Chemical Properties of Pumiline A

InChI

InChI=1S/C18H25NO6/c1-10(2)13-15(20)25-12-5-7-19-6-4-11(14(12)19)8-23-16(21)17(3,22)18(13)9-24-18/h4,10,12-14,22H,5-9H2,1-3H3/t12-,13-,14?,17+,18-/m0/s1

InChI Key

RTWHYIZIQSNTMZ-HWQRRKCRSA-N

Formula

C18H25NO6

SMILES

CC(C)C1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C14CO4)C23

Molecular Weight¹

351.39

• 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	0.6772		Relay (1.0) Calculated Property
ΔfG°	-480.80	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-924.50	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	129.54	kJ/mol	Relay (1.0) Calculated Property
IE	8.18	eV	Relay (1.0) Calculated Property
log10WS	-1.60		Relay (1.0) Calculated Property
logPoct/wat	0.262		Crippen Calculated Property
McVol	253.340	ml/mol	McGowan Calculated Property
Pc	1196.34	kPa	Relay (1.0-beta) Calculated Property
Inp	[2473.00; 2473.00]
Inp	2473.00		NIST
Inp	2473.00		NIST
Tboil	660.04	K	Relay (1.0) Calculated Property
Tc	961.22	K	Relay (1.0) Calculated Property
Tfus	451.55	K	Relay (1.0) Calculated Property
Vc	0.935	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Pumiline A.

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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