Chemical Properties of 1H-Cyclopenta[b]pyridino-3-carbonitrile, 4,5,6,7-tetrahydro-2-methylthio-4-spirocyclohexane

InChI

InChI=1S/C15H20N2S/c1-18-14-12(10-16)15(8-3-2-4-9-15)11-6-5-7-13(11)17-14/h7,11,17H,2-6,8-9H2,1H3

InChI Key

OWAKKTNHORDRSL-UHFFFAOYSA-N

Formula

C15H20N2S

SMILES

CSC1=C(C#N)C2(CCCCC2)C2CCC=C2N1

Molecular Weight¹

260.40

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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	0.4172		Relay (1.0) Calculated Property
ΔfG°	484.43	kJ/mol	Joback Calculated Property
ΔfH°gas	203.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.64	kJ/mol	Joback Calculated Property
ΔvapH°	96.12	kJ/mol	Relay (1.0) Calculated Property
IE	7.18	eV	Relay (1.0) Calculated Property
log10WS	-5.14		Relay (1.0) Calculated Property
logPoct/wat	3.932		Crippen Calculated Property
McVol	208.740	ml/mol	McGowan Calculated Property
Pc	2448.32	kPa	Joback Calculated Property
Inp	[1337.00; 1337.00]
Inp	1337.00		NIST
Inp	1337.00		NIST
Tboil	631.50	K	Relay (1.0) Calculated Property
Tc	916.29	K	Relay (1.0) Calculated Property
Tfus	415.76	K	Relay (1.0) Calculated Property
Vc	0.673	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[632.29; 743.54]	J/mol×K	[821.75; 1094.11]
Cp,gas	632.29	J/mol×K	821.75	Joback Calculated Property
Cp,gas	651.18	J/mol×K	867.14	Joback Calculated Property
Cp,gas	669.56	J/mol×K	912.54	Joback Calculated Property
Cp,gas	687.69	J/mol×K	957.93	Joback Calculated Property
Cp,gas	705.88	J/mol×K	1003.33	Joback Calculated Property
Cp,gas	724.40	J/mol×K	1048.72	Joback Calculated Property
Cp,gas	743.54	J/mol×K	1094.11	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1H-Cyclopenta[b]pyridino-3-carbonitrile, 4,5,6,7-tetrahydro-2-methylthio-4-spirocyclohexane.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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