Chemical Properties of 2-Propenoic acid, 3-phenyl-, methyl ester (CAS 103-26-4)

InChI

InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3

InChI Key

CCRCUPLGCSFEDV-UHFFFAOYSA-N

Formula

C10H10O2

SMILES

COC(=O)C=Cc1ccccc1

Molecular Weight¹

162.19

CAS

103-26-4

Other Names

• Cinnamic acid, methyl ester
• Methyl cinnamate
• Methyl cinnamylate
• Methyl 3-phenylpropenoate
• Methyl 3-phenyl-2-propenoate
• Methyl 3-phenylacrylate
• Methyl ester of cinnamic acid
• 3-Phenyl-2-propenoic acid methyl ester
• Methyl 3-phenylprop-2-enoate
• NSC 9411
• SemaSORB 9815
• 3-Phenyl-2-propenoic acid methyl ester (methyl cinnamate)
• Methyl cinnamate (isomer)

• ω : Acentric Factor.
• C_p,gas : Ideal gas 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_fusH : Enthalpy of fusion at a given temperature (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_p : 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	0.4352		Relay (1.0) Calculated Property
ΔfH°gas	-216.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.27	kJ/mol	Joback Calculated Property
ΔvapH°	64.81	kJ/mol	Relay (1.0) Calculated Property
IE	8.80	eV	Relay (1.0) Calculated Property
log10WS	-2.68		Relay (1.0) Calculated Property
logPoct/wat	1.873		Crippen Calculated Property
McVol	131.140	ml/mol	McGowan Calculated Property
Pc	3121.00	kPa	Joback Calculated Property
Inp	[1336.00; 1402.00]
Inp	1370.50		NIST
Inp	1394.00		NIST
Inp	1365.00		NIST
Inp	1370.00		NIST
Inp	1397.00		NIST
Inp	1373.00		NIST
Inp	1380.00		NIST
Inp	1378.00		NIST
Inp	1378.00		NIST
Inp	1389.00		NIST
Inp	1343.00		NIST
Inp	1350.00		NIST
Inp	1363.00		NIST
Inp	1363.00		NIST
Inp	1379.00		NIST
Inp	1379.00		NIST
Inp	1402.00		NIST
Inp	1344.00		NIST
Inp	1344.00		NIST
Inp	1386.00		NIST
Inp	1379.00		NIST
Inp	1342.00		NIST
Inp	1388.00		NIST
Inp	1365.00		NIST
Inp	1399.00		NIST
Inp	1342.00		NIST
Inp	1343.00		NIST
Inp	1344.00		NIST
Inp	1348.00		NIST
Inp	1346.00		NIST
Inp	1343.00		NIST
Inp	1339.00		NIST
Inp	1348.00		NIST
Inp	1380.00		NIST
Inp	1397.00		NIST
Inp	1399.00		NIST
Inp	1377.00		NIST
Inp	1389.00		NIST
Inp	1347.00		NIST
Inp	1379.00		NIST
Inp	1352.00		NIST
Inp	1336.00		NIST
Inp	1380.00		NIST
Inp	1347.00		NIST
Inp	1370.50		NIST
Ip	[2020.00; 2103.00]
Ip	2050.00		NIST
Ip	Outlier 2103.00		NIST
Ip	2070.00		NIST
Ip	Outlier 2103.00		NIST
Ip	2095.00		NIST
Ip	2056.00		NIST
Ip	2020.00		NIST
Ip	2020.00		NIST
Ip	2080.00		NIST
Ip	2040.00		NIST
Ip	2050.00		NIST
Ip	2065.00		NIST
Ip	2078.00		NIST
Ip	2051.00		NIST
Ip	2045.00		NIST
Ip	2073.00		NIST
Ip	2071.00		NIST
Ip	2071.00		NIST
Ip	2062.00		NIST
Ip	2024.00		NIST
Ip	2047.00		NIST
Ip	2068.00		NIST
Ip	2050.00		NIST
Ip	2078.00		NIST
Ip	2050.00		NIST
Ip	2056.00		NIST
Ip	2051.00		NIST
Ip	2051.00		NIST
Ip	2050.00		NIST
Ip	2065.00		NIST
Ip	Outlier 2103.00		NIST
Ip	2020.00		NIST
Ip	2065.00		NIST
Ip	2051.00		NIST
Ip	2062.00		NIST
Tboil	534.20	K	NIST
Tc	720.33	K	Relay (1.0) Calculated Property
Tfus	308.00 ± 1.50	K	NIST
Vc	0.462	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

Property	Value	Unit	Temperature (K)	Source
ΔfusH	33.10	kJ/mol	309.00	NIST
ΔvapH	[50.50; 62.40]	kJ/mol	[310.50; 483.00]
ΔvapH	62.40	kJ/mol	310.50	NIST
ΔvapH	58.30	kJ/mol	443.00	NIST
ΔvapH	59.90 ± 0.20	kJ/mol	483.00	NIST
ΔvapH	56.90 ± 0.20	kJ/mol	483.00	NIST
ΔvapH	53.80 ± 0.30	kJ/mol	483.00	NIST
ΔvapH	50.50 ± 0.50	kJ/mol	483.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[162.70; 394.24]	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			-2.88800e+01
Coefficient B			8.40120e-01
Coefficient C			-5.40600e-04
Coefficient D			1.23600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	162.70	J/mol×K	273.00	Calculated Property
Cp,gas	206.15	J/mol×K	353.78	Calculated Property
Cp,gas	244.26	J/mol×K	434.56	Calculated Property
Cp,gas	277.41	J/mol×K	515.33	Calculated Property
Cp,gas	306.01	J/mol×K	596.11	Calculated Property
Cp,gas	330.43	J/mol×K	676.89	Calculated Property
Cp,gas	351.07	J/mol×K	757.67	Calculated Property
Cp,gas	368.33	J/mol×K	838.44	Calculated Property
Cp,gas	382.59	J/mol×K	919.22	Calculated Property
Cp,gas	394.24	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014759; 0.0001698]	Pa×s	[308.00; 516.17]	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			-1.18802e+01
Coefficient B			1.65142e+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.			308.00
Temperature range, max.			516.17
η	0.0014759	Pa×s	308.00	Calculated Property
η	0.0010148	Pa×s	331.13	Calculated Property
η	0.0007328	Pa×s	354.26	Calculated Property
η	0.0005507	Pa×s	377.39	Calculated Property
η	0.0004277	Pa×s	400.52	Calculated Property
η	0.0003415	Pa×s	423.65	Calculated Property
η	0.0002791	Pa×s	446.78	Calculated Property
η	0.0002327	Pa×s	469.91	Calculated Property
η	0.0001973	Pa×s	493.04	Calculated Property
η	0.0001698	Pa×s	516.17	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 101.12]	kPa	[350.60; 536.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52894e+01
Coefficient B			-5.16539e+03
Coefficient C			-5.20340e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			350.60
Temperature range, max.			536.00
Pvap	0.13	kPa	350.60	Calculated Property
Pvap	0.41	kPa	371.20	Calculated Property
Pvap	1.09	kPa	391.80	Calculated Property
Pvap	2.60	kPa	412.40	Calculated Property
Pvap	5.64	kPa	433.00	Calculated Property
Pvap	11.32	kPa	453.60	Calculated Property
Pvap	21.20	kPa	474.20	Calculated Property
Pvap	37.46	kPa	494.80	Calculated Property
Pvap	62.92	kPa	515.40	Calculated Property
Pvap	101.12	kPa	536.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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