Chemical Properties of (E)-2-Methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]heptan-2-yl)pent-2-enoic acid (CAS 872880-61-0)

InChI

InChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5+

InChI Key

PMCPDNGTLRPFQQ-BJMVGYQFSA-N

Formula

C15H22O2

SMILES

C=C1C2CCC(C2)C1(C)CCC=C(C)C(=O)O

Molecular Weight¹

234.33

CAS

872880-61-0

• 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	0.6474		Relay (1.0) Calculated Property
ΔfG°	30.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-412.91	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.97	kJ/mol	Joback Calculated Property
ΔvapH°	96.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-3.79		Relay (1.0) Calculated Property
logPoct/wat	3.790		Crippen Calculated Property
McVol	199.330	ml/mol	McGowan Calculated Property
Pc	2204.15	kPa	Joback Calculated Property
Inp	[1886.90; 1886.90]
Inp	1886.90		NIST
Inp	1886.90		NIST
Tboil	585.72	K	Relay (1.0) Calculated Property
Tc	831.25	K	Relay (1.0) Calculated Property
Tfus	433.74	K	Relay (1.0) Calculated Property
Vc	0.678	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[586.75; 673.51]	J/mol×K	[705.17; 905.75]
Cp,gas	586.75	J/mol×K	705.17	Joback Calculated Property
Cp,gas	602.31	J/mol×K	738.60	Joback Calculated Property
Cp,gas	617.24	J/mol×K	772.03	Joback Calculated Property
Cp,gas	631.68	J/mol×K	805.46	Joback Calculated Property
Cp,gas	645.78	J/mol×K	838.89	Joback Calculated Property
Cp,gas	659.68	J/mol×K	872.32	Joback Calculated Property
Cp,gas	673.51	J/mol×K	905.75	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-2-Methyl-5-((1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]heptan-2-yl)pent-2-enoic acid.

Sources

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

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