Chemical Properties of endo-Bicyclo[2.2.1]heptan-2-carboxylic acid, methyl ester

InChI

InChI=1S/C9H14O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h6-8H,2-5H2,1H3/t6-,7+,8-/m1/s1

InChI Key

BWGIKEUGPCOETD-GJMOJQLCSA-N

Formula

C9H14O2

SMILES

COC(=O)C1CC2CCC1C2

Molecular Weight¹

154.21

• 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-423.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.68	kJ/mol	Joback Calculated Property
ΔvapH°	63.08	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	1.596		Crippen Calculated Property
McVol	123.390	ml/mol	McGowan Calculated Property
Inp	1131.00		NIST
I	[1507.00; 1507.00]
I	1507.00		NIST
I	1507.00		NIST
Tboil	461.84	K	Relay (1.0) Calculated Property
Tfus	299.12	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[163.23; 459.67]	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			-7.95500e+01
Coefficient B			1.06972e+00
Coefficient C			-7.09800e-04
Coefficient D			1.79300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	163.23	J/mol×K	273.00	Calculated Property
Cp,gas	217.99	J/mol×K	353.78	Calculated Property
Cp,gas	265.98	J/mol×K	434.56	Calculated Property
Cp,gas	307.75	J/mol×K	515.33	Calculated Property
Cp,gas	343.88	J/mol×K	596.11	Calculated Property
Cp,gas	374.92	J/mol×K	676.89	Calculated Property
Cp,gas	401.46	J/mol×K	757.67	Calculated Property
Cp,gas	424.05	J/mol×K	838.44	Calculated Property
Cp,gas	443.27	J/mol×K	919.22	Calculated Property
Cp,gas	459.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015853; 0.0006895]	Pa×s	[261.64; 477.72]	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			-8.28769e+00
Coefficient B			4.81600e+02
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.			261.64
Temperature range, max.			477.72
η	0.0015853	Pa×s	261.64	Calculated Property
η	0.0013580	Pa×s	285.65	Calculated Property
η	0.0011916	Pa×s	309.66	Calculated Property
η	0.0010655	Pa×s	333.67	Calculated Property
η	0.0009671	Pa×s	357.68	Calculated Property
η	0.0008885	Pa×s	381.69	Calculated Property
η	0.0008246	Pa×s	405.70	Calculated Property
η	0.0007717	Pa×s	429.70	Calculated Property
η	0.0007273	Pa×s	453.71	Calculated Property
η	0.0006895	Pa×s	477.72	Calculated Property

Similar Compounds

Find more compounds similar to endo-Bicyclo[2.2.1]heptan-2-carboxylic acid, methyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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