Chemical Properties of 4-(3-Methyloxiranyl)-phenyl-2-methyl butyrate

InChI

InChI=1S/C14H18O3/c1-4-9(2)14(15)17-12-7-5-11(6-8-12)13-10(3)16-13/h5-10,13H,4H2,1-3H3

InChI Key

GZZHKMKHBABOEJ-UHFFFAOYSA-N

Formula

C14H18O3

SMILES

CCC(C)C(=O)Oc1ccc(C2OC2C)cc1

Molecular Weight¹

234.29

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_p : Polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.70	kJ/mol	Joback Calculated Property
logPoct/wat	3.098		Crippen Calculated Property
McVol	186.810	ml/mol	McGowan Calculated Property
Ip	[2506.00; 2506.00]
Ip	2506.00		NIST
Ip	2506.00		NIST
Ip	2506.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[259.97; 634.60]	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			-3.26990e+01
Coefficient B			1.26796e+00
Coefficient C			-7.61460e-04
Coefficient D			1.60800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.97	J/mol×K	273.00	Calculated Property
Cp,gas	327.69	J/mol×K	353.78	Calculated Property
Cp,gas	387.70	J/mol×K	434.56	Calculated Property
Cp,gas	440.51	J/mol×K	515.33	Calculated Property
Cp,gas	486.62	J/mol×K	596.11	Calculated Property
Cp,gas	526.55	J/mol×K	676.89	Calculated Property
Cp,gas	560.81	J/mol×K	757.67	Calculated Property
Cp,gas	589.90	J/mol×K	838.44	Calculated Property
Cp,gas	614.32	J/mol×K	919.22	Calculated Property
Cp,gas	634.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0023014; 0.0004098]	Pa×s	[354.08; 596.95]	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			-1.03154e+01
Coefficient B			1.50172e+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.			354.08
Temperature range, max.			596.95
η	0.0023014	Pa×s	354.08	Calculated Property
η	0.0017043	Pa×s	381.07	Calculated Property
η	0.0013133	Pa×s	408.05	Calculated Property
η	0.0010453	Pa×s	435.04	Calculated Property
η	0.0008544	Pa×s	462.02	Calculated Property
η	0.0007141	Pa×s	489.01	Calculated Property
η	0.0006082	Pa×s	515.99	Calculated Property
η	0.0005263	Pa×s	542.98	Calculated Property
η	0.0004617	Pa×s	569.97	Calculated Property
η	0.0004098	Pa×s	596.95	Calculated Property

Similar Compounds

Find more compounds similar to 4-(3-Methyloxiranyl)-phenyl-2-methyl butyrate.

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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