
Inp	829.00		NIST
Inp	815.00		NIST
Inp	827.00		NIST
Inp	818.00		NIST
Inp	825.00		NIST
Inp	821.00		NIST
Inp	811.00		NIST
Inp	810.00		NIST
Inp	820.00		NIST
Inp	828.00		NIST
Inp	790.00		NIST
Inp	790.00		NIST
Inp	829.00		NIST
Inp	803.00		NIST
I	[1157.00; 1197.00]
I	1197.00		NIST
I	1190.00		NIST
I	1178.00		NIST
I	1184.00		NIST
I	1184.00		NIST
I	1162.00		NIST
I	1197.00		NIST
I	1194.00		NIST
I	1194.00		NIST
I	1194.00		NIST
I	1168.00		NIST
I	Outlier 1157.00		NIST
I	1181.00		NIST
I	1178.00		NIST
Tboil	403.55 ± 0.50	K	NIST
Tc	605.31	K	Relay (1.0) Calculated Property
Tfus	190.80	K	Relay (1.0) Calculated Property
Vc	0.324	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.37; 202.66]	kPa	[279.65; 428.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.48913e+01
Coefficient B			-3.60030e+03
Coefficient C			-5.30870e+01
Temperature range, min.			279.65
Temperature range, max.			428.91
Pvap	0.37	kPa	279.65	Calculated Property
Pvap	1.09	kPa	296.23	Calculated Property
Pvap	2.80	kPa	312.82	Calculated Property
Pvap	6.43	kPa	329.40	Calculated Property
Pvap	13.46	kPa	345.99	Calculated Property
Pvap	26.00	kPa	362.57	Calculated Property
Pvap	46.98	kPa	379.16	Calculated Property
Pvap	80.17	kPa	395.74	Calculated Property
Pvap	130.23	kPa	412.33	Calculated Property
Pvap	202.66	kPa	428.91	Calculated Property

Similar Compounds

Find more compounds similar to 1H-Pyrrole, 1-ethyl-.

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
• Crippen Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.