Chemical Properties of pabulenol (CAS 33889-70-2)

InChI

InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m1/s1

InChI Key

BVMOMQJYQYBMKL-GFCCVEGCSA-N

Formula

C16H14O5

SMILES

C=C(C)C(O)COc1c2ccoc2cc2oc(=O)ccc12

Molecular Weight¹

286.28

CAS

33889-70-2

• 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	0.8576		Relay (... Calculated Property
ΔfG°	-266.32	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-535.69	kJ/mol	Relay (... Calculated Property
ΔvapH°	134.88	kJ/mol	Relay (... Calculated Property
IE	8.64	eV	Relay (... Calculated Property
log10WS	-2.95		Relay (... Calculated Property
logPoct/wat	2.855		Crippen Calculated Property
McVol	202.970	ml/mol	McGowan Calculated Property
Pc	2040.06	kPa	Relay (... Calculated Property ⚠️
Inp	[2596.00; 2596.00]
Inp	2596.00		NIST
Inp	2596.00		NIST
Tboil	717.48	K	Relay (... Calculated Property
Tc	958.20	K	Relay (... Calculated Property
Tfus	384.15	K	Relay (... Calculated Property
Vc	0.767	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to pabulenol.

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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