Chemical Properties of Carnegine (CAS 490-53-9)

InChI

InChI=1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3

InChI Key

HRSIPKSSEVRSPG-UHFFFAOYSA-N

Formula

C13H19NO2

SMILES

COc1cc2c(cc1OC)C(C)N(C)CC2

Molecular Weight¹

221.30

CAS

490-53-9

Other Names

• Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1,2-dimethyl-, (.+/-.)-
• Carnegin
• Pectenin
• Pectenine
• Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1,2-dimethyl-, (±)-
• (+/-)-Pectenine

• 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).
• 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	0.5759		Relay (1.0) Calculated Property
ΔfG°	48.85	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-211.74	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	81.43	kJ/mol	Relay (1.0) Calculated Property
IE	7.65	eV	Relay (1.0) Calculated Property
log10WS	-1.37		Relay (1.0) Calculated Property
logPoct/wat	2.253		Crippen Calculated Property
McVol	181.130	ml/mol	McGowan Calculated Property
Pc	2226.79	kPa	Relay (1.0-beta) Calculated Property
Inp	[1727.00; 1727.00]
Inp	1727.00		NIST
Inp	1727.00		NIST
Tboil	579.74	K	Relay (1.0) Calculated Property
Tc	790.87	K	Relay (1.0) Calculated Property
Tfus	377.53	K	Relay (1.0) Calculated Property
Vc	0.663	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Carnegine.

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

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