Chemical Properties of trans-Isoeugenol (CAS 5932-68-3)

InChI

InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+

InChI Key

BJIOGJUNALELMI-ONEGZZNKSA-N

Formula

C10H12O2

SMILES

CC=Cc1ccc(O)c(OC)c1

Molecular Weight¹

164.20

CAS

5932-68-3

Other Names

• (E)-2-Methoxy-4-(prop-1-enyl)phenol
• (E)-2-methoxy-4-(prop-1-en-1-yl)phenol
• (E)-isoeugenol
• 2-methoxy-4-(1E)-1-propen-1-yl-phenol
• 4-(1-Propenyl)-2-methoxyphenol
• 4-(1-Propenyl)-2-methoxyphenol (trans-isoeugenol)
• E-4-Propenyl-2-methoxyphenol
• Isoeugenol E
• NSC 209522
• Phenol, 2-methoxy-4-(1-propenyl)-, (E)-
• Phenol, 2-methoxy-4-propenyl-, (E)-
• iso-Eugenol 2
• trans-2-Methoxy-4-(1-propenyl)phenol
• trans-2-Methoxy-4-propenylphenol
• trans-p-Propenylquaiacol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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
ΔfH°gas	-199.86	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.48	kJ/mol	Joback Calculated Property
ΔvapH°	74.76	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.41		Relay (1.0) Calculated Property
logPoct/wat	2.434		Crippen Calculated Property
McVol	135.440	ml/mol	McGowan Calculated Property
Inp	[1409.00; 1474.00]
Inp	1436.40		NIST
Inp	1429.00		NIST
Inp	1449.00		NIST
Inp	1447.00		NIST
Inp	1465.00		NIST
Inp	1447.00		NIST
Inp	1473.00		NIST
Inp	1473.00		NIST
Inp	1458.40		NIST
Inp	1453.00		NIST
Inp	1458.00		NIST
Inp	1453.00		NIST
Inp	1449.00		NIST
Inp	1463.00		NIST
Inp	1474.00		NIST
Inp	1444.00		NIST
Inp	1474.00		NIST
Inp	Outlier 1411.00		NIST
Inp	1455.00		NIST
Inp	1459.00		NIST
Inp	1451.00		NIST
Inp	1457.00		NIST
Inp	1451.00		NIST
Inp	1420.00		NIST
Inp	1447.00		NIST
Inp	Outlier 1409.00		NIST
Inp	1430.00		NIST
Inp	1453.00		NIST
Inp	1474.00		NIST
Inp	1455.00		NIST
Inp	1420.00		NIST
Inp	1436.40		NIST
I	[2309.00; 2394.00]
I	2352.00		NIST
I	2309.00		NIST
I	2394.00		NIST
I	2347.00		NIST
I	2383.00		NIST
I	2372.00		NIST
I	2355.00		NIST
I	2368.00		NIST
I	2373.00		NIST
I	2314.00		NIST
I	2339.00		NIST
I	2383.00		NIST
I	2352.00		NIST
I	2347.00		NIST
Tboil	534.45	K	Relay (1.0) Calculated Property
Tfus	294.70	K	Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	69.10	kJ/mol	391.50	NIST
Pvap	[2.41e-03; 0.07]	kPa	[313.20; 358.10]
Pvap	2.41e-03	kPa	313.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	2.89e-03	kPa	315.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	3.13e-03	kPa	316.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	3.71e-03	kPa	318.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	4.49e-03	kPa	320.30	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	5.61e-03	kPa	323.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	6.57e-03	kPa	325.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	8.38e-03	kPa	328.10	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	9.75e-03	kPa	330.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.01	kPa	333.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.02	kPa	336.30	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.02	kPa	338.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.02	kPa	340.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.03	kPa	343.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.03	kPa	345.10	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.04	kPa	348.20	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.04	kPa	350.10	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.05	kPa	353.10	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.06	kPa	356.10	Vaporization thermodynamics of compounds modeling lignin structural units
Pvap	0.07	kPa	358.10	Vaporization thermodynamics of compounds modeling lignin structural units

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[181.20; 424.01]	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			-2.34100e+01
Coefficient B			9.26840e-01
Coefficient C			-7.13520e-04
Coefficient D			2.34100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	181.20	J/mol×K	273.00	Calculated Property
Cp,gas	225.55	J/mol×K	353.78	Calculated Property
Cp,gas	263.82	J/mol×K	434.56	Calculated Property
Cp,gas	296.77	J/mol×K	515.33	Calculated Property
Cp,gas	325.13	J/mol×K	596.11	Calculated Property
Cp,gas	349.64	J/mol×K	676.89	Calculated Property
Cp,gas	371.04	J/mol×K	757.67	Calculated Property
Cp,gas	390.08	J/mol×K	838.44	Calculated Property
Cp,gas	407.49	J/mol×K	919.22	Calculated Property
Cp,gas	424.01	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0175155; 0.0000381]	Pa×s	[294.70; 555.92]	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			-1.70929e+01
Coefficient B			3.84531e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			294.70
Temperature range, max.			555.92
η	0.0175155	Pa×s	294.70	Calculated Property
η	0.0054369	Pa×s	323.72	Calculated Property
η	0.0020459	Pa×s	352.75	Calculated Property
η	0.0008932	Pa×s	381.77	Calculated Property
η	0.0004384	Pa×s	410.80	Calculated Property
η	0.0002364	Pa×s	439.82	Calculated Property
η	0.0001376	Pa×s	468.85	Calculated Property
η	0.0000853	Pa×s	497.87	Calculated Property
η	0.0000557	Pa×s	526.90	Calculated Property
η	0.0000381	Pa×s	555.92	Calculated Property

Similar Compounds

Find more compounds similar to trans-Isoeugenol.

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
• Vaporization thermodynamics of compounds modeling lignin structural units
• Melting Point, Enthalpy of Fusion, and Heat Capacity Measurements of Several Polyfunctional, Industrially Important Compounds by Differential Scanning Calorimetry
• Joback Method
• McGowan Method
• NIST Webbook

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