Chemical Properties of Dihydrojatamansin (CAS 2221-62-7)

InChI

InChI=1S/C19H22O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h6-9,11,15H,5,10H2,1-4H3

InChI Key

SNISDAOCVKRKNG-UHFFFAOYSA-N

Formula

C19H22O5

SMILES

CCC(C)C(=O)OC1Cc2c(ccc3ccc(=O)oc23)OC1(C)C

Molecular Weight¹

330.38

CAS

2221-62-7

• 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	0.7492		Relay (1.0) Calculated Property
ΔfG°	-372.84	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-775.53	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	122.32	kJ/mol	Relay (1.0) Calculated Property
IE	8.28	eV	Relay (1.0) Calculated Property
log10WS	-4.19		Relay (1.0) Calculated Property
logPoct/wat	3.464		Crippen Calculated Property
McVol	249.540	ml/mol	McGowan Calculated Property
Pc	1447.81	kPa	Relay (1.0-beta) Calculated Property
Inp	[2561.30; 2561.30]
Inp	2561.30		NIST
Inp	2561.30		NIST
Tboil	690.86	K	Relay (1.0) Calculated Property
Tc	915.13	K	Relay (1.0) Calculated Property
Tfus	375.41	K	Relay (1.0) Calculated Property
Vc	0.940	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Dihydrojatamansin.

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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