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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[225.63; 509.84]	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			2.34000e+01
Coefficient B			8.47960e-01
Coefficient C			-4.04320e-04
Coefficient D			4.28000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	225.63	J/mol×K	273.00	Calculated Property
Cp,gas	274.68	J/mol×K	353.78	Calculated Property
Cp,gas	319.05	J/mol×K	434.56	Calculated Property
Cp,gas	358.86	J/mol×K	515.33	Calculated Property
Cp,gas	394.27	J/mol×K	596.11	Calculated Property
Cp,gas	425.40	J/mol×K	676.89	Calculated Property
Cp,gas	452.38	J/mol×K	757.67	Calculated Property
Cp,gas	475.36	J/mol×K	838.44	Calculated Property
Cp,gas	494.47	J/mol×K	919.22	Calculated Property
Cp,gas	509.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012293; 0.0001300]	Pa×s	[335.94; 565.48]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.22360e+01
Coefficient B			1.85931e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			335.94
Temperature range, max.			565.48
η	0.0012293	Pa×s	335.94	Calculated Property
η	0.0008319	Pa×s	361.44	Calculated Property
η	0.0005926	Pa×s	386.95	Calculated Property
η	0.0004403	Pa×s	412.45	Calculated Property
η	0.0003386	Pa×s	437.96	Calculated Property
η	0.0002681	Pa×s	463.46	Calculated Property
η	0.0002175	Pa×s	488.97	Calculated Property
η	0.0001801	Pa×s	514.47	Calculated Property
η	0.0001518	Pa×s	539.98	Calculated Property
η	0.0001300	Pa×s	565.48	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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.