Chemical Properties of Isoquinoline, 3-methyl- (CAS 1125-80-0)

InChI

InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3

InChI Key

FVVXWRGARUACNW-UHFFFAOYSA-N

Formula

C10H9N

SMILES

Cc1cc2ccccc2cn1

Molecular Weight¹

143.19

CAS

1125-80-0

Other Names

• 3-Methylisoquinoline

• ω : Acentric Factor.
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3510		KDB
IE	[7.74; 8.11]	eV
IE	8.11	eV	NIST
IE	7.74 ± 0.02	eV	NIST
log10WS	-3.52		Crippen Calculated Property
logPoct/wat	2.543		Crippen Calculated Property
McVol	118.520	ml/mol	McGowan Calculated Property
Pc	5100.00	kPa	KDB
Inp	[1313.00; 1322.00]
Inp	1313.00		NIST
Inp	1322.00		NIST
Tboil	[519.15; 526.40]	K
Tboil	526.40	K	KDB
Tboil	519.20	K	NIST
Tboil	526.30 ± 0.23	K	NIST
Tboil	519.15 ± 0.60	K	NIST
Tboil	526.28 ± 0.07	K	NIST
Tc	808.00	K	KDB
Tfus	[336.50; 337.00]	K
Tfus	337.00	K	KDB
Tfus	336.50 ± 0.20	K	NIST
Tfus	336.80 ± 0.30	K	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[384.22; 553.05]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.41766e+01
Coefficient B			-4.13771e+03
Coefficient C			-8.63080e+01
Temperature range, min.			384.22
Temperature range, max.			553.05
Pvap	1.33	kPa	384.22	Calculated Property
Pvap	3.04	kPa	402.98	Calculated Property
Pvap	6.30	kPa	421.74	Calculated Property
Pvap	12.11	kPa	440.50	Calculated Property
Pvap	21.80	kPa	459.26	Calculated Property
Pvap	37.09	kPa	478.01	Calculated Property
Pvap	60.10	kPa	496.77	Calculated Property
Pvap	93.38	kPa	515.53	Calculated Property
Pvap	139.81	kPa	534.29	Calculated Property
Pvap	202.66	kPa	553.05	Calculated Property

Similar Compounds

Find more compounds similar to Isoquinoline, 3-methyl-.

Sources

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

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