Chemical Properties of 1,4-Dioxepane-2-carboxylic acid, 3-phenyl, ethyl ester, trans

InChI

InChI=1S/C14H18O4/c1-2-16-14(15)13-12(17-9-6-10-18-13)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10H2,1H3/t12-,13+/m1/s1

InChI Key

JCVYDFPRMXWSHP-QWHCGFSZSA-N

Formula

C14H18O4

SMILES

CCOC(=O)[C@H]1OCCCO[C@@H]1c1ccccc1

Molecular Weight¹

250.29

• 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_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°	37.19	kJ/mol	Joback Calculated Property
logPoct/wat	2.096		Crippen Calculated Property
McVol	192.680	ml/mol	McGowan Calculated Property
Inp	[1814.00; 1814.00]
Inp	1814.00		NIST
Inp	1814.00		NIST
Tfus	318.03	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, 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	[255.53; 663.74]	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			-4.84790e+01
Coefficient B			1.28012e+00
Coefficient C			-6.25800e-04
Coefficient D			5.79000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	255.53	J/mol×K	273.00	Calculated Property
Cp,gas	328.64	J/mol×K	353.78	Calculated Property
Cp,gas	394.38	J/mol×K	434.56	Calculated Property
Cp,gas	452.94	J/mol×K	515.33	Calculated Property
Cp,gas	504.50	J/mol×K	596.11	Calculated Property
Cp,gas	549.25	J/mol×K	676.89	Calculated Property
Cp,gas	587.36	J/mol×K	757.67	Calculated Property
Cp,gas	619.03	J/mol×K	838.44	Calculated Property
Cp,gas	644.43	J/mol×K	919.22	Calculated Property
Cp,gas	663.74	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0026680; 0.0001369]	Pa×s	[369.05; 638.84]	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			-1.29594e+01
Coefficient B			2.59551e+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.			369.05
Temperature range, max.			638.84
η	0.0026680	Pa×s	369.05	Calculated Property
η	0.0015730	Pa×s	399.03	Calculated Property
η	0.0009985	Pa×s	429.00	Calculated Property
η	0.0006726	Pa×s	458.98	Calculated Property
η	0.0004755	Pa×s	488.96	Calculated Property
η	0.0003499	Pa×s	518.93	Calculated Property
η	0.0002663	Pa×s	548.91	Calculated Property
η	0.0002085	Pa×s	578.89	Calculated Property
η	0.0001672	Pa×s	608.86	Calculated Property
η	0.0001369	Pa×s	638.84	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Dioxepane-2-carboxylic acid, 3-phenyl, ethyl ester, trans.

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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