Chemical Properties of 6-Hydroxylittorine (CAS 137198-36-8)

InChI

InChI=1S/C17H23NO4/c1-18-12-8-13(10-14(18)15(19)9-12)22-17(21)16(20)7-11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3

InChI Key

HJHAFGCQRMACPE-UHFFFAOYSA-N

Formula

C17H23NO4

SMILES

CN1C2CC(OC(=O)C(O)Cc3ccccc3)CC1C(O)C2

Molecular Weight¹

305.37

CAS

137198-36-8

• 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	0.8434		Relay (... Calculated Property
ΔfG°	-193.79	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-637.21	kJ/mol	Relay (... Calculated Property
ΔvapH°	129.07	kJ/mol	Relay (... Calculated Property
IE	8.30	eV	Relay (... Calculated Property
log10WS	-0.78		Relay (... Calculated Property
logPoct/wat	0.729		Crippen Calculated Property
McVol	234.070	ml/mol	McGowan Calculated Property
Pc	1763.05	kPa	Relay (... Calculated Property ⚠️
Inp	[2972.50; 2972.50]
Inp	2972.50		NIST
Inp	2972.50		NIST
Tboil	652.63	K	Relay (... Calculated Property
Tc	948.28	K	Relay (... Calculated Property
Tfus	445.28	K	Relay (... Calculated Property
Vc	0.862	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 6-Hydroxylittorine.

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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