Chemical Properties of 3-Butenoic acid, ethyl ester (CAS 1617-18-1)

InChI

InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3H,1,4-5H2,2H3

InChI Key

BFMKFCLXZSUVPI-UHFFFAOYSA-N

Formula

C6H10O2

SMILES

C=CCC(=O)OCC

Molecular Weight¹

114.14

CAS

1617-18-1

Other Names

• Ethyl 3-butenoate

• ω : Acentric Factor.
• 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).
• 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	0.3557		Relay (1.0) Calculated Property
ΔfG°	-222.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-360.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.38	kJ/mol	Joback Calculated Property
ΔvapH°	41.96	kJ/mol	Relay (1.0) Calculated Property
IE	9.56	eV	Relay (1.0) Calculated Property
log10WS	-0.99		Relay (1.0) Calculated Property
logPoct/wat	1.126		Crippen Calculated Property
McVol	98.540	ml/mol	McGowan Calculated Property
Pc	3276.53	kPa	Joback Calculated Property
Inp	[767.00; 770.00]
Inp	770.00		NIST
Inp	767.00		NIST
Inp	770.00		NIST
Ip	1105.00		NIST
Tboil	384.74	K	Relay (1.0) Calculated Property
Tc	587.14	K	Relay (1.0) Calculated Property
Tfus	186.19	K	Relay (1.0) Calculated Property
Vc	0.358	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[139.29; 308.47]	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			1.98520e+01
Coefficient B			4.99020e-01
Coefficient C			-2.30900e-04
Coefficient D			2.05000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	139.29	J/mol×K	273.00	Calculated Property
Cp,gas	168.40	J/mol×K	353.78	Calculated Property
Cp,gas	194.78	J/mol×K	434.56	Calculated Property
Cp,gas	218.50	J/mol×K	515.33	Calculated Property
Cp,gas	239.62	J/mol×K	596.11	Calculated Property
Cp,gas	258.20	J/mol×K	676.89	Calculated Property
Cp,gas	274.31	J/mol×K	757.67	Calculated Property
Cp,gas	288.02	J/mol×K	838.44	Calculated Property
Cp,gas	299.38	J/mol×K	919.22	Calculated Property
Cp,gas	308.47	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0051611; 0.0002445]	Pa×s	[197.95; 398.37]	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			-1.13285e+01
Coefficient B			1.19996e+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.			197.95
Temperature range, max.			398.37
η	0.0051611	Pa×s	197.95	Calculated Property
η	0.0027959	Pa×s	220.22	Calculated Property
η	0.0016952	Pa×s	242.49	Calculated Property
η	0.0011180	Pa×s	264.76	Calculated Property
η	0.0007866	Pa×s	287.02	Calculated Property
η	0.0005821	Pa×s	309.29	Calculated Property
η	0.0004486	Pa×s	331.56	Calculated Property
η	0.0003572	Pa×s	353.83	Calculated Property
η	0.0002922	Pa×s	376.10	Calculated Property
η	0.0002445	Pa×s	398.37	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[293.78; 421.97]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48589e+01
Coefficient B			-3.54977e+03
Coefficient C			-5.01680e+01
Temperature range, min.			293.78
Temperature range, max.			421.97
Pvap	1.33	kPa	293.78	Calculated Property
Pvap	2.98	kPa	308.02	Calculated Property
Pvap	6.13	kPa	322.27	Calculated Property
Pvap	11.73	kPa	336.51	Calculated Property
Pvap	21.10	kPa	350.75	Calculated Property
Pvap	36.00	kPa	365.00	Calculated Property
Pvap	58.66	kPa	379.24	Calculated Property
Pvap	91.76	kPa	393.48	Calculated Property
Pvap	138.53	kPa	407.73	Calculated Property
Pvap	202.64	kPa	421.97	Calculated Property

Similar Compounds

Find more compounds similar to 3-Butenoic acid, ethyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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