Chemical Properties of Propanal, 3-(4-hydroxy-3-methoxyphenyl)

InChI

InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3

InChI Key

KIEATOGEYUWTSR-UHFFFAOYSA-N

Formula

C10H12O3

SMILES

COc1cc(CCC=O)ccc1O

Molecular Weight¹

180.20

• 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).
• 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
ΔfH°gas	-389.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.57	kJ/mol	Joback Calculated Property
ΔvapH°	79.97	kJ/mol	Relay (1.0) Calculated Property
IE	8.13	eV	Relay (1.0) Calculated Property
log10WS	-1.17		Relay (1.0) Calculated Property
logPoct/wat	1.532		Crippen Calculated Property
McVol	141.310	ml/mol	McGowan Calculated Property
Inp	[1515.00; 1593.00]
Inp	1593.00		NIST
Inp	1515.00		NIST
Inp	1593.00		NIST
Tboil	566.21	K	Relay (1.0) Calculated Property
Tfus	322.77	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[200.12; 445.37]	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			2.17200e+00
Coefficient B			8.81320e-01
Coefficient C			-6.22720e-04
Coefficient D			1.84600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	200.12	J/mol×K	273.00	Calculated Property
Cp,gas	244.20	J/mol×K	353.78	Calculated Property
Cp,gas	282.71	J/mol×K	434.56	Calculated Property
Cp,gas	316.23	J/mol×K	515.33	Calculated Property
Cp,gas	345.36	J/mol×K	596.11	Calculated Property
Cp,gas	370.66	J/mol×K	676.89	Calculated Property
Cp,gas	392.73	J/mol×K	757.67	Calculated Property
Cp,gas	412.15	J/mol×K	838.44	Calculated Property
Cp,gas	429.50	J/mol×K	919.22	Calculated Property
Cp,gas	445.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007649; 0.0000488]	Pa×s	[417.35; 581.90]	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			-1.69079e+01
Coefficient B			4.06170e+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.			417.35
Temperature range, max.			581.90
η	0.0007649	Pa×s	417.35	Calculated Property
η	0.0005084	Pa×s	435.63	Calculated Property
η	0.0003492	Pa×s	453.92	Calculated Property
η	0.0002470	Pa×s	472.20	Calculated Property
η	0.0001792	Pa×s	490.48	Calculated Property
η	0.0001331	Pa×s	508.77	Calculated Property
η	0.0001009	Pa×s	527.05	Calculated Property
η	0.0000779	Pa×s	545.33	Calculated Property
η	0.0000612	Pa×s	563.61	Calculated Property
η	0.0000488	Pa×s	581.90	Calculated Property

Similar Compounds

Find more compounds similar to Propanal, 3-(4-hydroxy-3-methoxyphenyl).

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

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