Chemical Properties of Pseudoisoeugenyl tiglate I

InChI

InChI=1S/C15H18O3/c1-5-7-12-8-9-13(14(10-12)17-4)18-15(16)11(3)6-2/h5-10H,1-4H3/b7-5?,11-6+

InChI Key

ZTMOFQLUZSNPJG-UHYUDDSYSA-N

Formula

C15H18O3

SMILES

CC=Cc1ccc(OC(=O)/C(C)=C/C)c(OC)c1

Molecular Weight¹

246.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	32.52	kJ/mol	Joback Calculated Property
log10WS	-4.27		Relay (1.0) Calculated Property
logPoct/wat	3.600		Crippen Calculated Property
McVol	203.160	ml/mol	McGowan Calculated Property
Inp	[1785.00; 1817.00]
Inp	1785.00		NIST
Inp	1817.00		NIST
Inp	1785.00		NIST
Tboil	586.39	K	Relay (1.0) Calculated Property
Tfus	331.97	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[275.42; 633.76]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.80000e+00
Coefficient B			1.15288e+00
Coefficient C			-6.53620e-04
Coefficient D			1.27700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	275.42	J/mol×K	273.00	Calculated Property
Cp,gas	338.51	J/mol×K	353.78	Calculated Property
Cp,gas	394.84	J/mol×K	434.56	Calculated Property
Cp,gas	444.81	J/mol×K	515.33	Calculated Property
Cp,gas	488.83	J/mol×K	596.11	Calculated Property
Cp,gas	527.30	J/mol×K	676.89	Calculated Property
Cp,gas	560.62	J/mol×K	757.67	Calculated Property
Cp,gas	589.21	J/mol×K	838.44	Calculated Property
Cp,gas	613.45	J/mol×K	919.22	Calculated Property
Cp,gas	633.76	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Pseudoisoeugenyl tiglate I.

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
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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