Chemical Properties of 1H-Pyrrole, 1-butyl- (CAS 589-33-3)

InChI

InChI=1S/C8H13N/c1-2-3-6-9-7-4-5-8-9/h4-5,7-8H,2-3,6H2,1H3

InChI Key

IIYSNNBEZBAQCQ-UHFFFAOYSA-N

Formula

C8H13N

SMILES

CCCCn1cccc1

Molecular Weight¹

123.20

CAS

589-33-3

Other Names

• 1-Butyl-1H-pyrrole
• 1-Butylpyrrole
• 1-n-Butylpyrrole
• N-Butylpyrrole
• Pyrrole, 1-butyl-
• Pyrrole, 1-n-butyl-

• 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_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	7.87 ± 0.02	eV	NIST
log10WS	-2.57		Crippen Calculated Property
logPoct/wat	2.288		Crippen Calculated Property
McVol	114.100	ml/mol	McGowan Calculated Property
Inp	[980.00; 986.00]
Inp	986.00		NIST
Inp	980.00		NIST
Inp	986.00		NIST
I	[1250.00; 1342.00]
I	1342.00		NIST
I	1250.00		NIST
I	1342.00		NIST
Tfus	207.05 ± 0.30	K	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[332.27; 477.60]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.45685e+01
Coefficient B			-3.82420e+03
Coefficient C			-6.44850e+01
Temperature range, min.			332.27
Temperature range, max.			477.60
Pvap	1.33	kPa	332.27	Calculated Property
Pvap	3.00	kPa	348.42	Calculated Property
Pvap	6.20	kPa	364.57	Calculated Property
Pvap	11.89	kPa	380.71	Calculated Property
Pvap	21.39	kPa	396.86	Calculated Property
Pvap	36.45	kPa	413.01	Calculated Property
Pvap	59.25	kPa	429.16	Calculated Property
Pvap	92.43	kPa	445.30	Calculated Property
Pvap	139.07	kPa	461.45	Calculated Property
Pvap	202.66	kPa	477.60	Calculated Property

Similar Compounds

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

Sources

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

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