Chemical Properties of 2-Propenoic acid, 3-phenyl-, ethyl ester (CAS 103-36-6)

InChI

InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

InChI Key

KBEBGUQPQBELIU-CMDGGOBGSA-N

Formula

C11H12O2

SMILES

CCOC(=O)C=Cc1ccccc1

Molecular Weight¹

176.21

CAS

103-36-6

Other Names

• Cinnamic acid, ethyl ester
• Ethyl 3-phenyl-2-propenoate
• Ethyl 3-phenylacrylate
• Ethyl 3-phenylpropenoate
• Ethyl benzylideneacetate
• Ethyl cinnamate
• Ethyl «beta»-phenylacrylate
• NSC 6773
• trans-Ethyl cinnamate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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
ω	0.4702		Relay (1.0) Calculated Property
ΔfH°gas	-257.02	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.86	kJ/mol	Joback Calculated Property
ΔvapH°	66.32	kJ/mol	Relay (1.0) Calculated Property
IE	8.76	eV	Relay (1.0) Calculated Property
log10WS	[-3.00; -3.00]
log10WS	-3.00		Aq. Solubility Prediction
log10WS	-3.00		Estimated Solubility
logPoct/wat	2.263		Crippen Calculated Property
McVol	145.230	ml/mol	McGowan Calculated Property
Pc	2811.36	kPa	Joback Calculated Property
Inp	[1422.00; 1488.00]
Inp	1437.00		NIST
Inp	1437.20		NIST
Inp	1451.50		NIST
Inp	1422.00		NIST
Inp	1480.00		NIST
Inp	1474.00		NIST
Inp	1473.00		NIST
Inp	1464.00		NIST
Inp	1464.00		NIST
Inp	1430.00		NIST
Inp	1443.00		NIST
Inp	1461.00		NIST
Inp	1433.10		NIST
Inp	1435.50		NIST
Inp	1462.00		NIST
Inp	1447.00		NIST
Inp	1478.00		NIST
Inp	1446.00		NIST
Inp	1460.00		NIST
Inp	1431.00		NIST
Inp	1426.00		NIST
Inp	1430.00		NIST
Inp	1436.00		NIST
Inp	1462.00		NIST
Inp	1436.00		NIST
Inp	1475.00		NIST
Inp	1463.00		NIST
Inp	1460.00		NIST
Inp	1474.00		NIST
Inp	1426.00		NIST
Inp	1431.00		NIST
Inp	1455.00		NIST
Inp	1433.00		NIST
Inp	1480.00		NIST
Inp	1480.00		NIST
Inp	1460.00		NIST
Inp	1469.00		NIST
Inp	1464.00		NIST
Inp	1466.00		NIST
Inp	1466.00		NIST
Inp	1460.00		NIST
Inp	1428.00		NIST
Inp	1469.00		NIST
Inp	1451.00		NIST
Inp	1469.00		NIST
Inp	1460.00		NIST
Inp	1443.00		NIST
Inp	1464.00		NIST
Inp	1460.00		NIST
Inp	1440.00		NIST
Inp	1460.00		NIST
Inp	1462.00		NIST
Inp	1441.00		NIST
Inp	1469.00		NIST
Inp	1469.00		NIST
Inp	1431.00		NIST
Inp	1459.00		NIST
Inp	1488.00		NIST
Inp	1451.50		NIST
Inp	1478.00		NIST
Inp	1422.00		NIST
Inp	1464.00		NIST
Inp	1435.50		NIST
Inp	1460.00		NIST
Inp	1462.00		NIST
Inp	1474.00		NIST
I	[2081.00; 2173.00]
I	2081.00		NIST
I	2086.00		NIST
I	2108.00		NIST
I	2125.00		NIST
I	2129.00		NIST
I	2129.00		NIST
I	2126.00		NIST
I	2103.00		NIST
I	2139.00		NIST
I	2127.00		NIST
I	2108.00		NIST
I	2135.00		NIST
I	2106.00		NIST
I	2118.00		NIST
I	2150.00		NIST
I	2146.00		NIST
I	2104.00		NIST
I	2132.00		NIST
I	2160.00		NIST
I	2156.00		NIST
I	2139.00		NIST
I	2163.00		NIST
I	2131.00		NIST
I	2160.00		NIST
I	2135.00		NIST
I	2122.00		NIST
I	2122.00		NIST
I	2122.00		NIST
I	2102.00		NIST
I	2102.00		NIST
I	2118.00		NIST
I	2134.00		NIST
I	2131.00		NIST
I	2081.00		NIST
I	2167.00		NIST
I	2167.00		NIST
I	2081.00		NIST
I	2145.00		NIST
I	2135.00		NIST
I	2123.00		NIST
I	2160.00		NIST
I	2095.00		NIST
I	2165.00		NIST
I	2095.00		NIST
I	2125.00		NIST
I	2125.00		NIST
I	2173.00		NIST
I	2150.00		NIST
I	2156.00		NIST
I	2135.00		NIST
I	2102.00		NIST
I	2081.00		NIST
I	2118.00		NIST
I	2167.00		NIST
I	2160.00		NIST
I	2125.00		NIST
Tboil	[544.20; 545.65]	K
Tboil	544.20	K	NIST
Tboil	545.65 ± 0.50	K	NIST
Tc	721.54	K	Relay (1.0) Calculated Property
Tfus	281.48	K	Relay (1.0) Calculated Property
Vc	0.518	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[183.91; 445.83]	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			-2.97890e+01
Coefficient B			9.35120e-01
Coefficient C			-5.95000e-04
Coefficient D			1.35500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	183.91	J/mol×K	273.00	Calculated Property
Cp,gas	232.57	J/mol×K	353.78	Calculated Property
Cp,gas	275.33	J/mol×K	434.56	Calculated Property
Cp,gas	312.64	J/mol×K	515.33	Calculated Property
Cp,gas	344.92	J/mol×K	596.11	Calculated Property
Cp,gas	372.59	J/mol×K	676.89	Calculated Property
Cp,gas	396.09	J/mol×K	757.67	Calculated Property
Cp,gas	415.84	J/mol×K	838.44	Calculated Property
Cp,gas	432.28	J/mol×K	919.22	Calculated Property
Cp,gas	445.83	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0033338; 0.0001666]	Pa×s	[277.40; 529.59]	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			-1.19963e+01
Coefficient B			1.74558e+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.			277.40
Temperature range, max.			529.59
η	0.0033338	Pa×s	277.40	Calculated Property
η	0.0018716	Pa×s	305.42	Calculated Property
η	0.0011578	Pa×s	333.44	Calculated Property
η	0.0007716	Pa×s	361.46	Calculated Property
η	0.0005451	Pa×s	389.48	Calculated Property
η	0.0004035	Pa×s	417.50	Calculated Property
η	0.0003102	Pa×s	445.52	Calculated Property
η	0.0002460	Pa×s	473.54	Calculated Property
η	0.0002002	Pa×s	501.57	Calculated Property
η	0.0001666	Pa×s	529.59	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.36]	kPa	[360.80; 544.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.62889e+01
Coefficient B			-5.91885e+03
Coefficient C			-3.72580e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			360.80
Temperature range, max.			544.00
Pvap	0.13	kPa	360.80	Calculated Property
Pvap	0.40	kPa	381.16	Calculated Property
Pvap	1.04	kPa	401.51	Calculated Property
Pvap	2.46	kPa	421.87	Calculated Property
Pvap	5.33	kPa	442.22	Calculated Property
Pvap	10.73	kPa	462.58	Calculated Property
Pvap	20.25	kPa	482.93	Calculated Property
Pvap	36.18	kPa	503.29	Calculated Property
Pvap	61.55	kPa	523.64	Calculated Property
Pvap	100.36	kPa	544.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propenoic acid, 3-phenyl-, ethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility 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.
These property values are available through the Cheméo API. A free account gives you an access key.