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+/m0/s1

InChI Key

JCVYDFPRMXWSHP-QWHCGFSZSA-N

Formula

C14H18O4

SMILES

CCOC(=O)C1OCCCOC1c1ccccc1

Molecular Weight¹

250.29

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-222.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-576.74	kJ/mol	Joback Calculated Property
ΔfusH°	35.61	kJ/mol	Joback Calculated Property
ΔvapH°	67.50	kJ/mol	Joback Calculated Property
log10WS	-2.29		Crippen Calculated Property
logPoct/wat	2.096		Crippen Calculated Property
McVol	192.680	ml/mol	McGowan Calculated Property
Pc	2485.07	kPa	Joback Calculated Property
Inp	[1814.00; 1814.00]
Inp	1814.00		NIST
Inp	1814.00		NIST
Tboil	695.74	K	Joback Calculated Property
Tc	932.17	K	Joback Calculated Property
Tfus	398.88	K	Joback Calculated Property
Vc	0.702	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[555.58; 646.48]	J/mol×K	[695.74; 932.17]
Cp,gas	555.58	J/mol×K	695.74	Joback Calculated Property
Cp,gas	574.37	J/mol×K	735.14	Joback Calculated Property
Cp,gas	591.69	J/mol×K	774.55	Joback Calculated Property
Cp,gas	607.54	J/mol×K	813.95	Joback Calculated Property
Cp,gas	621.94	J/mol×K	853.36	Joback Calculated Property
Cp,gas	634.92	J/mol×K	892.76	Joback Calculated Property
Cp,gas	646.48	J/mol×K	932.17	Joback Calculated Property
η	[0.0001198; 0.0018807]	Pa×s	[398.88; 695.74]
η	0.0018807	Pa×s	398.88	Joback Calculated Property
η	0.0009227	Pa×s	448.36	Joback Calculated Property
η	0.0005215	Pa×s	497.83	Joback Calculated Property
η	0.0003268	Pa×s	547.31	Joback Calculated Property
η	0.0002213	Pa×s	596.79	Joback Calculated Property
η	0.0001590	Pa×s	646.26	Joback Calculated Property
η	0.0001198	Pa×s	695.74	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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