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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[549.75; 642.58]	J/mol×K	[677.87; 912.63]
Cp,gas	549.75	J/mol×K	677.87	Joback Calculated Property
Cp,gas	568.99	J/mol×K	717.00	Joback Calculated Property
Cp,gas	586.69	J/mol×K	756.12	Joback Calculated Property
Cp,gas	602.89	J/mol×K	795.25	Joback Calculated Property
Cp,gas	617.58	J/mol×K	834.37	Joback Calculated Property
Cp,gas	630.81	J/mol×K	873.50	Joback Calculated Property
Cp,gas	642.58	J/mol×K	912.63	Joback Calculated Property
η	[0.0001083; 0.0026680]	Pa×s	[369.05; 677.87]
η	0.0026680	Pa×s	369.05	Joback Calculated Property
η	0.0011281	Pa×s	420.52	Joback Calculated Property
η	0.0005755	Pa×s	471.99	Joback Calculated Property
η	0.0003351	Pa×s	523.46	Joback Calculated Property
η	0.0002150	Pa×s	574.93	Joback Calculated Property
η	0.0001484	Pa×s	626.40	Joback Calculated Property
η	0.0001083	Pa×s	677.87	Joback 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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