Chemical Properties of 2-[4-(1-Hydroxy-2-methylpropyl)phenyl]propanoic acid, dimethyl

InChI

InChI=1S/C15H22O3/c1-10(2)14(17-4)13-8-6-12(7-9-13)11(3)15(16)18-5/h6-11,14H,1-5H3

InChI Key

WNKBIUUWCXJTCQ-UHFFFAOYSA-N

Formula

C15H22O3

SMILES

COC(=O)C(C)c1ccc(C(OC)C(C)C)cc1

Molecular Weight¹

250.34

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.25	kJ/mol	Joback Calculated Property
ΔvapH°	78.65	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.76		Relay (1.0) Calculated Property
logPoct/wat	3.307		Crippen Calculated Property
McVol	211.760	ml/mol	McGowan Calculated Property
Inp	[1610.00; 1610.00]
Inp	1610.00		NIST
Inp	1610.00		NIST
Tfus	316.79	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[299.78; 699.85]	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			1.55100e+01
Coefficient B			1.19020e+00
Coefficient C			-5.60360e-04
Coefficient D			5.45000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	299.78	J/mol×K	273.00	Calculated Property
Cp,gas	368.86	J/mol×K	353.78	Calculated Property
Cp,gas	431.37	J/mol×K	434.56	Calculated Property
Cp,gas	487.50	J/mol×K	515.33	Calculated Property
Cp,gas	537.42	J/mol×K	596.11	Calculated Property
Cp,gas	581.30	J/mol×K	676.89	Calculated Property
Cp,gas	619.31	J/mol×K	757.67	Calculated Property
Cp,gas	651.62	J/mol×K	838.44	Calculated Property
Cp,gas	678.41	J/mol×K	919.22	Calculated Property
Cp,gas	699.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0033281; 0.0001036]	Pa×s	[317.31; 601.47]	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			-1.30492e+01
Coefficient B			2.33027e+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.			317.31
Temperature range, max.			601.47
η	0.0033281	Pa×s	317.31	Calculated Property
η	0.0017122	Pa×s	348.88	Calculated Property
η	0.0009836	Pa×s	380.46	Calculated Property
η	0.0006152	Pa×s	412.03	Calculated Property
η	0.0004113	Pa×s	443.61	Calculated Property
η	0.0002901	Pa×s	475.18	Calculated Property
η	0.0002137	Pa×s	506.75	Calculated Property
η	0.0001632	Pa×s	538.33	Calculated Property
η	0.0001284	Pa×s	569.90	Calculated Property
η	0.0001036	Pa×s	601.47	Calculated Property

Similar Compounds

Find more compounds similar to 2-[4-(1-Hydroxy-2-methylpropyl)phenyl]propanoic acid, dimethyl.

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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