Chemical Properties of Isoquinoline, 1-methyl- (CAS 1721-93-3)

InChI

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

InChI Key

PBYMYAJONQZORL-UHFFFAOYSA-N

Formula

C10H9N

SMILES

Cc1nccc2ccccc12

Molecular Weight¹

143.19

CAS

1721-93-3

Other Names

• 1-Methylisoquinoline
• Isoquinaldine

• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-3.52		Crippen Calculated Property
logPoct/wat	2.543		Crippen Calculated Property
McVol	118.520	ml/mol	McGowan Calculated Property
Inp	[229.21; 1326.00]
Inp	1326.00		NIST
Inp	229.21		NIST
Inp	1326.00		NIST
Tboil	[521.15; 528.15]	K
Tboil	521.20	K	NIST
Tboil	528.15 ± 0.70	K	NIST
Tboil	521.15 ± 2.00	K	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[397.70; 400.20]	K	[1.30; 2.10]
Tboilr	397.70	K	1.30	NIST
Tboilr	400.20	K	2.10	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[383.42; 556.05]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.39660e+01
Coefficient B			-4.06782e+03
Coefficient C			-8.60300e+01
Temperature range, min.			383.42
Temperature range, max.			556.05
Pvap	1.33	kPa	383.42	Calculated Property
Pvap	3.05	kPa	402.60	Calculated Property
Pvap	6.36	kPa	421.78	Calculated Property
Pvap	12.25	kPa	440.96	Calculated Property
Pvap	22.04	kPa	460.14	Calculated Property
Pvap	37.45	kPa	479.33	Calculated Property
Pvap	60.58	kPa	498.51	Calculated Property
Pvap	93.90	kPa	517.69	Calculated Property
Pvap	140.22	kPa	536.87	Calculated Property
Pvap	202.64	kPa	556.05	Calculated Property

Similar Compounds

Find more compounds similar to Isoquinoline, 1-methyl-.

Sources

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

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