Chemical Properties of 1,4-Cyclohexadiene-1-carboxylic acid, methyl ester (CAS 50983-21-6)

InChI

InChI=1S/C8H10O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3

InChI Key

MQVGWLAOVAXSOP-UHFFFAOYSA-N

Formula

C8H10O2

SMILES

COC(=O)C1=CCC=CC1

Molecular Weight¹

138.16

CAS

50983-21-6

Other Names

• Methyl 2,5-dihydrobenzoate

• 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).
• 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	0.3270		Relay (1.0) Calculated Property
ΔfG°	-134.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-196.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	12.08	kJ/mol	Joback Calculated Property
ΔvapH°	58.29	kJ/mol	Relay (1.0) Calculated Property
IE	9.19	eV	Relay (1.0) Calculated Property
log10WS	-1.68		Relay (1.0) Calculated Property
logPoct/wat	1.436		Crippen Calculated Property
McVol	111.560	ml/mol	McGowan Calculated Property
Pc	3695.46	kPa	Joback Calculated Property
Inp	[1324.00; 1324.00]
Inp	1324.00		NIST
Inp	1324.00		NIST
Tboil	464.16	K	Relay (1.0) Calculated Property
Tc	659.15	K	Relay (1.0) Calculated Property
Tfus	260.72	K	Relay (1.0) Calculated Property
Vc	0.383	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[230.49; 297.20]	J/mol×K	[486.25; 703.70]
Cp,gas	230.49	J/mol×K	486.25	Joback Calculated Property
Cp,gas	243.28	J/mol×K	522.49	Joback Calculated Property
Cp,gas	255.39	J/mol×K	558.73	Joback Calculated Property
Cp,gas	266.82	J/mol×K	594.97	Joback Calculated Property
Cp,gas	277.59	J/mol×K	631.21	Joback Calculated Property
Cp,gas	287.71	J/mol×K	667.46	Joback Calculated Property
Cp,gas	297.20	J/mol×K	703.70	Joback Calculated Property
η	[0.0002466; 0.0027462]	Pa×s	[277.74; 486.25]
η	0.0027462	Pa×s	277.74	Joback Calculated Property
η	0.0014698	Pa×s	312.49	Joback Calculated Property
η	0.0008915	Pa×s	347.24	Joback Calculated Property
η	0.0005922	Pa×s	382.00	Joback Calculated Property
η	0.0004212	Pa×s	416.75	Joback Calculated Property
η	0.0003157	Pa×s	451.50	Joback Calculated Property
η	0.0002466	Pa×s	486.25	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Cyclohexadiene-1-carboxylic acid, methyl ester.

Sources

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

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