Chemical Properties of 2-Heptenoic acid, 3-methylphenyl ester

InChI

InChI=1S/C14H18O2/c1-3-4-5-6-10-14(15)16-13-9-7-8-12(2)11-13/h6-11H,3-5H2,1-2H3/b10-6+

InChI Key

AFDOMHJVYWVYGL-UXBLZVDNSA-N

Formula

C14H18O2

SMILES

CCCC/C=C/C(=O)Oc1cccc(C)c1

Molecular Weight¹

218.30

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-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
ΔfusH°	30.24	kJ/mol	Joback Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
log10WS	-4.93		Relay (1.0) Calculated Property
logPoct/wat	3.647		Crippen Calculated Property
McVol	187.500	ml/mol	McGowan Calculated Property
Inp	[1756.00; 1756.00]
Inp	1756.00		NIST
Inp	1756.00		NIST
Tboil	549.12	K	Relay (1.0) Calculated Property
Tfus	260.23	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[250.10; 597.56]	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			-1.82170e+01
Coefficient B			1.16064e+00
Coefficient C			-6.91160e-04
Coefficient D			1.46300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	250.10	J/mol×K	273.00	Calculated Property
Cp,gas	312.36	J/mol×K	353.78	Calculated Property
Cp,gas	367.63	J/mol×K	434.56	Calculated Property
Cp,gas	416.37	J/mol×K	515.33	Calculated Property
Cp,gas	459.04	J/mol×K	596.11	Calculated Property
Cp,gas	496.11	J/mol×K	676.89	Calculated Property
Cp,gas	528.03	J/mol×K	757.67	Calculated Property
Cp,gas	555.27	J/mol×K	838.44	Calculated Property
Cp,gas	578.29	J/mol×K	919.22	Calculated Property
Cp,gas	597.56	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0020729; 0.0001442]	Pa×s	[323.73; 574.56]	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			-1.22851e+01
Coefficient B			1.97680e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			323.73
Temperature range, max.			574.56
η	0.0020729	Pa×s	323.73	Calculated Property
η	0.0012775	Pa×s	351.60	Calculated Property
η	0.0008453	Pa×s	379.47	Calculated Property
η	0.0005919	Pa×s	407.34	Calculated Property
η	0.0004338	Pa×s	435.21	Calculated Property
η	0.0003300	Pa×s	463.08	Calculated Property
η	0.0002590	Pa×s	490.95	Calculated Property
η	0.0002086	Pa×s	518.82	Calculated Property
η	0.0001718	Pa×s	546.69	Calculated Property
η	0.0001442	Pa×s	574.56	Calculated Property

Similar Compounds

Find more compounds similar to 2-Heptenoic acid, 3-methylphenyl 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

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.
These property values are available through the Cheméo API. A free account gives you an access key.