Chemical Properties of (E)-(1R,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 3-(benzo[d][1,3]dioxol-5-yl)acrylate (CAS 400771-30-4)

InChI

InChI=1S/C20H24O4/c1-19(2)14-8-9-20(19,3)17(11-14)24-18(21)7-5-13-4-6-15-16(10-13)23-12-22-15/h4-7,10,14,17H,8-9,11-12H2,1-3H3/b7-5+

InChI Key

PYUDOIXLMHGZJD-FNORWQNLSA-N

Formula

C20H24O4

SMILES

CC1(C)C2CCC1(C)C(OC(=O)C=Cc1ccc3c(c1)OCO3)C2

Molecular Weight¹

328.40

CAS

400771-30-4

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	42.13	kJ/mol	Joback Calculated Property
log10WS	-5.25		Relay (1.0) Calculated Property
logPoct/wat	4.187		Crippen Calculated Property
McVol	251.200	ml/mol	McGowan Calculated Property
Inp	[2652.90; 2652.90]
Inp	2652.90		NIST
Inp	2652.90		NIST
Tboil	648.04	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[333.85; 905.42]	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			-2.24620e+02
Coefficient B			2.66556e+00
Coefficient C			-2.54672e-03
Coefficient D			1.01120e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	333.85	J/mol×K	273.00	Calculated Property
Cp,gas	444.43	J/mol×K	353.78	Calculated Property
Cp,gas	535.77	J/mol×K	434.56	Calculated Property
Cp,gas	611.09	J/mol×K	515.33	Calculated Property
Cp,gas	673.58	J/mol×K	596.11	Calculated Property
Cp,gas	726.42	J/mol×K	676.89	Calculated Property
Cp,gas	772.84	J/mol×K	757.67	Calculated Property
Cp,gas	816.01	J/mol×K	838.44	Calculated Property
Cp,gas	859.14	J/mol×K	919.22	Calculated Property
Cp,gas	905.42	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (E)-(1R,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl 3-(benzo[d][1,3]dioxol-5-yl)acrylate.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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