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

InChI

InChI=1S/C13H16O4/c1-2-15-13(14)12-11(16-8-9-17-12)10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3

InChI Key

AZBRMQHBGBXAAL-UHFFFAOYSA-N

Formula

C13H16O4

SMILES

CCOC(=O)C1OCCOC1c1ccccc1

Molecular Weight¹

236.26

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4993		Relay (1.0) Calculated Property
ΔfusH°	36.70	kJ/mol	Joback Calculated Property
ΔvapH°	89.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.76	eV	Relay (1.0) Calculated Property
log10WS	-1.74		Relay (1.0) Calculated Property
logPoct/wat	1.706		Crippen Calculated Property
McVol	178.590	ml/mol	McGowan Calculated Property
Pc	2561.10	kPa	Joback Calculated Property
Inp	[1685.00; 1685.00]
Inp	1685.00		NIST
Inp	1685.00		NIST
Tboil	578.42	K	Relay (1.0) Calculated Property
Tc	797.17	K	Relay (1.0) Calculated Property
Tfus	319.48	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[494.29; 582.96]	J/mol×K	[650.72; 882.66]
Cp,gas	494.29	J/mol×K	650.72	Joback Calculated Property
Cp,gas	512.43	J/mol×K	689.38	Joback Calculated Property
Cp,gas	529.18	J/mol×K	728.03	Joback Calculated Property
Cp,gas	544.59	J/mol×K	766.69	Joback Calculated Property
Cp,gas	558.67	J/mol×K	805.35	Joback Calculated Property
Cp,gas	571.45	J/mol×K	844.00	Joback Calculated Property
Cp,gas	582.96	J/mol×K	882.66	Joback Calculated Property
η	[0.0001661; 0.0027769]	Pa×s	[361.30; 650.72]
η	0.0027769	Pa×s	361.30	Joback Calculated Property
η	0.0013171	Pa×s	409.54	Joback Calculated Property
η	0.0007311	Pa×s	457.77	Joback Calculated Property
η	0.0004540	Pa×s	506.01	Joback Calculated Property
η	0.0003063	Pa×s	554.25	Joback Calculated Property
η	0.0002201	Pa×s	602.48	Joback Calculated Property
η	0.0001661	Pa×s	650.72	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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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