Chemical Properties of isoeugenyl acetate 2 (CAS 97412-23-2)

InChI

InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4-

InChI Key

IUSBVFZKQJGVEP-PLNGDYQASA-N

Formula

C12H14O3

SMILES

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

Molecular Weight¹

206.24

CAS

97412-23-2

Other Names

• (Z)-Isoeugenol acetate

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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).
• 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°	25.86	kJ/mol	Joback Calculated Property
ΔvapH°	78.93	kJ/mol	Relay (1.0) Calculated Property
IE	7.60	eV	Relay (1.0) Calculated Property
log10WS	-3.03		Relay (1.0) Calculated Property
logPoct/wat	2.654		Crippen Calculated Property
McVol	165.190	ml/mol	McGowan Calculated Property
Inp	[1565.00; 1581.20]
Inp	1581.20		NIST
Inp	1565.00		NIST
Inp	1566.00		NIST
Inp	1581.20		NIST
Tboil	560.53	K	Relay (1.0) Calculated Property
Tfus	331.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[394.06; 467.12]	J/mol×K	[595.60; 807.83]
Cp,gas	394.06	J/mol×K	595.60	Joback Calculated Property
Cp,gas	408.22	J/mol×K	630.97	Joback Calculated Property
Cp,gas	421.57	J/mol×K	666.34	Joback Calculated Property
Cp,gas	434.13	J/mol×K	701.72	Joback Calculated Property
Cp,gas	445.89	J/mol×K	737.09	Joback Calculated Property
Cp,gas	456.89	J/mol×K	772.46	Joback Calculated Property
Cp,gas	467.12	J/mol×K	807.83	Joback Calculated Property
η	[0.0001101; 0.0012293]	Pa×s	[335.94; 595.60]
η	0.0012293	Pa×s	335.94	Joback Calculated Property
η	0.0006537	Pa×s	379.22	Joback Calculated Property
η	0.0003956	Pa×s	422.49	Joback Calculated Property
η	0.0002628	Pa×s	465.77	Joback Calculated Property
η	0.0001872	Pa×s	509.05	Joback Calculated Property
η	0.0001406	Pa×s	552.32	Joback Calculated Property
η	0.0001101	Pa×s	595.60	Joback Calculated Property

Similar Compounds

Find more compounds similar to isoeugenyl acetate 2.

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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