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-Methyl-isoquinoline
• 3-Methylisoquinoline

• 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.
• 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	[0.3510; 0.3510]
ω	0.3510		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.3510		KDB
ΔfG°	249.50	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	164.09	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	63.19	kJ/mol	Relay (1.0) Calculated Property
IE	[7.74; 8.11]	eV
IE	8.11	eV	NIST
IE	7.74 ± 0.02	eV	NIST
log10WS	-1.55		Relay (1.0) Calculated Property
logPoct/wat	2.543		Crippen Calculated Property
McVol	118.520	ml/mol	McGowan Calculated Property
Pc	[5099.69; 5100.00]	kPa
Pc	5099.69	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	5100.00	kPa	KDB
Inp	[1313.00; 1322.00]
Inp	1313.00		NIST
Inp	1322.00		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; 808.00]	K
Tc	808.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	808.00	K	KDB
Tfus	[336.50; 338.65]	K
Tfus	338.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	337.00	K	KDB
Tfus	336.50 ± 0.20	K	NIST
Tfus	336.80 ± 0.30	K	NIST
Vc	0.500	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[384.22; 553.05]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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
Pvap	[12.30; 104.61]	kPa	[449.46; 527.74]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39798e+01
Coefficient B			-3.91343e+03
Coefficient C			-1.08272e+02
Reference			Malanowska and Wecsile, 1964, 2
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			449.46
Temperature range, max.			527.74
Pvap	12.30	kPa	449.46	Calculated Property
Pvap	16.36	kPa	458.16	Calculated Property
Pvap	21.46	kPa	466.86	Calculated Property
Pvap	27.79	kPa	475.55	Calculated Property
Pvap	35.56	kPa	484.25	Calculated Property
Pvap	44.99	kPa	492.95	Calculated Property
Pvap	56.34	kPa	501.65	Calculated Property
Pvap	69.87	kPa	510.34	Calculated Property
Pvap	85.86	kPa	519.04	Calculated Property
Pvap	104.61	kPa	527.74	Calculated Property
Pvap	[12.30; 104.61]	kPa	[449.46; 527.74]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.39798e+01
Coefficient B			-3.91343e+03
Coefficient C			-1.08272e+02
Reference			Malanowska and Wecsile, 1964
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			449.46
Temperature range, max.			527.74
Pvap	12.30	kPa	449.46	Calculated Property
Pvap	16.36	kPa	458.16	Calculated Property
Pvap	21.46	kPa	466.86	Calculated Property
Pvap	27.79	kPa	475.55	Calculated Property
Pvap	35.56	kPa	484.25	Calculated Property
Pvap	44.99	kPa	492.95	Calculated Property
Pvap	56.34	kPa	501.65	Calculated Property
Pvap	69.87	kPa	510.34	Calculated Property
Pvap	85.86	kPa	519.04	Calculated Property
Pvap	104.61	kPa	527.74	Calculated Property

Similar Compounds

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

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• 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
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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