Chemical Properties of (3Z),(2'E)-3-but-2'-enylidene-4,5,6,7-tetrahydrophthalide

InChI

InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h2-3,8H,4-7H2,1H3/b3-2+,11-8+

InChI Key

UXDOUGRRBVGDEB-FWTOVJONSA-N

Formula

C12H14O2

SMILES

CC=CC=C1OC(=O)C2=C1CCCC2

Molecular Weight¹

190.24

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ω	0.4244		Relay (1.0) Calculated Property
ΔfG°	78.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-251.77	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.12	kJ/mol	Joback Calculated Property
ΔvapH°	74.25	kJ/mol	Relay (1.0) Calculated Property
IE	8.24	eV	Relay (1.0) Calculated Property
log10WS	-3.26		Relay (1.0) Calculated Property
logPoct/wat	2.874		Crippen Calculated Property
McVol	152.760	ml/mol	McGowan Calculated Property
Pc	2902.98	kPa	Joback Calculated Property
Inp	[1804.00; 1804.00]
Inp	1804.00		NIST
Inp	1804.00		NIST
Tboil	566.46	K	Relay (1.0) Calculated Property
Tc	789.71	K	Relay (1.0) Calculated Property
Tfus	388.36	K	Relay (1.0) Calculated Property
Vc	0.512	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[391.71; 473.36]	J/mol×K	[624.28; 865.17]
Cp,gas	391.71	J/mol×K	624.28	Joback Calculated Property
Cp,gas	407.78	J/mol×K	664.43	Joback Calculated Property
Cp,gas	422.78	J/mol×K	704.58	Joback Calculated Property
Cp,gas	436.76	J/mol×K	744.72	Joback Calculated Property
Cp,gas	449.81	J/mol×K	784.87	Joback Calculated Property
Cp,gas	461.99	J/mol×K	825.02	Joback Calculated Property
Cp,gas	473.36	J/mol×K	865.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3Z),(2'E)-3-but-2'-enylidene-4,5,6,7-tetrahydrophthalide.

Sources

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

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