Chemical Properties of 1H-Cyclopenta[b]pyridine-3-carbonitrile, 4,5,6,7-tetrahydro-2-methylthio-4-spirocyclohexane- (CAS 309731-99-5)

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/h17H,2-9H2,1H3

InChI Key

YFEFZHHGRHNSPE-UHFFFAOYSA-N

Formula

C15H20N2S

SMILES

CSC1=C(C#N)C2(CCCCC2)C2=C(CCC2)N1

Molecular Weight¹

260.40

CAS

309731-99-5

• 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	0.4333		Relay (... Calculated Property
ΔfG°	482.51	kJ/mol	Joback Calculated Property
ΔfH°gas	186.13	kJ/mol	Relay (... Calculated Property
ΔfusH°	26.19	kJ/mol	Joback Calculated Property
ΔvapH°	96.48	kJ/mol	Relay (... Calculated Property
IE	7.26	eV	Relay (... Calculated Property
log10WS	-4.98		Relay (... Calculated Property
logPoct/wat	4.076		Crippen Calculated Property
McVol	208.740	ml/mol	McGowan Calculated Property
Pc	2492.52	kPa	Joback Calculated Property
Inp	[1337.00; 1337.00]
Inp	1337.00		NIST
Inp	1337.00		NIST
Tboil	638.16	K	Relay (... Calculated Property
Tc	916.27	K	Relay (... Calculated Property
Tfus	437.72	K	Relay (... Calculated Property
Vc	0.680	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[627.23; 738.39]	J/mol×K	[831.40; 1104.04]
Cp,gas	627.23	J/mol×K	831.40	Joback Calculated Property
Cp,gas	645.74	J/mol×K	876.84	Joback Calculated Property
Cp,gas	663.87	J/mol×K	922.28	Joback Calculated Property
Cp,gas	681.92	J/mol×K	967.72	Joback Calculated Property
Cp,gas	700.16	J/mol×K	1013.16	Joback Calculated Property
Cp,gas	718.89	J/mol×K	1058.60	Joback Calculated Property
Cp,gas	738.39	J/mol×K	1104.04	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1H-Cyclopenta[b]pyridine-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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