Chemical Properties of 2-Methoxy-4-(1-propenyl)phenol (isoeugenol) (CAS 97-54-1)

InChI

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

InChI Key

BJIOGJUNALELMI-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CC=Cc1ccc(O)c(OC)c1

Molecular Weight¹

164.20

CAS

97-54-1

Other Names

• 1-(3-Methoxy-4-hydroxyphenyl)-1-propene
• 1-Hydroxy-2-methoxy-4-propenylbenzene
• 2-Methoxy-4-(1-propenyl)phenol
• 2-Methoxy-4-propenylphenol
• 2-Methoxy-4-propenylphenol (isoeugenol)
• 3-Methoxy-4-hydroxy-1-propenylbenzene
• 4-(1-Propenyl)-2-methoxyphenol (cis-isoeugenol)
• 4-Hydroxy-3-methoxy-1-propenylbenzene
• 4-Hydroxy-3-methoxypropenylbenzene
• 4-Propenylguaiacol
• Isoeugenol
• Isoeugenol (I)
• Isoeugenol (II)
• Isoeugenol,c&t
• NCI-C60979
• NSC 6769
• Phenol, 2-methoxy-4-(1-propen-1-yl)-
• Phenol, 2-methoxy-4-(1-propenyl)-
• Phenol, 2-methoxy-4-propenyl-
• Propenyl guaiacol
• o-Eugenol, isomer

• 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_p : 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	[1396.00; 1474.00]
Inp	1436.30		NIST
Inp	1428.00		NIST
Inp	1436.30		NIST
Inp	1447.00		NIST
Inp	1459.40		NIST
Inp	1448.00		NIST
Inp	1397.00		NIST
Inp	1428.00		NIST
Inp	1439.00		NIST
Inp	1403.00		NIST
Inp	1414.80		NIST
Inp	1452.00		NIST
Inp	1468.00		NIST
Inp	1465.00		NIST
Inp	1466.00		NIST
Inp	1468.00		NIST
Inp	1474.00		NIST
Inp	1471.00		NIST
Inp	1452.00		NIST
Inp	1404.00		NIST
Inp	1436.00		NIST
Inp	1415.00		NIST
Inp	1396.00		NIST
Inp	1457.00		NIST
Inp	1405.00		NIST
Inp	1430.00		NIST
Inp	1403.00		NIST
Inp	1438.00		NIST
Inp	1420.00		NIST
Inp	1435.00		NIST
Inp	1429.00		NIST
Inp	1410.00		NIST
Inp	1427.00		NIST
Inp	1402.00		NIST
Inp	1408.00		NIST
Inp	1451.00		NIST
Inp	1404.00		NIST
Inp	1460.00		NIST
Inp	1451.00		NIST
Inp	1451.00		NIST
Inp	1456.00		NIST
Inp	1454.00		NIST
Inp	1422.00		NIST
Inp	1460.00		NIST
Inp	1438.00		NIST
Inp	1403.00		NIST
Ip	[2266.00; 2356.00]
Ip	2350.00		NIST
Ip	2336.00		NIST
Ip	2319.00		NIST
Ip	2356.00		NIST
Ip	2271.00		NIST
Ip	2330.00		NIST
Ip	2268.00		NIST
Ip	2322.00		NIST
Ip	2316.00		NIST
Ip	2332.00		NIST
Ip	2266.00		NIST
Ip	2279.00		NIST
Ip	2271.00		NIST
Ip	2326.00		NIST
Ip	2352.00		NIST
Ip	2338.00		NIST
Ip	2269.00		NIST
Ip	2308.00		NIST
Ip	2304.00		NIST
Ip	2330.00		NIST
Ip	2299.00		NIST
Ip	2269.00		NIST
Ip	2330.00		NIST
Ip	2266.00		NIST
Ip	2338.00		NIST
Tboil	526.65 ± 2.00	K	NIST
Tfus	284.90	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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

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	[0.0274377; 0.0000381]	Pa×s	[284.90; 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
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			284.90
Temperature range, max.			555.92
η	0.0274377	Pa×s	284.90	Calculated Property
η	0.0075510	Pa×s	315.01	Calculated Property
η	0.0026028	Pa×s	345.13	Calculated Property
η	0.0010645	Pa×s	375.24	Calculated Property
η	0.0004972	Pa×s	405.35	Calculated Property
η	0.0002580	Pa×s	435.47	Calculated Property
η	0.0001457	Pa×s	465.58	Calculated Property
η	0.0000882	Pa×s	495.69	Calculated Property
η	0.0000566	Pa×s	525.81	Calculated Property
η	0.0000381	Pa×s	555.92	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.01; 202.66]	kPa	[398.15; 576.08]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.80200e+01
Coefficient B			-7.68048e+03
Coefficient C			2.82770e+01
Temperature range, min.			398.15
Temperature range, max.			576.08
Pvap	1.01	kPa	398.15	Calculated Property
Pvap	2.24	kPa	417.92	Calculated Property
Pvap	4.65	kPa	437.69	Calculated Property
Pvap	9.10	kPa	457.46	Calculated Property
Pvap	16.88	kPa	477.23	Calculated Property
Pvap	29.91	kPa	497.00	Calculated Property
Pvap	50.84	kPa	516.77	Calculated Property
Pvap	83.25	kPa	536.54	Calculated Property
Pvap	131.86	kPa	556.31	Calculated Property
Pvap	202.66	kPa	576.08	Calculated Property
Pvap	[0.13; 100.24]	kPa	[359.50; 540.70]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.64208e+01
Coefficient B			-5.96376e+03
Coefficient C			-3.58640e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			359.50
Temperature range, max.			540.70
Pvap	0.13	kPa	359.50	Calculated Property
Pvap	0.40	kPa	379.63	Calculated Property
Pvap	1.03	kPa	399.77	Calculated Property
Pvap	2.44	kPa	419.90	Calculated Property
Pvap	5.29	kPa	440.03	Calculated Property
Pvap	10.65	kPa	460.17	Calculated Property
Pvap	20.13	kPa	480.30	Calculated Property
Pvap	36.00	kPa	500.43	Calculated Property
Pvap	61.37	kPa	520.57	Calculated Property
Pvap	100.24	kPa	540.70	Calculated Property

Similar Compounds

Find more compounds similar to 2-Methoxy-4-(1-propenyl)phenol (isoeugenol).

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• The Yaws Handbook of Vapor Pressure

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